data_1ard_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 1ard _Structure_validation_residue.Date_analyzed 2016-10-06 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 ' 103' ' ' SER . . . . . 0.571 ' O ' ' C ' ' A' ' 104' ' ' PHE . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 110.013 -0.365 . . . . 0.0 110.013 . . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 104' ' ' PHE . . . . . 0.571 ' C ' ' O ' ' A' ' 103' ' ' SER . 41.8 m-85 -22.21 136.97 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.465 1.103 . . . . 0.0 111.008 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 105' ' ' VAL . . . . . 0.557 ' CG2' ' O ' ' A' ' 103' ' ' SER . 11.3 t -142.06 122.34 11.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 0.0 109.301 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 106' ' ' CYS . . . . . 0.786 ' O ' ' N ' ' A' ' 110' ' ' THR . 22.2 t -59.67 98.39 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.109 . . . . 0.0 108.316 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 54.9 mm-40 -52.77 -10.28 0.16 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 110.3 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 108' ' ' VAL . . . . . 0.605 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 54.9 t -83.16 -71.59 0.4 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.48 1.113 . . . . 0.0 109.241 -179.946 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 109' ' ' CYS . . . . . 0.522 ' SG ' ' HB2' ' A' ' 111' ' ' ARG . 28.2 p -94.85 6.8 47.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 108.293 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 110' ' ' THR . . . . . 0.786 ' N ' ' O ' ' A' ' 106' ' ' CYS . 31.8 p 52.33 42.63 31.07 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.527 1.142 . . . . 0.0 110.38 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 111' ' ' ARG . . . . . 0.522 ' HB2' ' SG ' ' A' ' 109' ' ' CYS . 41.9 mtt-85 -95.52 132.7 40.34 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.55 1.157 . . . . 0.0 110.305 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 112' ' ' ALA . . . . . 0.408 ' HA ' ' O ' ' A' ' 104' ' ' PHE . . . -101.54 139.48 37.13 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.509 1.131 . . . . 0.0 109.309 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 92.0 m-85 -131.5 158.05 41.92 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.11 . . . . 0.0 111.022 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -79.87 -19.72 47.62 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.509 1.13 . . . . 0.0 109.357 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -126.91 151.54 48.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.148 . . . . 0.0 110.308 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 116' ' ' GLN . . . . . 0.562 ' HG2' ' CZ ' ' A' ' 104' ' ' PHE . 1.0 OUTLIER -73.64 -45.86 50.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.449 1.093 . . . . 0.0 110.297 179.986 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 117' ' ' GLU . . . . . 0.432 ' N ' ' CD ' ' A' ' 117' ' ' GLU . 4.9 mm-40 -45.66 -44.98 13.75 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.453 1.095 . . . . 0.0 110.318 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 118' ' ' HIS . . . . . . . . . . . . . 28.7 m170 -51.82 -49.07 63.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 109.583 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 119' ' ' LEU . . . . . 0.525 HD13 ' C ' ' A' ' 119' ' ' LEU . 0.4 OUTLIER -60.5 -61.94 2.23 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 109.362 179.979 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 120' ' ' LYS . . . . . 0.434 ' O ' ' HB2' ' A' ' 123' ' ' TYR . 5.1 tptm -43.86 -66.05 0.43 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.455 1.097 . . . . 0.0 109.285 179.935 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 121' ' ' ARG . . . . . 0.448 ' O ' ' HB3' ' A' ' 124' ' ' ARG . 1.6 tpp180 -50.61 -37.99 43.34 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.493 1.121 . . . . 0.0 110.307 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 122' ' ' HIS . . . . . 0.491 ' HB3' ' O ' ' A' ' 119' ' ' LEU . 28.9 t60 -59.92 -43.62 94.78 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.522 1.139 . . . . 0.0 109.607 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 123' ' ' TYR . . . . . 0.588 ' O ' ' N ' ' A' ' 126' ' ' HIS . 0.2 OUTLIER -58.6 -43.44 89.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 110.996 179.96 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 124' ' ' ARG . . . . . 0.683 ' C ' ' CD ' ' A' ' 124' ' ' ARG . 0.0 OUTLIER -28.41 -43.09 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 1.113 . . . . 0.0 110.292 -179.959 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 125' ' ' SER . . . . . 0.595 ' N ' ' HG3' ' A' ' 124' ' ' ARG . 3.3 p -70.58 -53.22 16.89 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 110.011 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 126' ' ' HIS . . . . . 0.588 ' N ' ' O ' ' A' ' 123' ' ' TYR . 8.0 m-70 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.13 . . . . 0.0 109.607 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 103' ' ' SER . . . . . 0.588 ' O ' ' C ' ' A' ' 104' ' ' PHE . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.992 -0.373 . . . . 0.0 109.992 . . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 104' ' ' PHE . . . . . 0.588 ' C ' ' O ' ' A' ' 103' ' ' SER . 12.0 m-85 -19.37 131.46 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.467 1.105 . . . . 0.0 111.044 179.946 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 105' ' ' VAL . . . . . 0.519 ' CG2' ' O ' ' A' ' 103' ' ' SER . 7.1 t -135.75 118.67 22.67 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.418 0 O-C-N 124.537 1.148 . . . . 0.0 109.263 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 106' ' ' CYS . . . . . 0.81 ' O ' ' N ' ' A' ' 110' ' ' THR . 17.9 t -57.84 86.94 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.449 1.093 . . . . 0.0 108.268 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 107' ' ' GLU . . . . . 0.492 ' N ' ' CD ' ' A' ' 107' ' ' GLU . 0.0 OUTLIER -44.58 -22.09 0.07 Allowed 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.451 1.094 . . . . 0.0 110.322 179.991 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 108' ' ' VAL . . . . . 0.567 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 55.0 t -66.09 -72.88 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.435 1.084 . . . . 0.0 109.285 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 109' ' ' CYS . . . . . 0.663 ' O ' ' OG1' ' A' ' 110' ' ' THR . 31.9 p -89.26 -15.97 32.3 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 0.0 108.33 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 110' ' ' THR . . . . . 0.81 ' N ' ' O ' ' A' ' 106' ' ' CYS . 2.4 p 76.36 39.75 0.26 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.498 1.123 . . . . 0.0 110.381 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 111' ' ' ARG . . . . . 0.501 ' HG3' ' SG ' ' A' ' 109' ' ' CYS . 7.1 mtp85 -97.67 132.85 42.94 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.545 1.153 . . . . 0.0 110.268 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 112' ' ' ALA . . . . . . . . . . . . . . . -103.58 147.95 26.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 0.0 109.319 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 93.0 m-85 -139.56 167.28 22.44 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.537 1.148 . . . . 0.0 111.019 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -86.94 -22.15 25.8 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.526 1.141 . . . . 0.0 109.311 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 115' ' ' ARG . . . . . 0.409 ' HD3' ' NE2' ' A' ' 118' ' ' HIS . 8.0 mtp85 -122.19 154.54 37.33 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.516 1.135 . . . . 0.0 110.326 -179.944 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 116' ' ' GLN . . . . . 0.542 ' HG2' ' CZ ' ' A' ' 104' ' ' PHE . 0.0 OUTLIER -75.66 -43.87 45.4 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.45 1.094 . . . . 0.0 110.286 -179.998 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 117' ' ' GLU . . . . . 0.456 ' N ' ' CD ' ' A' ' 117' ' ' GLU . 2.1 mm-40 -48.65 -40.25 27.21 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.126 . . . . 0.0 110.276 -179.923 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 118' ' ' HIS . . . . . 0.409 ' NE2' ' HD3' ' A' ' 115' ' ' ARG . 37.2 m170 -53.3 -47.93 68.8 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 109.524 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 119' ' ' LEU . . . . . 0.547 HD13 ' C ' ' A' ' 119' ' ' LEU . 0.5 OUTLIER -62.38 -63.46 1.23 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.543 1.152 . . . . 0.0 109.29 -179.966 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 120' ' ' LYS . . . . . 0.518 ' C ' ' CD ' ' A' ' 120' ' ' LYS . 0.0 OUTLIER -45.4 -60.61 2.06 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.509 1.131 . . . . 0.0 109.349 -179.953 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 121' ' ' ARG . . . . . 0.521 ' O ' ' CD ' ' A' ' 124' ' ' ARG . 3.2 tmt_? -54.04 -36.14 62.73 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.496 1.123 . . . . 0.0 110.294 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 122' ' ' HIS . . . . . 0.469 ' O ' ' HD2' ' A' ' 124' ' ' ARG . 19.8 t60 -64.86 -43.23 93.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.545 1.153 . . . . 0.0 109.585 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 123' ' ' TYR . . . . . 0.558 ' O ' ' N ' ' A' ' 125' ' ' SER . 0.2 OUTLIER -54.1 -32.97 56.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.44 1.088 . . . . 0.0 110.973 -179.923 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 124' ' ' ARG . . . . . 0.557 ' CD ' ' N ' ' A' ' 125' ' ' SER . 0.0 OUTLIER -36.1 -28.2 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.431 1.082 . . . . 0.0 110.225 -179.978 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 125' ' ' SER . . . . . 0.558 ' N ' ' O ' ' A' ' 123' ' ' TYR . 3.8 p -79.78 -54.14 6.13 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.563 1.164 . . . . 0.0 109.958 -179.939 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 126' ' ' HIS . . . . . 0.474 ' N ' ' O ' ' A' ' 123' ' ' TYR . 24.9 m-70 . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.521 1.138 . . . . 0.0 109.596 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 103' ' ' SER . . . . . 0.608 ' O ' ' CG2' ' A' ' 105' ' ' VAL . 1.5 m . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 110.015 -0.365 . . . . 0.0 110.015 . . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 104' ' ' PHE . . . . . 0.538 ' CZ ' ' HG2' ' A' ' 116' ' ' GLN . 9.2 m-85 -35.7 132.48 0.46 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.554 1.159 . . . . 0.0 111.035 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 105' ' ' VAL . . . . . 0.608 ' CG2' ' O ' ' A' ' 103' ' ' SER . 12.3 t -139.24 113.41 7.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.533 1.146 . . . . 0.0 109.318 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 106' ' ' CYS . . . . . 0.794 ' O ' ' N ' ' A' ' 110' ' ' THR . 42.3 t -51.15 96.95 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.539 1.149 . . . . 0.0 108.292 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 107' ' ' GLU . . . . . 0.4 ' N ' ' O ' ' A' ' 105' ' ' VAL . 5.9 pt-20 -55.63 -19.72 11.4 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.424 1.077 . . . . 0.0 110.313 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 108' ' ' VAL . . . . . 0.722 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 36.9 t -67.57 -67.05 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.565 1.165 . . . . 0.0 109.303 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 109' ' ' CYS . . . . . 1.051 ' O ' ' OG1' ' A' ' 110' ' ' THR . 22.9 p -93.76 -33.88 13.43 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.472 1.108 . . . . 0.0 108.26 -179.93 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 110' ' ' THR . . . . . 1.051 ' OG1' ' O ' ' A' ' 109' ' ' CYS . 33.0 p 95.28 36.79 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.49 1.119 . . . . 0.0 110.405 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 111' ' ' ARG . . . . . 0.472 ' HG3' ' SG ' ' A' ' 109' ' ' CYS . 78.2 mtt180 -97.5 125.06 41.97 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.419 1.074 . . . . 0.0 110.332 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 112' ' ' ALA . . . . . . . . . . . . . . . -93.46 153.3 18.55 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.493 1.121 . . . . 0.0 109.303 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 92.0 m-85 -144.06 171.44 14.26 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.449 1.093 . . . . 0.0 111.003 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -88.08 -37.44 16.25 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.482 1.113 . . . . 0.0 109.273 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 5.6 mtp180 -107.96 154.73 21.2 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.563 1.164 . . . . 0.0 110.283 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 116' ' ' GLN . . . . . 0.538 ' HG2' ' CZ ' ' A' ' 104' ' ' PHE . 0.0 OUTLIER -74.74 -36.67 62.63 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.457 1.098 . . . . 0.0 110.293 -179.952 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 117' ' ' GLU . . . . . 0.488 ' N ' ' CD ' ' A' ' 117' ' ' GLU . 3.2 mm-40 -54.54 -38.81 67.04 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.472 1.108 . . . . 0.0 110.327 179.951 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 118' ' ' HIS . . . . . 0.452 ' O ' ' CB ' ' A' ' 122' ' ' HIS . 41.1 m170 -53.49 -48.31 69.04 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.516 1.135 . . . . 0.0 109.612 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 119' ' ' LEU . . . . . 0.525 HD13 ' C ' ' A' ' 119' ' ' LEU . 0.3 OUTLIER -62.24 -62.32 1.85 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.531 1.144 . . . . 0.0 109.223 -179.986 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 120' ' ' LYS . . . . . 0.405 ' O ' ' HB2' ' A' ' 123' ' ' TYR . 6.2 tptt -46.69 -68.88 0.15 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.482 1.114 . . . . 0.0 109.287 -179.939 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 121' ' ' ARG . . . . . 0.539 ' O ' ' NE ' ' A' ' 124' ' ' ARG . 11.1 tpp180 -47.01 -34.46 5.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.5 1.125 . . . . 0.0 110.333 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 122' ' ' HIS . . . . . 0.482 ' HB3' ' O ' ' A' ' 119' ' ' LEU . 24.0 t60 -65.99 -52.44 49.41 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.53 1.144 . . . . 0.0 109.562 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 123' ' ' TYR . . . . . 0.68 ' O ' ' N ' ' A' ' 126' ' ' HIS . 0.2 OUTLIER -41.39 -39.53 1.49 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.387 1.054 . . . . 0.0 110.99 179.972 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 124' ' ' ARG . . . . . 0.539 ' NE ' ' O ' ' A' ' 121' ' ' ARG . 0.0 OUTLIER -32.25 -40.96 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.47 1.106 . . . . 0.0 110.26 -179.956 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 125' ' ' SER . . . . . 0.5 ' N ' ' HG2' ' A' ' 124' ' ' ARG . 3.1 p -66.21 -44.28 84.34 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 110.004 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 126' ' ' HIS . . . . . 0.68 ' N ' ' O ' ' A' ' 123' ' ' TYR . 31.5 m-70 . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.51 1.131 . . . . 0.0 109.63 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 103' ' ' SER . . . . . 0.584 ' O ' ' C ' ' A' ' 104' ' ' PHE . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 110.02 -0.363 . . . . 0.0 110.02 . . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 104' ' ' PHE . . . . . 0.584 ' C ' ' O ' ' A' ' 103' ' ' SER . 44.7 m-85 -20.82 136.28 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.476 1.11 . . . . 0.0 111.044 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 105' ' ' VAL . . . . . 0.561 ' CG2' ' O ' ' A' ' 103' ' ' SER . 4.1 t -141.73 126.71 17.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 109.247 -179.942 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 106' ' ' CYS . . . . . 0.736 ' O ' ' N ' ' A' ' 110' ' ' THR . 30.8 t -57.14 105.09 0.19 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.53 1.144 . . . . 0.0 108.321 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 3.6 mp0 -59.01 -5.19 0.59 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.544 1.152 . . . . 0.0 110.252 -179.936 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 108' ' ' VAL . . . . . 0.606 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 41.7 t -90.88 -70.4 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.468 1.105 . . . . 0.0 109.261 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 109' ' ' CYS . . . . . 0.835 ' O ' ' OG1' ' A' ' 110' ' ' THR . 30.2 p -88.22 -24.0 23.39 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.539 1.149 . . . . 0.0 108.265 -179.947 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 110' ' ' THR . . . . . 0.835 ' OG1' ' O ' ' A' ' 109' ' ' CYS . 7.7 p 85.01 28.94 0.06 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.115 . . . . 0.0 110.361 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 111' ' ' ARG . . . . . 0.44 ' O ' ' HA ' ' A' ' 105' ' ' VAL . 14.2 mtt180 -84.8 131.22 34.56 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.439 1.087 . . . . 0.0 110.25 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 112' ' ' ALA . . . . . 0.438 ' HA ' ' O ' ' A' ' 104' ' ' PHE . . . -98.86 141.7 31.31 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.53 1.143 . . . . 0.0 109.277 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 97.9 m-85 -132.02 157.88 42.97 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.471 1.107 . . . . 0.0 111.006 179.963 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -77.19 -20.68 55.07 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.577 1.173 . . . . 0.0 109.349 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 115' ' ' ARG . . . . . 0.57 ' HD3' ' CE1' ' A' ' 118' ' ' HIS . 0.0 OUTLIER -128.23 151.47 49.23 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.52 1.137 . . . . 0.0 110.254 179.989 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 116' ' ' GLN . . . . . 0.574 ' HG3' ' CE2' ' A' ' 104' ' ' PHE . 1.1 mp0 -71.54 -46.02 60.7 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.453 1.096 . . . . 0.0 110.267 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 117' ' ' GLU . . . . . 0.411 ' OE2' ' OE1' ' A' ' 116' ' ' GLN . 7.3 mm-40 -44.66 -46.33 10.16 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.495 1.122 . . . . 0.0 110.283 -179.95 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 118' ' ' HIS . . . . . 0.57 ' CE1' ' HD3' ' A' ' 115' ' ' ARG . 20.7 m170 -50.84 -49.88 57.89 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.529 1.143 . . . . 0.0 109.578 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 119' ' ' LEU . . . . . 0.516 HD13 ' C ' ' A' ' 119' ' ' LEU . 0.5 OUTLIER -59.02 -62.38 1.93 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.523 1.14 . . . . 0.0 109.273 -179.951 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 1.2 mptt -46.11 -62.52 1.3 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.545 1.153 . . . . 0.0 109.334 179.934 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 121' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -51.44 -36.63 44.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.583 1.177 . . . . 0.0 110.338 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 122' ' ' HIS . . . . . 0.437 ' HB3' ' O ' ' A' ' 119' ' ' LEU . 21.7 t60 -63.83 -54.71 30.72 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.569 1.168 . . . . 0.0 109.611 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 123' ' ' TYR . . . . . 0.728 ' O ' ' N ' ' A' ' 126' ' ' HIS . 0.2 OUTLIER -35.93 -43.4 0.32 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.489 1.118 . . . . 0.0 110.952 -179.945 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 124' ' ' ARG . . . . . 0.505 ' HG2' ' N ' ' A' ' 125' ' ' SER . 0.0 OUTLIER -39.21 -28.39 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 0.0 110.312 179.991 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 125' ' ' SER . . . . . 0.505 ' N ' ' HG2' ' A' ' 124' ' ' ARG . 20.5 p -88.19 20.77 3.06 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.114 . . . . 0.0 110.005 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 126' ' ' HIS . . . . . 0.728 ' N ' ' O ' ' A' ' 123' ' ' TYR . 12.1 m-70 . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.117 . . . . 0.0 109.674 179.918 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 110.008 -0.367 . . . . 0.0 110.008 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 104' ' ' PHE . . . . . 0.64 ' CZ ' ' CD ' ' A' ' 116' ' ' GLN . 61.2 m-85 -63.69 123.02 17.79 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.507 1.129 . . . . 0.0 111.0 179.951 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 105' ' ' VAL . . . . . 0.428 ' HA ' ' O ' ' A' ' 111' ' ' ARG . 2.6 t -127.52 126.85 68.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.477 1.11 . . . . 0.0 109.307 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 106' ' ' CYS . . . . . 0.866 ' O ' ' N ' ' A' ' 110' ' ' THR . 38.5 t -59.59 94.29 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.468 1.105 . . . . 0.0 108.272 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 7.3 pt-20 -46.62 -18.47 0.06 Allowed 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.517 1.135 . . . . 0.0 110.257 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 108' ' ' VAL . . . . . 0.653 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 50.8 t -75.48 -71.83 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.551 1.157 . . . . 0.0 109.211 -179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 109' ' ' CYS . . . . . 0.779 ' O ' ' OG1' ' A' ' 110' ' ' THR . 30.7 p -88.39 -22.64 23.66 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.143 . . . . 0.0 108.352 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 110' ' ' THR . . . . . 0.866 ' N ' ' O ' ' A' ' 106' ' ' CYS . 5.1 p 82.69 33.29 0.08 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.129 . . . . 0.0 110.407 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 111' ' ' ARG . . . . . 0.428 ' O ' ' HA ' ' A' ' 105' ' ' VAL . 45.7 mtt-85 -89.08 125.36 34.99 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.132 . . . . 0.0 110.303 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 112' ' ' ALA . . . . . 0.52 ' HA ' ' O ' ' A' ' 104' ' ' PHE . . . -93.17 140.49 29.46 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.556 1.16 . . . . 0.0 109.276 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 97.5 m-85 -131.02 166.63 20.59 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.548 1.155 . . . . 0.0 111.023 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -89.3 -15.53 33.26 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.521 1.138 . . . . 0.0 109.375 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 7.4 mmt85 -135.63 151.95 50.75 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.55 1.156 . . . . 0.0 110.295 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 116' ' ' GLN . . . . . 0.64 ' CD ' ' CZ ' ' A' ' 104' ' ' PHE . 3.6 mm-40 -68.65 -46.53 68.93 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 110.358 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 117' ' ' GLU . . . . . 0.429 ' N ' ' CD ' ' A' ' 117' ' ' GLU . 5.0 mm-40 -44.47 -45.28 9.08 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.491 1.119 . . . . 0.0 110.311 179.95 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 118' ' ' HIS . . . . . . . . . . . . . 29.6 m170 -53.67 -44.54 69.77 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 109.653 179.939 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 119' ' ' LEU . . . . . 0.543 ' C ' HD12 ' A' ' 119' ' ' LEU . 0.5 OUTLIER -67.89 -62.73 1.27 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.571 1.169 . . . . 0.0 109.342 -179.993 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -46.8 -56.85 5.57 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.52 1.138 . . . . 0.0 109.249 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 121' ' ' ARG . . . . . 0.65 ' O ' ' HB3' ' A' ' 124' ' ' ARG . 0.0 OUTLIER -57.34 -36.25 70.93 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.429 1.081 . . . . 0.0 110.309 -179.971 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 122' ' ' HIS . . . . . 0.438 ' C ' ' N ' ' A' ' 124' ' ' ARG . 17.4 t60 -64.06 -46.46 84.26 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.452 1.095 . . . . 0.0 109.551 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 123' ' ' TYR . . . . . 0.508 ' C ' ' H ' ' A' ' 125' ' ' SER . 0.2 OUTLIER -45.88 -20.88 0.1 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.516 1.135 . . . . 0.0 111.016 179.968 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 124' ' ' ARG . . . . . 0.65 ' HB3' ' O ' ' A' ' 121' ' ' ARG . 0.0 OUTLIER -54.83 -6.79 0.13 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.525 1.14 . . . . 0.0 110.279 -179.954 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 125' ' ' SER . . . . . 0.554 ' N ' ' HD3' ' A' ' 124' ' ' ARG . 60.7 p -113.43 17.07 18.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.442 1.089 . . . . 0.0 110.065 179.931 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 126' ' ' HIS . . . . . 0.484 ' CG ' HG12 ' A' ' 108' ' ' VAL . 14.0 m-70 . . . . . 0 C--N 1.326 -0.427 0 O-C-N 124.537 1.148 . . . . 0.0 109.587 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 103' ' ' SER . . . . . 0.619 ' O ' ' C ' ' A' ' 104' ' ' PHE . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 110.016 -0.364 . . . . 0.0 110.016 . . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 104' ' ' PHE . . . . . 0.619 ' C ' ' O ' ' A' ' 103' ' ' SER . 6.3 m-85 -16.15 134.53 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.47 1.106 . . . . 0.0 110.985 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 105' ' ' VAL . . . . . 0.62 ' HA ' ' O ' ' A' ' 111' ' ' ARG . 4.0 t -142.42 122.39 10.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.331 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 106' ' ' CYS . . . . . 0.832 ' O ' ' N ' ' A' ' 110' ' ' THR . 33.9 t -59.82 95.07 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.557 1.16 . . . . 0.0 108.34 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 107' ' ' GLU . . . . . 0.454 ' OE1' ' OH ' ' A' ' 123' ' ' TYR . 3.8 mp0 -46.47 -17.32 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.479 1.112 . . . . 0.0 110.254 -179.911 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 108' ' ' VAL . . . . . 0.677 HG12 ' CE1' ' A' ' 126' ' ' HIS . 57.4 t -78.35 -73.01 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.524 1.14 . . . . 0.0 109.296 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 109' ' ' CYS . . . . . 0.6 ' SG ' ' CD ' ' A' ' 111' ' ' ARG . 23.8 p -92.43 8.16 39.84 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.602 1.189 . . . . 0.0 108.286 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 110' ' ' THR . . . . . 0.832 ' N ' ' O ' ' A' ' 106' ' ' CYS . 31.0 p 49.83 38.98 17.12 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.518 1.137 . . . . 0.0 110.383 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 111' ' ' ARG . . . . . 0.62 ' O ' ' HA ' ' A' ' 105' ' ' VAL . 1.1 mtt-85 -90.1 131.78 35.77 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.114 . . . . 0.0 110.276 -179.952 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 112' ' ' ALA . . . . . 0.53 ' HA ' ' O ' ' A' ' 104' ' ' PHE . . . -101.72 140.38 36.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.469 1.105 . . . . 0.0 109.36 179.952 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 96.6 m-85 -130.39 166.16 21.05 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.13 . . . . 0.0 110.984 -179.953 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -84.99 -16.32 41.26 Favored 'General case' 0 C--N 1.327 -0.408 0 O-C-N 124.444 1.09 . . . . 0.0 109.306 -179.958 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -132.24 152.51 51.3 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.433 1.083 . . . . 0.0 110.311 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 116' ' ' GLN . . . . . . . . . . . . . 21.5 tm0? -73.93 -46.3 45.1 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.508 1.13 . . . . 0.0 110.274 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 117' ' ' GLU . . . . . 0.433 ' N ' ' CD ' ' A' ' 117' ' ' GLU . 4.4 mm-40 -47.22 -44.66 22.76 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.11 . . . . 0.0 110.279 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 118' ' ' HIS . . . . . . . . . . . . . 31.1 m170 -50.61 -48.54 57.83 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.475 1.109 . . . . 0.0 109.561 -179.944 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 119' ' ' LEU . . . . . 0.498 HD13 ' C ' ' A' ' 119' ' ' LEU . 0.5 OUTLIER -60.84 -62.48 1.83 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.437 1.086 . . . . 0.0 109.319 -179.975 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 120' ' ' LYS . . . . . 0.502 ' O ' ' HB2' ' A' ' 123' ' ' TYR . 8.4 ttmm -39.73 -67.04 0.25 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.502 1.126 . . . . 0.0 109.356 179.944 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 121' ' ' ARG . . . . . 0.43 ' O ' ' HB3' ' A' ' 124' ' ' ARG . 0.1 OUTLIER -48.17 -47.05 35.3 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.134 . . . . 0.0 110.339 179.963 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 122' ' ' HIS . . . . . 0.439 ' O ' ' OG ' ' A' ' 125' ' ' SER . 25.3 t60 -53.39 -48.91 68.23 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.535 1.147 . . . . 0.0 109.609 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 123' ' ' TYR . . . . . 0.582 ' C ' ' H ' ' A' ' 125' ' ' SER . 0.1 OUTLIER -46.91 -41.55 16.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.505 1.128 . . . . 0.0 111.029 179.99 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 124' ' ' ARG . . . . . 0.575 ' O ' ' CD ' ' A' ' 124' ' ' ARG . 0.0 OUTLIER -50.99 -6.91 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.515 1.134 . . . . 0.0 110.325 -179.993 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 125' ' ' SER . . . . . 0.582 ' H ' ' C ' ' A' ' 123' ' ' TYR . 60.0 p -108.44 19.64 19.57 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.42 1.075 . . . . 0.0 109.965 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 126' ' ' HIS . . . . . 0.677 ' CE1' HG12 ' A' ' 108' ' ' VAL . 10.5 m-70 . . . . . 0 C--N 1.324 -0.532 0 O-C-N 124.493 1.12 . . . . 0.0 109.613 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 103' ' ' SER . . . . . 0.626 ' O ' ' C ' ' A' ' 104' ' ' PHE . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.985 -0.376 . . . . 0.0 109.985 . . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 104' ' ' PHE . . . . . 0.693 ' CE1' ' HB3' ' A' ' 116' ' ' GLN . 2.9 m-85 -15.46 120.6 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.531 1.144 . . . . 0.0 111.066 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 105' ' ' VAL . . . . . 0.502 ' CG2' ' O ' ' A' ' 103' ' ' SER . 93.4 t -129.87 130.26 66.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 0.0 109.312 -179.942 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 106' ' ' CYS . . . . . 0.707 ' O ' ' N ' ' A' ' 110' ' ' THR . 33.4 t -68.84 85.19 0.32 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.137 . . . . 0.0 108.295 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 25.0 mm-40 -42.08 -26.9 0.11 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.474 1.109 . . . . 0.0 110.243 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 108' ' ' VAL . . . . . 0.609 HG13 ' CE1' ' A' ' 126' ' ' HIS . 70.2 t -62.96 -67.96 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.529 1.143 . . . . 0.0 109.273 -179.903 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 109' ' ' CYS . . . . . 0.501 ' SG ' ' HG3' ' A' ' 111' ' ' ARG . 13.4 p -106.01 26.47 9.65 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.121 . . . . 0.0 108.311 179.947 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 110' ' ' THR . . . . . 0.707 ' N ' ' O ' ' A' ' 106' ' ' CYS . 43.9 p 32.79 60.8 0.39 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 110.496 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 111' ' ' ARG . . . . . 0.501 ' HG3' ' SG ' ' A' ' 109' ' ' CYS . 1.6 mtt-85 -114.74 129.59 56.71 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.498 1.124 . . . . 0.0 110.286 -179.926 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 112' ' ' ALA . . . . . . . . . . . . . . . -93.17 169.29 10.51 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.557 1.161 . . . . 0.0 109.244 -179.966 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 72.9 m-85 -155.95 160.76 40.38 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.558 1.161 . . . . 0.0 110.933 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -78.71 -8.7 58.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.543 1.152 . . . . 0.0 109.345 179.945 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 115' ' ' ARG . . . . . 0.538 ' CB ' ' OE1' ' A' ' 117' ' ' GLU . 15.0 mtp180 -152.54 155.76 38.03 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.512 1.133 . . . . 0.0 110.252 -179.948 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 116' ' ' GLN . . . . . 0.693 ' HB3' ' CE1' ' A' ' 104' ' ' PHE . 4.3 pt20 -68.53 -63.83 0.98 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.495 1.122 . . . . 0.0 110.372 179.958 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 117' ' ' GLU . . . . . 0.672 ' OE2' ' CD2' ' A' ' 118' ' ' HIS . 0.0 OUTLIER -30.1 -38.21 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.59 1.181 . . . . 0.0 110.321 179.993 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 118' ' ' HIS . . . . . 0.672 ' CD2' ' OE2' ' A' ' 117' ' ' GLU . 31.5 m170 -55.87 -48.33 75.75 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.51 1.131 . . . . 0.0 109.611 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 119' ' ' LEU . . . . . 0.651 ' N ' ' O ' ' A' ' 116' ' ' GLN . 0.6 OUTLIER -58.74 -63.1 1.41 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.541 1.151 . . . . 0.0 109.303 179.968 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 1.1 tppm? -41.68 -62.68 0.84 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.542 1.151 . . . . 0.0 109.322 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 121' ' ' ARG . . . . . 0.459 ' O ' ' HB3' ' A' ' 124' ' ' ARG . 0.0 OUTLIER -53.01 -33.43 51.68 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.488 1.117 . . . . 0.0 110.3 -179.999 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 122' ' ' HIS . . . . . 0.454 ' O ' ' OG ' ' A' ' 125' ' ' SER . 21.8 t60 -70.45 -51.08 31.84 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.556 1.16 . . . . 0.0 109.654 179.958 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 123' ' ' TYR . . . . . 0.742 ' O ' ' N ' ' A' ' 126' ' ' HIS . 0.2 OUTLIER -37.29 -37.7 0.19 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.56 1.163 . . . . 0.0 110.996 179.967 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 124' ' ' ARG . . . . . 0.459 ' HB3' ' O ' ' A' ' 121' ' ' ARG . 0.0 OUTLIER -41.07 -37.23 0.81 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.585 1.178 . . . . 0.0 110.297 -179.967 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 125' ' ' SER . . . . . 0.454 ' OG ' ' O ' ' A' ' 122' ' ' HIS . 3.1 p -71.21 -0.15 9.19 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.545 1.153 . . . . 0.0 109.978 -179.942 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 126' ' ' HIS . . . . . 0.742 ' N ' ' O ' ' A' ' 123' ' ' TYR . 32.2 m-70 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.443 1.089 . . . . 0.0 109.571 179.956 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 103' ' ' SER . . . . . 0.652 ' O ' ' C ' ' A' ' 104' ' ' PHE . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.989 -0.374 . . . . 0.0 109.989 . . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 104' ' ' PHE . . . . . 0.652 ' C ' ' O ' ' A' ' 103' ' ' SER . 4.6 m-85 -9.79 121.34 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.483 1.115 . . . . 0.0 111.012 180.0 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 105' ' ' VAL . . . . . 0.501 ' CG2' ' O ' ' A' ' 103' ' ' SER . 13.8 t -131.45 120.82 46.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.487 1.117 . . . . 0.0 109.301 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 106' ' ' CYS . . . . . 0.748 ' O ' ' N ' ' A' ' 110' ' ' THR . 19.3 t -58.99 91.59 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.512 1.132 . . . . 0.0 108.316 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 1.4 pt-20 -46.7 -22.55 0.31 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.473 1.108 . . . . 0.0 110.306 -179.941 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 108' ' ' VAL . . . . . 0.573 HG13 ' CE1' ' A' ' 126' ' ' HIS . 78.4 t -68.56 -72.6 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.438 1.087 . . . . 0.0 109.291 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 109' ' ' CYS . . . . . 0.564 ' SG ' ' HG3' ' A' ' 111' ' ' ARG . 17.8 p -97.66 18.98 14.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.453 1.096 . . . . 0.0 108.323 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 110' ' ' THR . . . . . 0.748 ' N ' ' O ' ' A' ' 106' ' ' CYS . 38.8 p 38.07 57.17 1.61 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 0.0 110.425 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 111' ' ' ARG . . . . . 0.564 ' HG3' ' SG ' ' A' ' 109' ' ' CYS . 78.4 mtt180 -111.84 130.54 55.78 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 110.315 179.974 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 112' ' ' ALA . . . . . . . . . . . . . . . -98.06 155.18 17.24 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.566 1.166 . . . . 0.0 109.307 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 89.3 m-85 -145.86 157.63 43.9 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.454 1.096 . . . . 0.0 110.997 179.92 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -79.0 -3.11 43.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 109.307 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 1.1 mtt-85 -146.6 153.08 39.92 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.119 . . . . 0.0 110.282 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 116' ' ' GLN . . . . . 0.417 ' OE1' ' CD2' ' A' ' 104' ' ' PHE . 8.1 tt0 -74.85 -45.3 44.05 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.483 1.115 . . . . 0.0 110.276 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 117' ' ' GLU . . . . . 0.478 ' N ' ' OE1' ' A' ' 117' ' ' GLU . 0.8 OUTLIER -44.92 -45.62 10.5 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.405 1.065 . . . . 0.0 110.242 -179.977 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 118' ' ' HIS . . . . . . . . . . . . . 25.4 m170 -49.9 -48.17 51.71 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.505 1.128 . . . . 0.0 109.575 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 119' ' ' LEU . . . . . 0.514 HD13 ' C ' ' A' ' 119' ' ' LEU . 0.6 OUTLIER -59.15 -63.1 1.42 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.555 1.159 . . . . 0.0 109.277 -179.978 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -44.65 -65.86 0.47 Allowed 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.552 1.157 . . . . 0.0 109.317 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 121' ' ' ARG . . . . . 0.488 ' HD3' ' CZ ' ' A' ' 124' ' ' ARG . 0.1 OUTLIER -49.83 -35.3 22.55 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.11 . . . . 0.0 110.328 179.983 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 122' ' ' HIS . . . . . 0.439 ' O ' ' HD2' ' A' ' 124' ' ' ARG . 20.4 t60 -67.08 -52.78 37.85 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.553 1.158 . . . . 0.0 109.604 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 123' ' ' TYR . . . . . 0.663 ' O ' ' N ' ' A' ' 126' ' ' HIS . 0.2 OUTLIER -36.81 -34.22 0.07 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.521 1.138 . . . . 0.0 111.018 179.967 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 124' ' ' ARG . . . . . 0.504 ' CD ' ' N ' ' A' ' 125' ' ' SER . 0.0 OUTLIER -46.04 -28.69 1.24 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.415 1.072 . . . . 0.0 110.25 -179.975 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 125' ' ' SER . . . . . 0.504 ' N ' ' CD ' ' A' ' 124' ' ' ARG . 4.0 p -83.35 8.22 14.29 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.528 1.142 . . . . 0.0 109.949 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 126' ' ' HIS . . . . . 0.663 ' N ' ' O ' ' A' ' 123' ' ' TYR . 21.6 m-70 . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 0.0 109.599 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 110.027 -0.36 . . . . 0.0 110.027 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 104' ' ' PHE . . . . . 0.514 ' O ' ' HA ' ' A' ' 112' ' ' ALA . 59.4 m-85 -74.03 117.55 15.96 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.482 1.114 . . . . 0.0 111.046 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 105' ' ' VAL . . . . . 0.484 ' HA ' ' O ' ' A' ' 111' ' ' ARG . 2.4 t -121.15 133.38 67.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 109.267 -179.957 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 106' ' ' CYS . . . . . 0.657 ' O ' ' N ' ' A' ' 110' ' ' THR . 33.6 t -65.18 107.7 1.65 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.132 . . . . 0.0 108.236 -179.962 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 4.2 mp0 -58.24 -4.26 0.34 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.476 1.11 . . . . 0.0 110.272 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 108' ' ' VAL . . . . . 0.554 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 55.3 t -95.24 -69.25 0.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.465 1.103 . . . . 0.0 109.276 179.932 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 109' ' ' CYS . . . . . 0.498 ' O ' ' C ' ' A' ' 110' ' ' THR . 20.7 p -99.57 24.04 8.72 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.537 1.148 . . . . 0.0 108.315 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 110' ' ' THR . . . . . 0.657 ' N ' ' O ' ' A' ' 106' ' ' CYS . 29.3 p 30.91 56.48 0.22 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.45 1.094 . . . . 0.0 110.361 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 111' ' ' ARG . . . . . 0.484 ' O ' ' HA ' ' A' ' 105' ' ' VAL . 46.0 mtp180 -107.94 122.08 46.1 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.536 1.148 . . . . 0.0 110.29 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 112' ' ' ALA . . . . . 0.514 ' HA ' ' O ' ' A' ' 104' ' ' PHE . . . -89.33 140.66 29.27 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.494 1.121 . . . . 0.0 109.333 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 90.0 m-85 -128.9 167.73 16.97 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 110.937 -179.954 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -89.82 -17.02 28.93 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.456 1.098 . . . . 0.0 109.284 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 10.6 mmm180 -133.72 152.91 52.0 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.561 1.163 . . . . 0.0 110.363 179.928 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 116' ' ' GLN . . . . . 0.445 ' HG3' ' CE2' ' A' ' 104' ' ' PHE . 1.5 mp0 -69.27 -48.09 62.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.495 1.122 . . . . 0.0 110.296 -179.969 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 117' ' ' GLU . . . . . 0.437 ' N ' ' CD ' ' A' ' 117' ' ' GLU . 4.5 mm-40 -46.83 -44.23 19.17 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.544 1.152 . . . . 0.0 110.293 -179.963 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 118' ' ' HIS . . . . . . . . . . . . . 33.7 m170 -50.55 -48.32 57.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.586 1.179 . . . . 0.0 109.626 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 119' ' ' LEU . . . . . 0.519 HD11 ' C ' ' A' ' 119' ' ' LEU . 0.6 OUTLIER -64.4 -62.39 1.63 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.485 1.115 . . . . 0.0 109.281 -179.99 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -45.95 -62.41 1.33 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.108 . . . . 0.0 109.317 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 121' ' ' ARG . . . . . 0.497 ' O ' ' HB3' ' A' ' 124' ' ' ARG . 0.0 OUTLIER -51.92 -34.11 40.13 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.546 1.154 . . . . 0.0 110.273 179.977 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 122' ' ' HIS . . . . . 0.468 ' HB3' ' O ' ' A' ' 119' ' ' LEU . 19.1 t60 -66.32 -53.96 30.31 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.543 1.152 . . . . 0.0 109.621 -179.964 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 123' ' ' TYR . . . . . 0.656 ' O ' ' N ' ' A' ' 126' ' ' HIS . 0.2 OUTLIER -37.3 -36.38 0.14 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.502 1.126 . . . . 0.0 111.045 179.978 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 124' ' ' ARG . . . . . 0.56 ' C ' ' CD ' ' A' ' 124' ' ' ARG . 0.0 OUTLIER -45.53 -32.39 2.23 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.483 1.115 . . . . 0.0 110.311 179.972 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 125' ' ' SER . . . . . 0.432 ' OG ' ' O ' ' A' ' 122' ' ' HIS . 10.0 p -73.86 -8.97 58.08 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 110.012 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 126' ' ' HIS . . . . . 0.656 ' N ' ' O ' ' A' ' 123' ' ' TYR . 26.8 m-70 . . . . . 0 C--N 1.326 -0.435 0 O-C-N 124.504 1.127 . . . . 0.0 109.576 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 103' ' ' SER . . . . . 0.477 ' O ' ' CG2' ' A' ' 105' ' ' VAL . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 110.011 -0.366 . . . . 0.0 110.011 . . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 104' ' ' PHE . . . . . 0.589 ' CZ ' ' HG2' ' A' ' 116' ' ' GLN . 49.0 m-85 -49.98 129.43 20.51 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.409 1.068 . . . . 0.0 111.043 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 105' ' ' VAL . . . . . 0.477 ' CG2' ' O ' ' A' ' 103' ' ' SER . 3.4 t -135.76 124.0 37.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.53 0 O-C-N 124.488 1.118 . . . . 0.0 109.382 179.941 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 106' ' ' CYS . . . . . 0.771 ' O ' ' N ' ' A' ' 110' ' ' THR . 27.2 t -61.06 92.04 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.533 1.146 . . . . 0.0 108.279 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 13.7 pt-20 -45.02 -21.0 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.475 1.109 . . . . 0.0 110.281 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 108' ' ' VAL . . . . . 0.589 HG12 ' CE1' ' A' ' 126' ' ' HIS . 70.9 t -73.11 -70.78 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 109.277 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 109' ' ' CYS . . . . . 0.499 ' SG ' ' CG ' ' A' ' 111' ' ' ARG . 17.4 p -99.18 20.65 13.1 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.13 . . . . 0.0 108.307 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 110' ' ' THR . . . . . 0.771 ' N ' ' O ' ' A' ' 106' ' ' CYS . 42.2 p 35.91 56.06 0.97 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.457 1.098 . . . . 0.0 110.38 179.934 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 111' ' ' ARG . . . . . 0.499 ' CG ' ' SG ' ' A' ' 109' ' ' CYS . 6.3 mtp180 -108.8 123.68 49.42 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 110.293 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 112' ' ' ALA . . . . . 0.544 ' HA ' ' O ' ' A' ' 104' ' ' PHE . . . -93.24 140.4 29.58 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.509 1.131 . . . . 0.0 109.38 179.939 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 85.7 m-85 -130.27 164.15 25.21 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.585 1.178 . . . . 0.0 111.001 179.946 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -86.04 -14.43 44.44 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.512 1.133 . . . . 0.0 109.342 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 115' ' ' ARG . . . . . 0.59 ' CB ' ' OE1' ' A' ' 117' ' ' GLU . 20.8 mtt85 -134.49 156.56 48.4 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 110.296 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 116' ' ' GLN . . . . . 0.589 ' HG2' ' CZ ' ' A' ' 104' ' ' PHE . 0.5 OUTLIER -75.44 -56.76 4.39 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.444 1.09 . . . . 0.0 110.294 179.989 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 117' ' ' GLU . . . . . 0.76 ' N ' ' OE1' ' A' ' 117' ' ' GLU . 0.0 OUTLIER -38.66 -41.71 0.72 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.122 . . . . 0.0 110.271 -179.988 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 118' ' ' HIS . . . . . 0.656 ' CD2' ' OE2' ' A' ' 117' ' ' GLU . 29.4 m170 -54.4 -47.95 72.14 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.468 1.105 . . . . 0.0 109.633 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 119' ' ' LEU . . . . . 0.519 HD13 ' C ' ' A' ' 119' ' ' LEU . 0.4 OUTLIER -62.91 -62.08 1.96 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.129 . . . . 0.0 109.38 179.956 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 16.5 tptt -47.5 -61.04 2.12 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.532 1.145 . . . . 0.0 109.26 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 121' ' ' ARG . . . . . 0.559 ' O ' ' HD3' ' A' ' 124' ' ' ARG . 0.7 OUTLIER -53.58 -29.98 39.98 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.446 1.091 . . . . 0.0 110.316 -179.987 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 122' ' ' HIS . . . . . 0.517 ' O ' ' HD3' ' A' ' 124' ' ' ARG . 17.0 t60 -71.4 -49.82 38.18 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.569 1.168 . . . . 0.0 109.684 179.926 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 123' ' ' TYR . . . . . 0.592 ' O ' ' N ' ' A' ' 126' ' ' HIS . 0.2 OUTLIER -39.91 -26.2 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.385 1.053 . . . . 0.0 111.011 179.936 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 124' ' ' ARG . . . . . 0.559 ' HD3' ' O ' ' A' ' 121' ' ' ARG . 0.0 OUTLIER -46.96 -32.82 4.13 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.52 1.138 . . . . 0.0 110.345 -179.967 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 125' ' ' SER . . . . . 0.435 ' N ' ' HG2' ' A' ' 124' ' ' ARG . 11.1 p -83.48 10.28 9.28 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.535 1.147 . . . . 0.0 110.028 179.955 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 126' ' ' HIS . . . . . 0.592 ' N ' ' O ' ' A' ' 123' ' ' TYR . 14.8 m-70 . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.494 1.121 . . . . 0.0 109.594 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 1.3 ptm180 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 110.292 -0.262 . . . . 0.0 110.292 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 103' ' ' SER . . . . . 0.571 ' O ' ' C ' ' A' ' 104' ' ' PHE . 0.6 OUTLIER -145.76 132.77 20.28 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.537 1.148 . . . . 0.0 110.013 -179.978 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 104' ' ' PHE . . . . . 0.571 ' C ' ' O ' ' A' ' 103' ' ' SER . 41.8 m-85 -22.21 136.97 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.465 1.103 . . . . 0.0 111.008 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 105' ' ' VAL . . . . . 0.557 ' CG2' ' O ' ' A' ' 103' ' ' SER . 11.3 t -142.06 122.34 11.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 0.0 109.301 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 106' ' ' CYS . . . . . 0.786 ' O ' ' N ' ' A' ' 110' ' ' THR . 22.2 t -59.67 98.39 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.109 . . . . 0.0 108.316 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 54.9 mm-40 -52.77 -10.28 0.16 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 110.3 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 108' ' ' VAL . . . . . 0.605 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 54.9 t -83.16 -71.59 0.4 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.48 1.113 . . . . 0.0 109.241 -179.946 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 109' ' ' CYS . . . . . 0.522 ' SG ' ' HB2' ' A' ' 111' ' ' ARG . 28.2 p -94.85 6.8 47.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 108.293 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 110' ' ' THR . . . . . 0.786 ' N ' ' O ' ' A' ' 106' ' ' CYS . 31.8 p 52.33 42.63 31.07 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.527 1.142 . . . . 0.0 110.38 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 111' ' ' ARG . . . . . 0.522 ' HB2' ' SG ' ' A' ' 109' ' ' CYS . 41.9 mtt-85 -95.52 132.7 40.34 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.55 1.157 . . . . 0.0 110.305 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 112' ' ' ALA . . . . . 0.408 ' HA ' ' O ' ' A' ' 104' ' ' PHE . . . -101.54 139.48 37.13 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.509 1.131 . . . . 0.0 109.309 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 92.0 m-85 -131.5 158.05 41.92 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.11 . . . . 0.0 111.022 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -79.87 -19.72 47.62 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.509 1.13 . . . . 0.0 109.357 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -126.91 151.54 48.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.148 . . . . 0.0 110.308 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 116' ' ' GLN . . . . . 0.562 ' HG2' ' CZ ' ' A' ' 104' ' ' PHE . 1.0 OUTLIER -73.64 -45.86 50.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.449 1.093 . . . . 0.0 110.297 179.986 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 117' ' ' GLU . . . . . 0.432 ' N ' ' CD ' ' A' ' 117' ' ' GLU . 4.9 mm-40 -45.66 -44.98 13.75 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.453 1.095 . . . . 0.0 110.318 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 118' ' ' HIS . . . . . . . . . . . . . 28.7 m170 -51.82 -49.07 63.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 109.583 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 119' ' ' LEU . . . . . 0.525 HD13 ' C ' ' A' ' 119' ' ' LEU . 0.4 OUTLIER -60.5 -61.94 2.23 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 109.362 179.979 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 120' ' ' LYS . . . . . 0.434 ' O ' ' HB2' ' A' ' 123' ' ' TYR . 5.1 tptm -43.86 -66.05 0.43 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.455 1.097 . . . . 0.0 109.285 179.935 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 121' ' ' ARG . . . . . 0.448 ' O ' ' HB3' ' A' ' 124' ' ' ARG . 1.6 tpp180 -50.61 -37.99 43.34 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.493 1.121 . . . . 0.0 110.307 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 122' ' ' HIS . . . . . 0.491 ' HB3' ' O ' ' A' ' 119' ' ' LEU . 28.9 t60 -59.92 -43.62 94.78 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.522 1.139 . . . . 0.0 109.607 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 123' ' ' TYR . . . . . 0.588 ' O ' ' N ' ' A' ' 126' ' ' HIS . 0.2 OUTLIER -58.6 -43.44 89.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 110.996 179.96 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 124' ' ' ARG . . . . . 0.683 ' C ' ' CD ' ' A' ' 124' ' ' ARG . 0.0 OUTLIER -28.41 -43.09 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 1.113 . . . . 0.0 110.292 -179.959 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 125' ' ' SER . . . . . 0.595 ' N ' ' HG3' ' A' ' 124' ' ' ARG . 3.3 p -70.58 -53.22 16.89 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 110.011 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 126' ' ' HIS . . . . . 0.588 ' N ' ' O ' ' A' ' 123' ' ' TYR . 8.0 m-70 -41.76 -27.16 0.1 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.13 . . . . 0.0 109.607 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 127' ' ' THR . . . . . 0.477 ' CG2' ' N ' ' A' ' 128' ' ' ASN . 8.8 t -151.42 -132.55 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.516 1.135 . . . . 0.0 110.389 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 128' ' ' ASN . . . . . 0.477 ' N ' ' CG2' ' A' ' 127' ' ' THR . 1.9 m120 -162.68 32.92 0.1 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.125 . . . . 0.0 109.282 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 129' ' ' GLU . . . . . . . . . . . . . 11.1 mm-40 -94.18 115.93 28.26 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.498 1.123 . . . . 0.0 110.309 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 130' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.56 1.163 . . . . 0.0 109.28 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 12.7 ttt-85 . . . . . 0 N--CA 1.452 -0.364 0 N-CA-C 110.311 -0.255 . . . . 0.0 110.311 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 103' ' ' SER . . . . . 0.588 ' O ' ' C ' ' A' ' 104' ' ' PHE . 0.5 OUTLIER -59.78 125.1 22.31 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.445 1.091 . . . . 0.0 109.992 179.989 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 104' ' ' PHE . . . . . 0.588 ' C ' ' O ' ' A' ' 103' ' ' SER . 12.0 m-85 -19.37 131.46 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.467 1.105 . . . . 0.0 111.044 179.946 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 105' ' ' VAL . . . . . 0.519 ' CG2' ' O ' ' A' ' 103' ' ' SER . 7.1 t -135.75 118.67 22.67 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.418 0 O-C-N 124.537 1.148 . . . . 0.0 109.263 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 106' ' ' CYS . . . . . 0.81 ' O ' ' N ' ' A' ' 110' ' ' THR . 17.9 t -57.84 86.94 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.449 1.093 . . . . 0.0 108.268 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 107' ' ' GLU . . . . . 0.492 ' N ' ' CD ' ' A' ' 107' ' ' GLU . 0.0 OUTLIER -44.58 -22.09 0.07 Allowed 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.451 1.094 . . . . 0.0 110.322 179.991 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 108' ' ' VAL . . . . . 0.567 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 55.0 t -66.09 -72.88 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.435 1.084 . . . . 0.0 109.285 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 109' ' ' CYS . . . . . 0.663 ' O ' ' OG1' ' A' ' 110' ' ' THR . 31.9 p -89.26 -15.97 32.3 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 0.0 108.33 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 110' ' ' THR . . . . . 0.81 ' N ' ' O ' ' A' ' 106' ' ' CYS . 2.4 p 76.36 39.75 0.26 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.498 1.123 . . . . 0.0 110.381 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 111' ' ' ARG . . . . . 0.501 ' HG3' ' SG ' ' A' ' 109' ' ' CYS . 7.1 mtp85 -97.67 132.85 42.94 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.545 1.153 . . . . 0.0 110.268 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 112' ' ' ALA . . . . . . . . . . . . . . . -103.58 147.95 26.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 0.0 109.319 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 93.0 m-85 -139.56 167.28 22.44 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.537 1.148 . . . . 0.0 111.019 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -86.94 -22.15 25.8 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.526 1.141 . . . . 0.0 109.311 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 115' ' ' ARG . . . . . 0.409 ' HD3' ' NE2' ' A' ' 118' ' ' HIS . 8.0 mtp85 -122.19 154.54 37.33 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.516 1.135 . . . . 0.0 110.326 -179.944 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 116' ' ' GLN . . . . . 0.542 ' HG2' ' CZ ' ' A' ' 104' ' ' PHE . 0.0 OUTLIER -75.66 -43.87 45.4 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.45 1.094 . . . . 0.0 110.286 -179.998 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 117' ' ' GLU . . . . . 0.456 ' N ' ' CD ' ' A' ' 117' ' ' GLU . 2.1 mm-40 -48.65 -40.25 27.21 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.126 . . . . 0.0 110.276 -179.923 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 118' ' ' HIS . . . . . 0.409 ' NE2' ' HD3' ' A' ' 115' ' ' ARG . 37.2 m170 -53.3 -47.93 68.8 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 109.524 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 119' ' ' LEU . . . . . 0.547 HD13 ' C ' ' A' ' 119' ' ' LEU . 0.5 OUTLIER -62.38 -63.46 1.23 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.543 1.152 . . . . 0.0 109.29 -179.966 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 120' ' ' LYS . . . . . 0.518 ' C ' ' CD ' ' A' ' 120' ' ' LYS . 0.0 OUTLIER -45.4 -60.61 2.06 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.509 1.131 . . . . 0.0 109.349 -179.953 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 121' ' ' ARG . . . . . 0.521 ' O ' ' CD ' ' A' ' 124' ' ' ARG . 3.2 tmt_? -54.04 -36.14 62.73 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.496 1.123 . . . . 0.0 110.294 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 122' ' ' HIS . . . . . 0.469 ' O ' ' HD2' ' A' ' 124' ' ' ARG . 19.8 t60 -64.86 -43.23 93.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.545 1.153 . . . . 0.0 109.585 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 123' ' ' TYR . . . . . 0.558 ' O ' ' N ' ' A' ' 125' ' ' SER . 0.2 OUTLIER -54.1 -32.97 56.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.44 1.088 . . . . 0.0 110.973 -179.923 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 124' ' ' ARG . . . . . 0.557 ' CD ' ' N ' ' A' ' 125' ' ' SER . 0.0 OUTLIER -36.1 -28.2 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.431 1.082 . . . . 0.0 110.225 -179.978 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 125' ' ' SER . . . . . 0.558 ' N ' ' O ' ' A' ' 123' ' ' TYR . 3.8 p -79.78 -54.14 6.13 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.563 1.164 . . . . 0.0 109.958 -179.939 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 126' ' ' HIS . . . . . 0.474 ' N ' ' O ' ' A' ' 123' ' ' TYR . 24.9 m-70 -53.57 -18.34 2.79 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.521 1.138 . . . . 0.0 109.596 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 127' ' ' THR . . . . . 0.549 ' CG2' ' N ' ' A' ' 128' ' ' ASN . 11.4 t -149.24 -140.87 0.1 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.455 1.097 . . . . 0.0 110.397 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 128' ' ' ASN . . . . . 0.549 ' N ' ' CG2' ' A' ' 127' ' ' THR . 0.4 OUTLIER -141.5 157.88 44.57 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.124 . . . . 0.0 109.331 179.997 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 129' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -54.78 137.04 45.67 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.5 1.125 . . . . 0.0 110.319 179.947 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 130' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.537 0 O-C-N 124.538 1.149 . . . . 0.0 109.334 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.363 0 N-CA-C 110.304 -0.258 . . . . 0.0 110.304 . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 103' ' ' SER . . . . . 0.608 ' O ' ' CG2' ' A' ' 105' ' ' VAL . 1.5 m -109.59 131.57 54.94 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 110.015 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 104' ' ' PHE . . . . . 0.538 ' CZ ' ' HG2' ' A' ' 116' ' ' GLN . 9.2 m-85 -35.7 132.48 0.46 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.554 1.159 . . . . 0.0 111.035 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 105' ' ' VAL . . . . . 0.608 ' CG2' ' O ' ' A' ' 103' ' ' SER . 12.3 t -139.24 113.41 7.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.533 1.146 . . . . 0.0 109.318 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 106' ' ' CYS . . . . . 0.794 ' O ' ' N ' ' A' ' 110' ' ' THR . 42.3 t -51.15 96.95 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.539 1.149 . . . . 0.0 108.292 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 107' ' ' GLU . . . . . 0.4 ' N ' ' O ' ' A' ' 105' ' ' VAL . 5.9 pt-20 -55.63 -19.72 11.4 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.424 1.077 . . . . 0.0 110.313 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 108' ' ' VAL . . . . . 0.722 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 36.9 t -67.57 -67.05 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.565 1.165 . . . . 0.0 109.303 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 109' ' ' CYS . . . . . 1.051 ' O ' ' OG1' ' A' ' 110' ' ' THR . 22.9 p -93.76 -33.88 13.43 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.472 1.108 . . . . 0.0 108.26 -179.93 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 110' ' ' THR . . . . . 1.051 ' OG1' ' O ' ' A' ' 109' ' ' CYS . 33.0 p 95.28 36.79 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.49 1.119 . . . . 0.0 110.405 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 111' ' ' ARG . . . . . 0.472 ' HG3' ' SG ' ' A' ' 109' ' ' CYS . 78.2 mtt180 -97.5 125.06 41.97 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.419 1.074 . . . . 0.0 110.332 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 112' ' ' ALA . . . . . . . . . . . . . . . -93.46 153.3 18.55 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.493 1.121 . . . . 0.0 109.303 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 92.0 m-85 -144.06 171.44 14.26 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.449 1.093 . . . . 0.0 111.003 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -88.08 -37.44 16.25 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.482 1.113 . . . . 0.0 109.273 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 5.6 mtp180 -107.96 154.73 21.2 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.563 1.164 . . . . 0.0 110.283 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 116' ' ' GLN . . . . . 0.538 ' HG2' ' CZ ' ' A' ' 104' ' ' PHE . 0.0 OUTLIER -74.74 -36.67 62.63 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.457 1.098 . . . . 0.0 110.293 -179.952 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 117' ' ' GLU . . . . . 0.488 ' N ' ' CD ' ' A' ' 117' ' ' GLU . 3.2 mm-40 -54.54 -38.81 67.04 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.472 1.108 . . . . 0.0 110.327 179.951 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 118' ' ' HIS . . . . . 0.452 ' O ' ' CB ' ' A' ' 122' ' ' HIS . 41.1 m170 -53.49 -48.31 69.04 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.516 1.135 . . . . 0.0 109.612 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 119' ' ' LEU . . . . . 0.525 HD13 ' C ' ' A' ' 119' ' ' LEU . 0.3 OUTLIER -62.24 -62.32 1.85 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.531 1.144 . . . . 0.0 109.223 -179.986 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 120' ' ' LYS . . . . . 0.405 ' O ' ' HB2' ' A' ' 123' ' ' TYR . 6.2 tptt -46.69 -68.88 0.15 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.482 1.114 . . . . 0.0 109.287 -179.939 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 121' ' ' ARG . . . . . 0.539 ' O ' ' NE ' ' A' ' 124' ' ' ARG . 11.1 tpp180 -47.01 -34.46 5.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.5 1.125 . . . . 0.0 110.333 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 122' ' ' HIS . . . . . 0.482 ' HB3' ' O ' ' A' ' 119' ' ' LEU . 24.0 t60 -65.99 -52.44 49.41 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.53 1.144 . . . . 0.0 109.562 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 123' ' ' TYR . . . . . 0.68 ' O ' ' N ' ' A' ' 126' ' ' HIS . 0.2 OUTLIER -41.39 -39.53 1.49 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.387 1.054 . . . . 0.0 110.99 179.972 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 124' ' ' ARG . . . . . 0.547 ' O ' ' O ' ' A' ' 127' ' ' THR . 0.0 OUTLIER -32.25 -40.96 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.47 1.106 . . . . 0.0 110.26 -179.956 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 125' ' ' SER . . . . . 0.5 ' N ' ' HG2' ' A' ' 124' ' ' ARG . 3.1 p -66.21 -44.28 84.34 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 110.004 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 126' ' ' HIS . . . . . 0.68 ' N ' ' O ' ' A' ' 123' ' ' TYR . 31.5 m-70 -65.59 -8.59 20.89 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.51 1.131 . . . . 0.0 109.63 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 127' ' ' THR . . . . . 0.547 ' O ' ' O ' ' A' ' 124' ' ' ARG . 33.8 p -128.02 108.5 10.72 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.558 1.161 . . . . 0.0 110.413 179.904 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 128' ' ' ASN . . . . . 0.443 ' OD1' ' N ' ' A' ' 128' ' ' ASN . 0.5 OUTLIER -49.12 -27.62 3.61 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 109.298 179.942 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 129' ' ' GLU . . . . . . . . . . . . . 19.1 mp0 -75.76 98.91 4.24 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.485 1.115 . . . . 0.0 110.29 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 130' ' ' LYS . . . . . . . . . . . . . 3.0 tmtm? . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.553 1.158 . . . . 0.0 109.261 -179.975 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 110.307 -0.257 . . . . 0.0 110.307 . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 103' ' ' SER . . . . . 0.584 ' O ' ' C ' ' A' ' 104' ' ' PHE . 0.5 OUTLIER -119.55 134.97 54.99 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.485 1.115 . . . . 0.0 110.02 -179.989 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 104' ' ' PHE . . . . . 0.584 ' C ' ' O ' ' A' ' 103' ' ' SER . 44.7 m-85 -20.82 136.28 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.476 1.11 . . . . 0.0 111.044 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 105' ' ' VAL . . . . . 0.561 ' CG2' ' O ' ' A' ' 103' ' ' SER . 4.1 t -141.73 126.71 17.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 109.247 -179.942 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 106' ' ' CYS . . . . . 0.736 ' O ' ' N ' ' A' ' 110' ' ' THR . 30.8 t -57.14 105.09 0.19 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.53 1.144 . . . . 0.0 108.321 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 3.6 mp0 -59.01 -5.19 0.59 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.544 1.152 . . . . 0.0 110.252 -179.936 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 108' ' ' VAL . . . . . 0.606 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 41.7 t -90.88 -70.4 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.468 1.105 . . . . 0.0 109.261 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 109' ' ' CYS . . . . . 0.835 ' O ' ' OG1' ' A' ' 110' ' ' THR . 30.2 p -88.22 -24.0 23.39 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.539 1.149 . . . . 0.0 108.265 -179.947 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 110' ' ' THR . . . . . 0.835 ' OG1' ' O ' ' A' ' 109' ' ' CYS . 7.7 p 85.01 28.94 0.06 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.115 . . . . 0.0 110.361 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 111' ' ' ARG . . . . . 0.44 ' O ' ' HA ' ' A' ' 105' ' ' VAL . 14.2 mtt180 -84.8 131.22 34.56 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.439 1.087 . . . . 0.0 110.25 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 112' ' ' ALA . . . . . 0.438 ' HA ' ' O ' ' A' ' 104' ' ' PHE . . . -98.86 141.7 31.31 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.53 1.143 . . . . 0.0 109.277 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 97.9 m-85 -132.02 157.88 42.97 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.471 1.107 . . . . 0.0 111.006 179.963 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -77.19 -20.68 55.07 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.577 1.173 . . . . 0.0 109.349 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 115' ' ' ARG . . . . . 0.57 ' HD3' ' CE1' ' A' ' 118' ' ' HIS . 0.0 OUTLIER -128.23 151.47 49.23 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.52 1.137 . . . . 0.0 110.254 179.989 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 116' ' ' GLN . . . . . 0.574 ' HG3' ' CE2' ' A' ' 104' ' ' PHE . 1.1 mp0 -71.54 -46.02 60.7 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.453 1.096 . . . . 0.0 110.267 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 117' ' ' GLU . . . . . 0.411 ' OE2' ' OE1' ' A' ' 116' ' ' GLN . 7.3 mm-40 -44.66 -46.33 10.16 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.495 1.122 . . . . 0.0 110.283 -179.95 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 118' ' ' HIS . . . . . 0.57 ' CE1' ' HD3' ' A' ' 115' ' ' ARG . 20.7 m170 -50.84 -49.88 57.89 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.529 1.143 . . . . 0.0 109.578 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 119' ' ' LEU . . . . . 0.516 HD13 ' C ' ' A' ' 119' ' ' LEU . 0.5 OUTLIER -59.02 -62.38 1.93 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.523 1.14 . . . . 0.0 109.273 -179.951 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 1.2 mptt -46.11 -62.52 1.3 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.545 1.153 . . . . 0.0 109.334 179.934 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 121' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -51.44 -36.63 44.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.583 1.177 . . . . 0.0 110.338 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 122' ' ' HIS . . . . . 0.437 ' HB3' ' O ' ' A' ' 119' ' ' LEU . 21.7 t60 -63.83 -54.71 30.72 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.569 1.168 . . . . 0.0 109.611 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 123' ' ' TYR . . . . . 0.728 ' O ' ' N ' ' A' ' 126' ' ' HIS . 0.2 OUTLIER -35.93 -43.4 0.32 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.489 1.118 . . . . 0.0 110.952 -179.945 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 124' ' ' ARG . . . . . 0.505 ' HG2' ' N ' ' A' ' 125' ' ' SER . 0.0 OUTLIER -39.21 -28.39 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 0.0 110.312 179.991 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 125' ' ' SER . . . . . 0.505 ' N ' ' HG2' ' A' ' 124' ' ' ARG . 20.5 p -88.19 20.77 3.06 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.114 . . . . 0.0 110.005 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 126' ' ' HIS . . . . . 0.728 ' N ' ' O ' ' A' ' 123' ' ' TYR . 12.1 m-70 -126.13 0.34 7.16 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.117 . . . . 0.0 109.674 179.918 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 127' ' ' THR . . . . . . . . . . . . . 10.5 p -137.01 105.09 5.65 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.514 1.134 . . . . 0.0 110.425 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 128' ' ' ASN . . . . . 0.437 ' OD1' ' N ' ' A' ' 128' ' ' ASN . 0.2 OUTLIER -96.61 -22.86 16.79 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.51 1.131 . . . . 0.0 109.323 -179.99 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 129' ' ' GLU . . . . . . . . . . . . . 15.2 mm-40 -42.55 128.61 4.0 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.54 1.15 . . . . 0.0 110.272 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 130' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.523 1.139 . . . . 0.0 109.331 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 110.349 -0.241 . . . . 0.0 110.349 . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -174.97 146.76 0.91 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.463 1.102 . . . . 0.0 110.008 179.96 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 104' ' ' PHE . . . . . 0.64 ' CZ ' ' CD ' ' A' ' 116' ' ' GLN . 61.2 m-85 -63.69 123.02 17.79 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.507 1.129 . . . . 0.0 111.0 179.951 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 105' ' ' VAL . . . . . 0.428 ' HA ' ' O ' ' A' ' 111' ' ' ARG . 2.6 t -127.52 126.85 68.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.477 1.11 . . . . 0.0 109.307 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 106' ' ' CYS . . . . . 0.866 ' O ' ' N ' ' A' ' 110' ' ' THR . 38.5 t -59.59 94.29 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.468 1.105 . . . . 0.0 108.272 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 7.3 pt-20 -46.62 -18.47 0.06 Allowed 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.517 1.135 . . . . 0.0 110.257 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 108' ' ' VAL . . . . . 0.653 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 50.8 t -75.48 -71.83 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.551 1.157 . . . . 0.0 109.211 -179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 109' ' ' CYS . . . . . 0.779 ' O ' ' OG1' ' A' ' 110' ' ' THR . 30.7 p -88.39 -22.64 23.66 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.143 . . . . 0.0 108.352 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 110' ' ' THR . . . . . 0.866 ' N ' ' O ' ' A' ' 106' ' ' CYS . 5.1 p 82.69 33.29 0.08 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.129 . . . . 0.0 110.407 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 111' ' ' ARG . . . . . 0.428 ' O ' ' HA ' ' A' ' 105' ' ' VAL . 45.7 mtt-85 -89.08 125.36 34.99 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.132 . . . . 0.0 110.303 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 112' ' ' ALA . . . . . 0.52 ' HA ' ' O ' ' A' ' 104' ' ' PHE . . . -93.17 140.49 29.46 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.556 1.16 . . . . 0.0 109.276 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 97.5 m-85 -131.02 166.63 20.59 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.548 1.155 . . . . 0.0 111.023 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -89.3 -15.53 33.26 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.521 1.138 . . . . 0.0 109.375 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 7.4 mmt85 -135.63 151.95 50.75 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.55 1.156 . . . . 0.0 110.295 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 116' ' ' GLN . . . . . 0.64 ' CD ' ' CZ ' ' A' ' 104' ' ' PHE . 3.6 mm-40 -68.65 -46.53 68.93 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 110.358 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 117' ' ' GLU . . . . . 0.429 ' N ' ' CD ' ' A' ' 117' ' ' GLU . 5.0 mm-40 -44.47 -45.28 9.08 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.491 1.119 . . . . 0.0 110.311 179.95 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 118' ' ' HIS . . . . . . . . . . . . . 29.6 m170 -53.67 -44.54 69.77 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 109.653 179.939 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 119' ' ' LEU . . . . . 0.543 ' C ' HD12 ' A' ' 119' ' ' LEU . 0.5 OUTLIER -67.89 -62.73 1.27 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.571 1.169 . . . . 0.0 109.342 -179.993 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -46.8 -56.85 5.57 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.52 1.138 . . . . 0.0 109.249 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 121' ' ' ARG . . . . . 0.65 ' O ' ' HB3' ' A' ' 124' ' ' ARG . 0.0 OUTLIER -57.34 -36.25 70.93 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.429 1.081 . . . . 0.0 110.309 -179.971 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 122' ' ' HIS . . . . . 0.438 ' C ' ' N ' ' A' ' 124' ' ' ARG . 17.4 t60 -64.06 -46.46 84.26 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.452 1.095 . . . . 0.0 109.551 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 123' ' ' TYR . . . . . 0.508 ' C ' ' H ' ' A' ' 125' ' ' SER . 0.2 OUTLIER -45.88 -20.88 0.1 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.516 1.135 . . . . 0.0 111.016 179.968 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 124' ' ' ARG . . . . . 0.65 ' HB3' ' O ' ' A' ' 121' ' ' ARG . 0.0 OUTLIER -54.83 -6.79 0.13 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.525 1.14 . . . . 0.0 110.279 -179.954 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 125' ' ' SER . . . . . 0.587 ' HB2' ' O ' ' A' ' 130' ' ' LYS . 60.7 p -113.43 17.07 18.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.442 1.089 . . . . 0.0 110.065 179.931 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 126' ' ' HIS . . . . . 0.484 ' CG ' HG12 ' A' ' 108' ' ' VAL . 14.0 m-70 -124.79 -3.49 7.71 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.537 1.148 . . . . 0.0 109.587 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 127' ' ' THR . . . . . 0.567 ' O ' ' C ' ' A' ' 128' ' ' ASN . 13.6 t -140.33 -140.13 0.13 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 110.355 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 128' ' ' ASN . . . . . 0.567 ' C ' ' O ' ' A' ' 127' ' ' THR . 0.0 OUTLIER -26.89 -76.49 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.516 1.135 . . . . 0.0 109.305 -179.957 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 129' ' ' GLU . . . . . 0.495 ' CB ' ' O ' ' A' ' 124' ' ' ARG . 22.0 mm-40 -66.92 152.4 45.77 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.537 1.148 . . . . 0.0 110.242 -179.934 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 130' ' ' LYS . . . . . 0.587 ' O ' ' HB2' ' A' ' 125' ' ' SER . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.483 1.114 . . . . 0.0 109.321 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.338 0 N-CA-C 110.297 -0.26 . . . . 0.0 110.297 . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 103' ' ' SER . . . . . 0.619 ' O ' ' C ' ' A' ' 104' ' ' PHE . 0.6 OUTLIER -162.13 132.14 4.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 0.0 110.016 179.995 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 104' ' ' PHE . . . . . 0.619 ' C ' ' O ' ' A' ' 103' ' ' SER . 6.3 m-85 -16.15 134.53 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.47 1.106 . . . . 0.0 110.985 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 105' ' ' VAL . . . . . 0.62 ' HA ' ' O ' ' A' ' 111' ' ' ARG . 4.0 t -142.42 122.39 10.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.331 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 106' ' ' CYS . . . . . 0.832 ' O ' ' N ' ' A' ' 110' ' ' THR . 33.9 t -59.82 95.07 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.557 1.16 . . . . 0.0 108.34 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 107' ' ' GLU . . . . . 0.454 ' OE1' ' OH ' ' A' ' 123' ' ' TYR . 3.8 mp0 -46.47 -17.32 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.479 1.112 . . . . 0.0 110.254 -179.911 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 108' ' ' VAL . . . . . 0.677 HG12 ' CE1' ' A' ' 126' ' ' HIS . 57.4 t -78.35 -73.01 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.524 1.14 . . . . 0.0 109.296 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 109' ' ' CYS . . . . . 0.6 ' SG ' ' CD ' ' A' ' 111' ' ' ARG . 23.8 p -92.43 8.16 39.84 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.602 1.189 . . . . 0.0 108.286 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 110' ' ' THR . . . . . 0.832 ' N ' ' O ' ' A' ' 106' ' ' CYS . 31.0 p 49.83 38.98 17.12 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.518 1.137 . . . . 0.0 110.383 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 111' ' ' ARG . . . . . 0.62 ' O ' ' HA ' ' A' ' 105' ' ' VAL . 1.1 mtt-85 -90.1 131.78 35.77 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.114 . . . . 0.0 110.276 -179.952 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 112' ' ' ALA . . . . . 0.53 ' HA ' ' O ' ' A' ' 104' ' ' PHE . . . -101.72 140.38 36.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.469 1.105 . . . . 0.0 109.36 179.952 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 96.6 m-85 -130.39 166.16 21.05 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.13 . . . . 0.0 110.984 -179.953 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -84.99 -16.32 41.26 Favored 'General case' 0 C--N 1.327 -0.408 0 O-C-N 124.444 1.09 . . . . 0.0 109.306 -179.958 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -132.24 152.51 51.3 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.433 1.083 . . . . 0.0 110.311 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 116' ' ' GLN . . . . . . . . . . . . . 21.5 tm0? -73.93 -46.3 45.1 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.508 1.13 . . . . 0.0 110.274 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 117' ' ' GLU . . . . . 0.433 ' N ' ' CD ' ' A' ' 117' ' ' GLU . 4.4 mm-40 -47.22 -44.66 22.76 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.11 . . . . 0.0 110.279 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 118' ' ' HIS . . . . . . . . . . . . . 31.1 m170 -50.61 -48.54 57.83 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.475 1.109 . . . . 0.0 109.561 -179.944 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 119' ' ' LEU . . . . . 0.498 HD13 ' C ' ' A' ' 119' ' ' LEU . 0.5 OUTLIER -60.84 -62.48 1.83 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.437 1.086 . . . . 0.0 109.319 -179.975 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 120' ' ' LYS . . . . . 0.502 ' O ' ' HB2' ' A' ' 123' ' ' TYR . 8.4 ttmm -39.73 -67.04 0.25 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.502 1.126 . . . . 0.0 109.356 179.944 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 121' ' ' ARG . . . . . 0.43 ' O ' ' HB3' ' A' ' 124' ' ' ARG . 0.1 OUTLIER -48.17 -47.05 35.3 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.134 . . . . 0.0 110.339 179.963 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 122' ' ' HIS . . . . . 0.439 ' O ' ' OG ' ' A' ' 125' ' ' SER . 25.3 t60 -53.39 -48.91 68.23 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.535 1.147 . . . . 0.0 109.609 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 123' ' ' TYR . . . . . 0.582 ' C ' ' H ' ' A' ' 125' ' ' SER . 0.1 OUTLIER -46.91 -41.55 16.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.505 1.128 . . . . 0.0 111.029 179.99 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 124' ' ' ARG . . . . . 0.575 ' O ' ' CD ' ' A' ' 124' ' ' ARG . 0.0 OUTLIER -50.99 -6.91 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.515 1.134 . . . . 0.0 110.325 -179.993 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 125' ' ' SER . . . . . 0.582 ' H ' ' C ' ' A' ' 123' ' ' TYR . 60.0 p -108.44 19.64 19.57 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.42 1.075 . . . . 0.0 109.965 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 126' ' ' HIS . . . . . 0.677 ' CE1' HG12 ' A' ' 108' ' ' VAL . 10.5 m-70 -119.5 -20.61 7.72 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.493 1.12 . . . . 0.0 109.613 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 127' ' ' THR . . . . . 0.601 ' CG2' ' N ' ' A' ' 128' ' ' ASN . 9.3 t -146.25 -137.57 0.09 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.116 . . . . 0.0 110.435 -179.943 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 128' ' ' ASN . . . . . 0.601 ' N ' ' CG2' ' A' ' 127' ' ' THR . 2.2 t30 177.44 76.67 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.509 1.13 . . . . 0.0 109.298 179.928 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 129' ' ' GLU . . . . . . . . . . . . . 1.5 mm-40 -114.78 129.15 56.65 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.546 1.154 . . . . 0.0 110.317 179.957 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 130' ' ' LYS . . . . . . . . . . . . . 1.5 mtpm? . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.464 1.102 . . . . 0.0 109.282 -179.981 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 2.7 ptp180 . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 110.336 -0.246 . . . . 0.0 110.336 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 103' ' ' SER . . . . . 0.626 ' O ' ' C ' ' A' ' 104' ' ' PHE . 0.4 OUTLIER -53.68 119.23 4.66 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.417 1.073 . . . . 0.0 109.985 -179.97 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 104' ' ' PHE . . . . . 0.693 ' CE1' ' HB3' ' A' ' 116' ' ' GLN . 2.9 m-85 -15.46 120.6 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.531 1.144 . . . . 0.0 111.066 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 105' ' ' VAL . . . . . 0.502 ' CG2' ' O ' ' A' ' 103' ' ' SER . 93.4 t -129.87 130.26 66.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 0.0 109.312 -179.942 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 106' ' ' CYS . . . . . 0.707 ' O ' ' N ' ' A' ' 110' ' ' THR . 33.4 t -68.84 85.19 0.32 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.137 . . . . 0.0 108.295 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 25.0 mm-40 -42.08 -26.9 0.11 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.474 1.109 . . . . 0.0 110.243 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 108' ' ' VAL . . . . . 0.609 HG13 ' CE1' ' A' ' 126' ' ' HIS . 70.2 t -62.96 -67.96 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.529 1.143 . . . . 0.0 109.273 -179.903 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 109' ' ' CYS . . . . . 0.501 ' SG ' ' HG3' ' A' ' 111' ' ' ARG . 13.4 p -106.01 26.47 9.65 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.121 . . . . 0.0 108.311 179.947 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 110' ' ' THR . . . . . 0.707 ' N ' ' O ' ' A' ' 106' ' ' CYS . 43.9 p 32.79 60.8 0.39 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 110.496 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 111' ' ' ARG . . . . . 0.501 ' HG3' ' SG ' ' A' ' 109' ' ' CYS . 1.6 mtt-85 -114.74 129.59 56.71 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.498 1.124 . . . . 0.0 110.286 -179.926 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 112' ' ' ALA . . . . . . . . . . . . . . . -93.17 169.29 10.51 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.557 1.161 . . . . 0.0 109.244 -179.966 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 72.9 m-85 -155.95 160.76 40.38 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.558 1.161 . . . . 0.0 110.933 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -78.71 -8.7 58.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.543 1.152 . . . . 0.0 109.345 179.945 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 115' ' ' ARG . . . . . 0.538 ' CB ' ' OE1' ' A' ' 117' ' ' GLU . 15.0 mtp180 -152.54 155.76 38.03 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.512 1.133 . . . . 0.0 110.252 -179.948 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 116' ' ' GLN . . . . . 0.693 ' HB3' ' CE1' ' A' ' 104' ' ' PHE . 4.3 pt20 -68.53 -63.83 0.98 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.495 1.122 . . . . 0.0 110.372 179.958 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 117' ' ' GLU . . . . . 0.672 ' OE2' ' CD2' ' A' ' 118' ' ' HIS . 0.0 OUTLIER -30.1 -38.21 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.59 1.181 . . . . 0.0 110.321 179.993 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 118' ' ' HIS . . . . . 0.672 ' CD2' ' OE2' ' A' ' 117' ' ' GLU . 31.5 m170 -55.87 -48.33 75.75 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.51 1.131 . . . . 0.0 109.611 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 119' ' ' LEU . . . . . 0.651 ' N ' ' O ' ' A' ' 116' ' ' GLN . 0.6 OUTLIER -58.74 -63.1 1.41 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.541 1.151 . . . . 0.0 109.303 179.968 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 1.1 tppm? -41.68 -62.68 0.84 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.542 1.151 . . . . 0.0 109.322 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 121' ' ' ARG . . . . . 0.459 ' O ' ' HB3' ' A' ' 124' ' ' ARG . 0.0 OUTLIER -53.01 -33.43 51.68 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.488 1.117 . . . . 0.0 110.3 -179.999 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 122' ' ' HIS . . . . . 0.454 ' O ' ' OG ' ' A' ' 125' ' ' SER . 21.8 t60 -70.45 -51.08 31.84 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.556 1.16 . . . . 0.0 109.654 179.958 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 123' ' ' TYR . . . . . 0.742 ' O ' ' N ' ' A' ' 126' ' ' HIS . 0.2 OUTLIER -37.29 -37.7 0.19 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.56 1.163 . . . . 0.0 110.996 179.967 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 124' ' ' ARG . . . . . 0.459 ' HB3' ' O ' ' A' ' 121' ' ' ARG . 0.0 OUTLIER -41.07 -37.23 0.81 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.585 1.178 . . . . 0.0 110.297 -179.967 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 125' ' ' SER . . . . . 0.454 ' OG ' ' O ' ' A' ' 122' ' ' HIS . 3.1 p -71.21 -0.15 9.19 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.545 1.153 . . . . 0.0 109.978 -179.942 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 126' ' ' HIS . . . . . 0.742 ' N ' ' O ' ' A' ' 123' ' ' TYR . 32.2 m-70 -114.76 -7.72 12.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.443 1.089 . . . . 0.0 109.571 179.956 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 127' ' ' THR . . . . . . . . . . . . . 32.4 p -131.23 107.24 8.85 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.426 1.079 . . . . 0.0 110.353 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 128' ' ' ASN . . . . . . . . . . . . . 7.5 t30 -179.35 -65.95 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.505 1.128 . . . . 0.0 109.3 179.947 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 129' ' ' GLU . . . . . . . . . . . . . 2.1 mm-40 -81.35 126.49 31.65 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.485 1.116 . . . . 0.0 110.317 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 130' ' ' LYS . . . . . . . . . . . . . 1.2 mtmt . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.561 1.163 . . . . 0.0 109.303 179.958 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 20.2 ttp180 . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 110.315 -0.254 . . . . 0.0 110.315 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 103' ' ' SER . . . . . 0.652 ' O ' ' C ' ' A' ' 104' ' ' PHE . 0.6 OUTLIER -46.75 123.02 4.67 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.446 1.091 . . . . 0.0 109.989 -179.923 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 104' ' ' PHE . . . . . 0.652 ' C ' ' O ' ' A' ' 103' ' ' SER . 4.6 m-85 -9.79 121.34 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.483 1.115 . . . . 0.0 111.012 180.0 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 105' ' ' VAL . . . . . 0.501 ' CG2' ' O ' ' A' ' 103' ' ' SER . 13.8 t -131.45 120.82 46.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.487 1.117 . . . . 0.0 109.301 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 106' ' ' CYS . . . . . 0.748 ' O ' ' N ' ' A' ' 110' ' ' THR . 19.3 t -58.99 91.59 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.512 1.132 . . . . 0.0 108.316 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 1.4 pt-20 -46.7 -22.55 0.31 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.473 1.108 . . . . 0.0 110.306 -179.941 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 108' ' ' VAL . . . . . 0.573 HG13 ' CE1' ' A' ' 126' ' ' HIS . 78.4 t -68.56 -72.6 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.438 1.087 . . . . 0.0 109.291 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 109' ' ' CYS . . . . . 0.564 ' SG ' ' HG3' ' A' ' 111' ' ' ARG . 17.8 p -97.66 18.98 14.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.453 1.096 . . . . 0.0 108.323 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 110' ' ' THR . . . . . 0.748 ' N ' ' O ' ' A' ' 106' ' ' CYS . 38.8 p 38.07 57.17 1.61 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 0.0 110.425 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 111' ' ' ARG . . . . . 0.564 ' HG3' ' SG ' ' A' ' 109' ' ' CYS . 78.4 mtt180 -111.84 130.54 55.78 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 110.315 179.974 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 112' ' ' ALA . . . . . . . . . . . . . . . -98.06 155.18 17.24 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.566 1.166 . . . . 0.0 109.307 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 89.3 m-85 -145.86 157.63 43.9 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.454 1.096 . . . . 0.0 110.997 179.92 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -79.0 -3.11 43.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 109.307 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 1.1 mtt-85 -146.6 153.08 39.92 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.119 . . . . 0.0 110.282 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 116' ' ' GLN . . . . . 0.417 ' OE1' ' CD2' ' A' ' 104' ' ' PHE . 8.1 tt0 -74.85 -45.3 44.05 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.483 1.115 . . . . 0.0 110.276 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 117' ' ' GLU . . . . . 0.478 ' N ' ' OE1' ' A' ' 117' ' ' GLU . 0.8 OUTLIER -44.92 -45.62 10.5 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.405 1.065 . . . . 0.0 110.242 -179.977 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 118' ' ' HIS . . . . . . . . . . . . . 25.4 m170 -49.9 -48.17 51.71 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.505 1.128 . . . . 0.0 109.575 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 119' ' ' LEU . . . . . 0.514 HD13 ' C ' ' A' ' 119' ' ' LEU . 0.6 OUTLIER -59.15 -63.1 1.42 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.555 1.159 . . . . 0.0 109.277 -179.978 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -44.65 -65.86 0.47 Allowed 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.552 1.157 . . . . 0.0 109.317 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 121' ' ' ARG . . . . . 0.488 ' HD3' ' CZ ' ' A' ' 124' ' ' ARG . 0.1 OUTLIER -49.83 -35.3 22.55 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.11 . . . . 0.0 110.328 179.983 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 122' ' ' HIS . . . . . 0.439 ' O ' ' HD2' ' A' ' 124' ' ' ARG . 20.4 t60 -67.08 -52.78 37.85 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.553 1.158 . . . . 0.0 109.604 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 123' ' ' TYR . . . . . 0.663 ' O ' ' N ' ' A' ' 126' ' ' HIS . 0.2 OUTLIER -36.81 -34.22 0.07 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.521 1.138 . . . . 0.0 111.018 179.967 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 124' ' ' ARG . . . . . 0.504 ' CD ' ' N ' ' A' ' 125' ' ' SER . 0.0 OUTLIER -46.04 -28.69 1.24 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.415 1.072 . . . . 0.0 110.25 -179.975 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 125' ' ' SER . . . . . 0.504 ' N ' ' CD ' ' A' ' 124' ' ' ARG . 4.0 p -83.35 8.22 14.29 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.528 1.142 . . . . 0.0 109.949 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 126' ' ' HIS . . . . . 0.663 ' N ' ' O ' ' A' ' 123' ' ' TYR . 21.6 m-70 -118.63 -12.76 9.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 0.0 109.599 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 127' ' ' THR . . . . . 0.469 ' CG2' ' N ' ' A' ' 128' ' ' ASN . 12.2 t -161.41 -136.63 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.457 1.098 . . . . 0.0 110.454 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 128' ' ' ASN . . . . . 0.469 ' N ' ' CG2' ' A' ' 127' ' ' THR . 5.6 m120 -36.21 112.02 0.16 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.119 . . . . 0.0 109.257 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 129' ' ' GLU . . . . . . . . . . . . . 2.5 mm-40 -87.5 105.88 17.61 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.467 1.104 . . . . 0.0 110.313 179.954 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 130' ' ' LYS . . . . . . . . . . . . . 1.8 pttp . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.138 . . . . 0.0 109.326 179.945 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 110.297 -0.26 . . . . 0.0 110.297 . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -139.31 151.35 46.34 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.445 1.091 . . . . 0.0 110.027 179.962 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 104' ' ' PHE . . . . . 0.514 ' O ' ' HA ' ' A' ' 112' ' ' ALA . 59.4 m-85 -74.03 117.55 15.96 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.482 1.114 . . . . 0.0 111.046 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 105' ' ' VAL . . . . . 0.484 ' HA ' ' O ' ' A' ' 111' ' ' ARG . 2.4 t -121.15 133.38 67.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 109.267 -179.957 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 106' ' ' CYS . . . . . 0.657 ' O ' ' N ' ' A' ' 110' ' ' THR . 33.6 t -65.18 107.7 1.65 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.132 . . . . 0.0 108.236 -179.962 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 4.2 mp0 -58.24 -4.26 0.34 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.476 1.11 . . . . 0.0 110.272 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 108' ' ' VAL . . . . . 0.554 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 55.3 t -95.24 -69.25 0.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.465 1.103 . . . . 0.0 109.276 179.932 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 109' ' ' CYS . . . . . 0.498 ' O ' ' C ' ' A' ' 110' ' ' THR . 20.7 p -99.57 24.04 8.72 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.537 1.148 . . . . 0.0 108.315 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 110' ' ' THR . . . . . 0.657 ' N ' ' O ' ' A' ' 106' ' ' CYS . 29.3 p 30.91 56.48 0.22 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.45 1.094 . . . . 0.0 110.361 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 111' ' ' ARG . . . . . 0.484 ' O ' ' HA ' ' A' ' 105' ' ' VAL . 46.0 mtp180 -107.94 122.08 46.1 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.536 1.148 . . . . 0.0 110.29 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 112' ' ' ALA . . . . . 0.514 ' HA ' ' O ' ' A' ' 104' ' ' PHE . . . -89.33 140.66 29.27 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.494 1.121 . . . . 0.0 109.333 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 90.0 m-85 -128.9 167.73 16.97 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 110.937 -179.954 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -89.82 -17.02 28.93 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.456 1.098 . . . . 0.0 109.284 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 10.6 mmm180 -133.72 152.91 52.0 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.561 1.163 . . . . 0.0 110.363 179.928 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 116' ' ' GLN . . . . . 0.445 ' HG3' ' CE2' ' A' ' 104' ' ' PHE . 1.5 mp0 -69.27 -48.09 62.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.495 1.122 . . . . 0.0 110.296 -179.969 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 117' ' ' GLU . . . . . 0.437 ' N ' ' CD ' ' A' ' 117' ' ' GLU . 4.5 mm-40 -46.83 -44.23 19.17 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.544 1.152 . . . . 0.0 110.293 -179.963 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 118' ' ' HIS . . . . . . . . . . . . . 33.7 m170 -50.55 -48.32 57.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.586 1.179 . . . . 0.0 109.626 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 119' ' ' LEU . . . . . 0.519 HD11 ' C ' ' A' ' 119' ' ' LEU . 0.6 OUTLIER -64.4 -62.39 1.63 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.485 1.115 . . . . 0.0 109.281 -179.99 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -45.95 -62.41 1.33 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.108 . . . . 0.0 109.317 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 121' ' ' ARG . . . . . 0.497 ' O ' ' HB3' ' A' ' 124' ' ' ARG . 0.0 OUTLIER -51.92 -34.11 40.13 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.546 1.154 . . . . 0.0 110.273 179.977 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 122' ' ' HIS . . . . . 0.468 ' HB3' ' O ' ' A' ' 119' ' ' LEU . 19.1 t60 -66.32 -53.96 30.31 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.543 1.152 . . . . 0.0 109.621 -179.964 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 123' ' ' TYR . . . . . 0.656 ' O ' ' N ' ' A' ' 126' ' ' HIS . 0.2 OUTLIER -37.3 -36.38 0.14 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.502 1.126 . . . . 0.0 111.045 179.978 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 124' ' ' ARG . . . . . 0.56 ' C ' ' CD ' ' A' ' 124' ' ' ARG . 0.0 OUTLIER -45.53 -32.39 2.23 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.483 1.115 . . . . 0.0 110.311 179.972 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 125' ' ' SER . . . . . 0.432 ' OG ' ' O ' ' A' ' 122' ' ' HIS . 10.0 p -73.86 -8.97 58.08 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 110.012 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 126' ' ' HIS . . . . . 0.656 ' N ' ' O ' ' A' ' 123' ' ' TYR . 26.8 m-70 -101.43 -8.33 22.09 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.504 1.127 . . . . 0.0 109.576 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 127' ' ' THR . . . . . . . . . . . . . 1.3 m -63.8 0.51 0.81 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.51 1.131 . . . . 0.0 110.45 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 128' ' ' ASN . . . . . 0.495 ' H ' ' C ' ' A' ' 126' ' ' HIS . 1.0 OUTLIER -134.92 102.23 5.16 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.504 1.128 . . . . 0.0 109.295 179.987 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 129' ' ' GLU . . . . . . . . . . . . . 2.2 mm-40 -75.74 138.0 40.97 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.529 1.143 . . . . 0.0 110.314 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 130' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.488 1.117 . . . . 0.0 109.331 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 102' ' ' ARG . . . . . 0.431 ' O ' ' CD ' ' A' ' 102' ' ' ARG . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.345 0 N-CA-C 110.346 -0.242 . . . . 0.0 110.346 . . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 103' ' ' SER . . . . . 0.477 ' O ' ' CG2' ' A' ' 105' ' ' VAL . 0.5 OUTLIER -141.53 145.38 35.08 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.448 1.093 . . . . 0.0 110.011 -179.988 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 104' ' ' PHE . . . . . 0.589 ' CZ ' ' HG2' ' A' ' 116' ' ' GLN . 49.0 m-85 -49.98 129.43 20.51 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.409 1.068 . . . . 0.0 111.043 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 105' ' ' VAL . . . . . 0.477 ' CG2' ' O ' ' A' ' 103' ' ' SER . 3.4 t -135.76 124.0 37.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.53 0 O-C-N 124.488 1.118 . . . . 0.0 109.382 179.941 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 106' ' ' CYS . . . . . 0.771 ' O ' ' N ' ' A' ' 110' ' ' THR . 27.2 t -61.06 92.04 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.533 1.146 . . . . 0.0 108.279 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 13.7 pt-20 -45.02 -21.0 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.475 1.109 . . . . 0.0 110.281 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 108' ' ' VAL . . . . . 0.589 HG12 ' CE1' ' A' ' 126' ' ' HIS . 70.9 t -73.11 -70.78 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 109.277 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 109' ' ' CYS . . . . . 0.499 ' SG ' ' CG ' ' A' ' 111' ' ' ARG . 17.4 p -99.18 20.65 13.1 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.13 . . . . 0.0 108.307 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 110' ' ' THR . . . . . 0.771 ' N ' ' O ' ' A' ' 106' ' ' CYS . 42.2 p 35.91 56.06 0.97 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.457 1.098 . . . . 0.0 110.38 179.934 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 111' ' ' ARG . . . . . 0.499 ' CG ' ' SG ' ' A' ' 109' ' ' CYS . 6.3 mtp180 -108.8 123.68 49.42 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 110.293 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 112' ' ' ALA . . . . . 0.544 ' HA ' ' O ' ' A' ' 104' ' ' PHE . . . -93.24 140.4 29.58 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.509 1.131 . . . . 0.0 109.38 179.939 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 85.7 m-85 -130.27 164.15 25.21 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.585 1.178 . . . . 0.0 111.001 179.946 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -86.04 -14.43 44.44 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.512 1.133 . . . . 0.0 109.342 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 115' ' ' ARG . . . . . 0.59 ' CB ' ' OE1' ' A' ' 117' ' ' GLU . 20.8 mtt85 -134.49 156.56 48.4 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 110.296 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 116' ' ' GLN . . . . . 0.589 ' HG2' ' CZ ' ' A' ' 104' ' ' PHE . 0.5 OUTLIER -75.44 -56.76 4.39 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.444 1.09 . . . . 0.0 110.294 179.989 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 117' ' ' GLU . . . . . 0.76 ' N ' ' OE1' ' A' ' 117' ' ' GLU . 0.0 OUTLIER -38.66 -41.71 0.72 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.122 . . . . 0.0 110.271 -179.988 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 118' ' ' HIS . . . . . 0.656 ' CD2' ' OE2' ' A' ' 117' ' ' GLU . 29.4 m170 -54.4 -47.95 72.14 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.468 1.105 . . . . 0.0 109.633 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 119' ' ' LEU . . . . . 0.519 HD13 ' C ' ' A' ' 119' ' ' LEU . 0.4 OUTLIER -62.91 -62.08 1.96 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.129 . . . . 0.0 109.38 179.956 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 16.5 tptt -47.5 -61.04 2.12 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.532 1.145 . . . . 0.0 109.26 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 121' ' ' ARG . . . . . 0.559 ' O ' ' HD3' ' A' ' 124' ' ' ARG . 0.7 OUTLIER -53.58 -29.98 39.98 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.446 1.091 . . . . 0.0 110.316 -179.987 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 122' ' ' HIS . . . . . 0.517 ' O ' ' HD3' ' A' ' 124' ' ' ARG . 17.0 t60 -71.4 -49.82 38.18 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.569 1.168 . . . . 0.0 109.684 179.926 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 123' ' ' TYR . . . . . 0.592 ' O ' ' N ' ' A' ' 126' ' ' HIS . 0.2 OUTLIER -39.91 -26.2 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.385 1.053 . . . . 0.0 111.011 179.936 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 124' ' ' ARG . . . . . 0.559 ' HD3' ' O ' ' A' ' 121' ' ' ARG . 0.0 OUTLIER -46.96 -32.82 4.13 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.52 1.138 . . . . 0.0 110.345 -179.967 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 125' ' ' SER . . . . . 0.435 ' N ' ' HG2' ' A' ' 124' ' ' ARG . 11.1 p -83.48 10.28 9.28 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.535 1.147 . . . . 0.0 110.028 179.955 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 126' ' ' HIS . . . . . 0.592 ' N ' ' O ' ' A' ' 123' ' ' TYR . 14.8 m-70 -119.95 6.28 10.87 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.494 1.121 . . . . 0.0 109.594 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 127' ' ' THR . . . . . 0.42 ' CB ' ' O ' ' A' ' 126' ' ' HIS . 0.1 OUTLIER 171.62 139.82 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.113 . . . . 0.0 110.42 -179.961 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 128' ' ' ASN . . . . . 0.427 ' O ' ' C ' ' A' ' 129' ' ' GLU . 17.2 p-10 -103.47 42.82 1.13 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 109.317 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 129' ' ' GLU . . . . . 0.427 ' C ' ' O ' ' A' ' 128' ' ' ASN . 3.2 mm-40 -36.52 129.4 0.76 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.549 1.156 . . . . 0.0 110.273 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 130' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.467 1.104 . . . . 0.0 109.277 179.968 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 103' ' ' SER . . . . . 0.609 ' O ' HG23 ' A' ' 105' ' ' VAL . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 110.013 -0.365 . . . . 0.0 110.013 . . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 104' ' ' PHE . . . . . 0.571 ' C ' ' O ' ' A' ' 103' ' ' SER . 41.8 m-85 -22.21 136.97 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.465 1.103 . . . . 0.0 111.008 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 105' ' ' VAL . . . . . 0.609 HG23 ' O ' ' A' ' 103' ' ' SER . 11.3 t -142.06 122.34 11.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 0.0 109.301 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 106' ' ' CYS . . . . . 0.786 ' O ' ' N ' ' A' ' 110' ' ' THR . 22.2 t -59.67 98.39 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.109 . . . . 0.0 108.316 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 54.9 mm-40 -52.77 -10.28 0.16 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 110.3 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 108' ' ' VAL . . . . . 0.606 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 54.9 t -83.16 -71.59 0.4 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.48 1.113 . . . . 0.0 109.241 -179.946 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 109' ' ' CYS . . . . . 0.522 ' SG ' ' HB2' ' A' ' 111' ' ' ARG . 28.2 p -94.85 6.8 47.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 108.293 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 110' ' ' THR . . . . . 0.786 ' N ' ' O ' ' A' ' 106' ' ' CYS . 31.8 p 52.33 42.63 31.07 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.527 1.142 . . . . 0.0 110.38 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 111' ' ' ARG . . . . . 0.543 ' O ' ' HA ' ' A' ' 105' ' ' VAL . 41.9 mtt-85 -95.52 132.7 40.34 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.55 1.157 . . . . 0.0 110.305 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 112' ' ' ALA . . . . . 0.438 ' HA ' ' O ' ' A' ' 104' ' ' PHE . . . -101.54 139.48 37.13 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.509 1.131 . . . . 0.0 109.309 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 92.0 m-85 -131.5 158.05 41.92 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.11 . . . . 0.0 111.022 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -79.87 -19.72 47.62 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.509 1.13 . . . . 0.0 109.357 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -126.91 151.54 48.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.148 . . . . 0.0 110.308 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 116' ' ' GLN . . . . . 0.562 ' HG2' ' CZ ' ' A' ' 104' ' ' PHE . 1.0 OUTLIER -73.64 -45.86 50.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.449 1.093 . . . . 0.0 110.297 179.986 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 117' ' ' GLU . . . . . 0.432 ' N ' ' CD ' ' A' ' 117' ' ' GLU . 4.9 mm-40 -45.66 -44.98 13.75 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.453 1.095 . . . . 0.0 110.318 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 118' ' ' HIS . . . . . . . . . . . . . 28.7 m170 -51.82 -49.07 63.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 109.583 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 119' ' ' LEU . . . . . 0.716 ' C ' HD12 ' A' ' 119' ' ' LEU . 0.4 OUTLIER -60.5 -61.94 2.23 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 109.362 179.979 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 120' ' ' LYS . . . . . 0.434 ' O ' ' HB2' ' A' ' 123' ' ' TYR . 5.1 tptm -43.86 -66.05 0.43 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.455 1.097 . . . . 0.0 109.285 179.935 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 121' ' ' ARG . . . . . 0.449 ' O ' ' HB3' ' A' ' 124' ' ' ARG . 1.6 tpp180 -50.61 -37.99 43.34 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.493 1.121 . . . . 0.0 110.307 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 122' ' ' HIS . . . . . 0.492 ' HB3' ' O ' ' A' ' 119' ' ' LEU . 28.9 t60 -59.92 -43.62 94.78 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.522 1.139 . . . . 0.0 109.607 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 123' ' ' TYR . . . . . 0.588 ' O ' ' N ' ' A' ' 126' ' ' HIS . 0.2 OUTLIER -58.6 -43.44 89.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 110.996 179.96 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 124' ' ' ARG . . . . . 0.683 ' C ' ' CD ' ' A' ' 124' ' ' ARG . 0.0 OUTLIER -28.41 -43.09 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 1.113 . . . . 0.0 110.292 -179.959 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 125' ' ' SER . . . . . 0.596 ' N ' ' HG3' ' A' ' 124' ' ' ARG . 3.3 p -70.58 -53.22 16.89 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 110.011 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 126' ' ' HIS . . . . . 0.588 ' N ' ' O ' ' A' ' 123' ' ' TYR . 8.0 m-70 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.13 . . . . 0.0 109.607 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 103' ' ' SER . . . . . 0.588 ' O ' ' C ' ' A' ' 104' ' ' PHE . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.992 -0.373 . . . . 0.0 109.992 . . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 104' ' ' PHE . . . . . 0.588 ' C ' ' O ' ' A' ' 103' ' ' SER . 12.0 m-85 -19.37 131.46 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.467 1.105 . . . . 0.0 111.044 179.946 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 105' ' ' VAL . . . . . 0.519 ' CG2' ' O ' ' A' ' 103' ' ' SER . 7.1 t -135.75 118.67 22.67 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.418 0 O-C-N 124.537 1.148 . . . . 0.0 109.263 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 106' ' ' CYS . . . . . 0.81 ' O ' ' N ' ' A' ' 110' ' ' THR . 17.9 t -57.84 86.94 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.449 1.093 . . . . 0.0 108.268 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 107' ' ' GLU . . . . . 0.782 ' OE1' HG23 ' A' ' 108' ' ' VAL . 0.0 OUTLIER -44.58 -22.09 0.07 Allowed 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.451 1.094 . . . . 0.0 110.322 179.991 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 108' ' ' VAL . . . . . 0.782 HG23 ' OE1' ' A' ' 107' ' ' GLU . 55.0 t -66.09 -72.88 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.435 1.084 . . . . 0.0 109.285 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 109' ' ' CYS . . . . . 0.798 ' C ' HG23 ' A' ' 110' ' ' THR . 31.9 p -89.26 -15.97 32.3 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 0.0 108.33 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 110' ' ' THR . . . . . 0.81 ' N ' ' O ' ' A' ' 106' ' ' CYS . 2.4 p 76.36 39.75 0.26 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.498 1.123 . . . . 0.0 110.381 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 111' ' ' ARG . . . . . 0.502 ' HG3' ' SG ' ' A' ' 109' ' ' CYS . 7.1 mtp85 -97.67 132.85 42.94 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.545 1.153 . . . . 0.0 110.268 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 112' ' ' ALA . . . . . . . . . . . . . . . -103.58 147.95 26.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 0.0 109.319 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 93.0 m-85 -139.56 167.28 22.44 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.537 1.148 . . . . 0.0 111.019 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -86.94 -22.15 25.8 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.526 1.141 . . . . 0.0 109.311 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 115' ' ' ARG . . . . . 0.408 ' HD3' ' NE2' ' A' ' 118' ' ' HIS . 8.0 mtp85 -122.19 154.54 37.33 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.516 1.135 . . . . 0.0 110.326 -179.944 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 116' ' ' GLN . . . . . 0.542 ' HG2' ' CZ ' ' A' ' 104' ' ' PHE . 1.0 OUTLIER -75.66 -43.87 45.4 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.45 1.094 . . . . 0.0 110.286 -179.998 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 117' ' ' GLU . . . . . 0.456 ' N ' ' CD ' ' A' ' 117' ' ' GLU . 2.1 mm-40 -48.65 -40.25 27.21 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.126 . . . . 0.0 110.276 -179.923 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 118' ' ' HIS . . . . . 0.408 ' NE2' ' HD3' ' A' ' 115' ' ' ARG . 37.2 m170 -53.3 -47.93 68.8 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 109.524 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 119' ' ' LEU . . . . . 0.659 ' C ' HD12 ' A' ' 119' ' ' LEU . 0.5 OUTLIER -62.38 -63.46 1.23 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.543 1.152 . . . . 0.0 109.29 -179.966 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 120' ' ' LYS . . . . . 0.518 ' C ' ' CD ' ' A' ' 120' ' ' LYS . 0.0 OUTLIER -45.4 -60.61 2.06 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.509 1.131 . . . . 0.0 109.349 -179.953 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 121' ' ' ARG . . . . . 0.521 ' O ' ' CD ' ' A' ' 124' ' ' ARG . 3.2 tmt_? -54.04 -36.14 62.73 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.496 1.123 . . . . 0.0 110.294 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 122' ' ' HIS . . . . . 0.47 ' O ' ' HD2' ' A' ' 124' ' ' ARG . 19.8 t60 -64.86 -43.23 93.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.545 1.153 . . . . 0.0 109.585 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 123' ' ' TYR . . . . . 0.558 ' O ' ' N ' ' A' ' 125' ' ' SER . 0.2 OUTLIER -54.1 -32.97 56.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.44 1.088 . . . . 0.0 110.973 -179.923 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 124' ' ' ARG . . . . . 0.557 ' CD ' ' N ' ' A' ' 125' ' ' SER . 0.0 OUTLIER -36.1 -28.2 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.431 1.082 . . . . 0.0 110.225 -179.978 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 125' ' ' SER . . . . . 0.558 ' N ' ' O ' ' A' ' 123' ' ' TYR . 3.8 p -79.78 -54.14 6.13 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.563 1.164 . . . . 0.0 109.958 -179.939 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 126' ' ' HIS . . . . . 0.552 ' CG ' HG11 ' A' ' 108' ' ' VAL . 24.9 m-70 . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.521 1.138 . . . . 0.0 109.596 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 103' ' ' SER . . . . . 0.858 ' O ' HG23 ' A' ' 105' ' ' VAL . 1.5 m . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 110.015 -0.365 . . . . 0.0 110.015 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 104' ' ' PHE . . . . . 0.538 ' CZ ' ' HG2' ' A' ' 116' ' ' GLN . 9.2 m-85 -35.7 132.48 0.46 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.554 1.159 . . . . 0.0 111.035 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 105' ' ' VAL . . . . . 0.858 HG23 ' O ' ' A' ' 103' ' ' SER . 12.3 t -139.24 113.41 7.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.533 1.146 . . . . 0.0 109.318 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 106' ' ' CYS . . . . . 0.794 ' O ' ' N ' ' A' ' 110' ' ' THR . 42.3 t -51.15 96.95 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.539 1.149 . . . . 0.0 108.292 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 107' ' ' GLU . . . . . 0.4 ' N ' ' O ' ' A' ' 105' ' ' VAL . 5.9 pt-20 -55.63 -19.72 11.4 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.424 1.077 . . . . 0.0 110.313 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 108' ' ' VAL . . . . . 0.723 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 36.9 t -67.57 -67.05 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.565 1.165 . . . . 0.0 109.303 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 109' ' ' CYS . . . . . 1.051 ' O ' ' OG1' ' A' ' 110' ' ' THR . 22.9 p -93.76 -33.88 13.43 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.472 1.108 . . . . 0.0 108.26 -179.93 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 110' ' ' THR . . . . . 1.051 ' OG1' ' O ' ' A' ' 109' ' ' CYS . 33.0 p 95.28 36.79 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.49 1.119 . . . . 0.0 110.405 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 111' ' ' ARG . . . . . 0.471 ' HG3' ' SG ' ' A' ' 109' ' ' CYS . 78.2 mtt180 -97.5 125.06 41.97 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.419 1.074 . . . . 0.0 110.332 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 112' ' ' ALA . . . . . . . . . . . . . . . -93.46 153.3 18.55 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.493 1.121 . . . . 0.0 109.303 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 92.0 m-85 -144.06 171.44 14.26 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.449 1.093 . . . . 0.0 111.003 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -88.08 -37.44 16.25 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.482 1.113 . . . . 0.0 109.273 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 5.6 mtp180 -107.96 154.73 21.2 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.563 1.164 . . . . 0.0 110.283 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 116' ' ' GLN . . . . . 0.538 ' HG2' ' CZ ' ' A' ' 104' ' ' PHE . 0.0 OUTLIER -74.74 -36.67 62.63 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.457 1.098 . . . . 0.0 110.293 -179.952 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 117' ' ' GLU . . . . . 0.488 ' N ' ' CD ' ' A' ' 117' ' ' GLU . 3.2 mm-40 -54.54 -38.81 67.04 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.472 1.108 . . . . 0.0 110.327 179.951 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 118' ' ' HIS . . . . . 0.452 ' O ' ' CB ' ' A' ' 122' ' ' HIS . 2.0 m-70 -53.49 -48.31 69.04 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.516 1.135 . . . . 0.0 109.612 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 119' ' ' LEU . . . . . 0.715 ' C ' HD12 ' A' ' 119' ' ' LEU . 0.3 OUTLIER -62.24 -62.32 1.85 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.531 1.144 . . . . 0.0 109.223 -179.986 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 120' ' ' LYS . . . . . 0.405 ' O ' ' HB2' ' A' ' 123' ' ' TYR . 6.2 tptt -46.69 -68.88 0.15 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.482 1.114 . . . . 0.0 109.287 -179.939 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 121' ' ' ARG . . . . . 0.539 ' O ' ' NE ' ' A' ' 124' ' ' ARG . 11.1 tpp180 -47.01 -34.46 5.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.5 1.125 . . . . 0.0 110.333 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 122' ' ' HIS . . . . . 0.482 ' HB3' ' O ' ' A' ' 119' ' ' LEU . 24.0 t60 -65.99 -52.44 49.41 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.53 1.144 . . . . 0.0 109.562 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 123' ' ' TYR . . . . . 0.68 ' O ' ' N ' ' A' ' 126' ' ' HIS . 0.2 OUTLIER -41.39 -39.53 1.49 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.387 1.054 . . . . 0.0 110.99 179.972 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 124' ' ' ARG . . . . . 0.539 ' NE ' ' O ' ' A' ' 121' ' ' ARG . 0.0 OUTLIER -32.25 -40.96 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.47 1.106 . . . . 0.0 110.26 -179.956 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 125' ' ' SER . . . . . 0.503 ' N ' ' HG2' ' A' ' 124' ' ' ARG . 3.1 p -66.21 -44.28 84.34 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 110.004 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 126' ' ' HIS . . . . . 0.68 ' N ' ' O ' ' A' ' 123' ' ' TYR . 31.5 m-70 . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.51 1.131 . . . . 0.0 109.63 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 103' ' ' SER . . . . . 0.584 ' O ' ' C ' ' A' ' 104' ' ' PHE . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 110.02 -0.363 . . . . 0.0 110.02 . . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 104' ' ' PHE . . . . . 0.584 ' C ' ' O ' ' A' ' 103' ' ' SER . 44.7 m-85 -20.82 136.28 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.476 1.11 . . . . 0.0 111.044 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 105' ' ' VAL . . . . . 0.561 ' CG2' ' O ' ' A' ' 103' ' ' SER . 4.1 t -141.73 126.71 17.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 109.247 -179.942 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 106' ' ' CYS . . . . . 0.736 ' O ' ' N ' ' A' ' 110' ' ' THR . 30.8 t -57.14 105.09 0.19 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.53 1.144 . . . . 0.0 108.321 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 3.6 mp0 -59.01 -5.19 0.59 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.544 1.152 . . . . 0.0 110.252 -179.936 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 108' ' ' VAL . . . . . 0.605 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 41.7 t -90.88 -70.4 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.468 1.105 . . . . 0.0 109.261 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 109' ' ' CYS . . . . . 0.835 ' O ' ' OG1' ' A' ' 110' ' ' THR . 30.2 p -88.22 -24.0 23.39 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.539 1.149 . . . . 0.0 108.265 -179.947 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 110' ' ' THR . . . . . 0.835 ' OG1' ' O ' ' A' ' 109' ' ' CYS . 7.7 p 85.01 28.94 0.06 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.115 . . . . 0.0 110.361 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 111' ' ' ARG . . . . . 0.467 ' O ' ' HA ' ' A' ' 105' ' ' VAL . 14.2 mtt180 -84.8 131.22 34.56 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.439 1.087 . . . . 0.0 110.25 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 112' ' ' ALA . . . . . 0.471 ' HA ' ' O ' ' A' ' 104' ' ' PHE . . . -98.86 141.7 31.31 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.53 1.143 . . . . 0.0 109.277 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 97.9 m-85 -132.02 157.88 42.97 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.471 1.107 . . . . 0.0 111.006 179.963 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -77.19 -20.68 55.07 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.577 1.173 . . . . 0.0 109.349 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 115' ' ' ARG . . . . . 0.571 ' HD3' ' CE1' ' A' ' 118' ' ' HIS . 0.0 OUTLIER -128.23 151.47 49.23 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.52 1.137 . . . . 0.0 110.254 179.989 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 116' ' ' GLN . . . . . 0.574 ' HG3' ' CE2' ' A' ' 104' ' ' PHE . 1.1 mp0 -71.54 -46.02 60.7 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.453 1.096 . . . . 0.0 110.267 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 117' ' ' GLU . . . . . 0.411 ' OE2' ' OE1' ' A' ' 116' ' ' GLN . 7.3 mm-40 -44.66 -46.33 10.16 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.495 1.122 . . . . 0.0 110.283 -179.95 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 118' ' ' HIS . . . . . 0.571 ' CE1' ' HD3' ' A' ' 115' ' ' ARG . 20.7 m170 -50.84 -49.88 57.89 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.529 1.143 . . . . 0.0 109.578 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 119' ' ' LEU . . . . . 0.642 ' C ' HD12 ' A' ' 119' ' ' LEU . 0.5 OUTLIER -59.02 -62.38 1.93 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.523 1.14 . . . . 0.0 109.273 -179.951 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 1.2 mptt -46.11 -62.52 1.3 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.545 1.153 . . . . 0.0 109.334 179.934 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 121' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -51.44 -36.63 44.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.583 1.177 . . . . 0.0 110.338 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 122' ' ' HIS . . . . . 0.435 ' HB3' ' O ' ' A' ' 119' ' ' LEU . 21.7 t60 -63.83 -54.71 30.72 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.569 1.168 . . . . 0.0 109.611 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 123' ' ' TYR . . . . . 0.728 ' O ' ' N ' ' A' ' 126' ' ' HIS . 0.2 OUTLIER -35.93 -43.4 0.32 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.489 1.118 . . . . 0.0 110.952 -179.945 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 124' ' ' ARG . . . . . 0.505 ' HG2' ' N ' ' A' ' 125' ' ' SER . 0.0 OUTLIER -39.21 -28.39 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 0.0 110.312 179.991 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 125' ' ' SER . . . . . 0.505 ' N ' ' HG2' ' A' ' 124' ' ' ARG . 20.5 p -88.19 20.77 3.06 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.114 . . . . 0.0 110.005 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 126' ' ' HIS . . . . . 0.728 ' N ' ' O ' ' A' ' 123' ' ' TYR . 12.1 m-70 . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.117 . . . . 0.0 109.674 179.918 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 103' ' ' SER . . . . . 0.575 ' O ' HG23 ' A' ' 105' ' ' VAL . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 110.008 -0.367 . . . . 0.0 110.008 . . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 104' ' ' PHE . . . . . 0.64 ' CZ ' ' CD ' ' A' ' 116' ' ' GLN . 61.2 m-85 -63.69 123.02 17.79 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.507 1.129 . . . . 0.0 111.0 179.951 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 105' ' ' VAL . . . . . 0.575 HG23 ' O ' ' A' ' 103' ' ' SER . 2.6 t -127.52 126.85 68.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.477 1.11 . . . . 0.0 109.307 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 106' ' ' CYS . . . . . 0.866 ' O ' ' N ' ' A' ' 110' ' ' THR . 38.5 t -59.59 94.29 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.468 1.105 . . . . 0.0 108.272 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 7.3 pt-20 -46.62 -18.47 0.06 Allowed 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.517 1.135 . . . . 0.0 110.257 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 108' ' ' VAL . . . . . 0.653 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 50.8 t -75.48 -71.83 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.551 1.157 . . . . 0.0 109.211 -179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 109' ' ' CYS . . . . . 0.82 ' C ' HG23 ' A' ' 110' ' ' THR . 30.7 p -88.39 -22.64 23.66 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.143 . . . . 0.0 108.352 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 110' ' ' THR . . . . . 0.866 ' N ' ' O ' ' A' ' 106' ' ' CYS . 5.1 p 82.69 33.29 0.08 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.129 . . . . 0.0 110.407 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 111' ' ' ARG . . . . . 0.445 ' H ' ' HB3' ' A' ' 106' ' ' CYS . 45.7 mtt-85 -89.08 125.36 34.99 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.132 . . . . 0.0 110.303 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 112' ' ' ALA . . . . . 0.546 ' HA ' ' O ' ' A' ' 104' ' ' PHE . . . -93.17 140.49 29.46 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.556 1.16 . . . . 0.0 109.276 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 97.5 m-85 -131.02 166.63 20.59 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.548 1.155 . . . . 0.0 111.023 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -89.3 -15.53 33.26 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.521 1.138 . . . . 0.0 109.375 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 7.4 mmt85 -135.63 151.95 50.75 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.55 1.156 . . . . 0.0 110.295 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 116' ' ' GLN . . . . . 0.64 ' CD ' ' CZ ' ' A' ' 104' ' ' PHE . 3.6 mm-40 -68.65 -46.53 68.93 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 110.358 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 117' ' ' GLU . . . . . 0.429 ' N ' ' CD ' ' A' ' 117' ' ' GLU . 5.0 mm-40 -44.47 -45.28 9.08 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.491 1.119 . . . . 0.0 110.311 179.95 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 118' ' ' HIS . . . . . . . . . . . . . 29.6 m170 -53.67 -44.54 69.77 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 109.653 179.939 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 119' ' ' LEU . . . . . 0.639 ' C ' HD12 ' A' ' 119' ' ' LEU . 0.5 OUTLIER -67.89 -62.73 1.27 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.571 1.169 . . . . 0.0 109.342 -179.993 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -46.8 -56.85 5.57 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.52 1.138 . . . . 0.0 109.249 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 121' ' ' ARG . . . . . 0.652 ' O ' ' HB3' ' A' ' 124' ' ' ARG . 0.0 OUTLIER -57.34 -36.25 70.93 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.429 1.081 . . . . 0.0 110.309 -179.971 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 122' ' ' HIS . . . . . 0.438 ' C ' ' N ' ' A' ' 124' ' ' ARG . 17.4 t60 -64.06 -46.46 84.26 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.452 1.095 . . . . 0.0 109.551 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 123' ' ' TYR . . . . . 0.515 ' C ' ' H ' ' A' ' 125' ' ' SER . 0.2 OUTLIER -45.88 -20.88 0.1 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.516 1.135 . . . . 0.0 111.016 179.968 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 124' ' ' ARG . . . . . 0.652 ' HB3' ' O ' ' A' ' 121' ' ' ARG . 0.0 OUTLIER -54.83 -6.79 0.13 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.525 1.14 . . . . 0.0 110.279 -179.954 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 125' ' ' SER . . . . . 0.554 ' N ' ' HD3' ' A' ' 124' ' ' ARG . 60.7 p -113.43 17.07 18.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.442 1.089 . . . . 0.0 110.065 179.931 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 126' ' ' HIS . . . . . 0.463 ' CG ' HG11 ' A' ' 108' ' ' VAL . 14.0 m-70 . . . . . 0 C--N 1.326 -0.427 0 O-C-N 124.537 1.148 . . . . 0.0 109.587 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 103' ' ' SER . . . . . 0.619 ' O ' ' C ' ' A' ' 104' ' ' PHE . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 110.016 -0.364 . . . . 0.0 110.016 . . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 104' ' ' PHE . . . . . 0.619 ' C ' ' O ' ' A' ' 103' ' ' SER . 6.3 m-85 -16.15 134.53 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.47 1.106 . . . . 0.0 110.985 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 105' ' ' VAL . . . . . 0.64 ' HA ' ' O ' ' A' ' 111' ' ' ARG . 4.0 t -142.42 122.39 10.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.331 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 106' ' ' CYS . . . . . 0.832 ' O ' ' N ' ' A' ' 110' ' ' THR . 33.9 t -59.82 95.07 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.557 1.16 . . . . 0.0 108.34 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 3.8 mp0 -46.47 -17.32 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.479 1.112 . . . . 0.0 110.254 -179.911 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 108' ' ' VAL . . . . . 0.598 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 57.4 t -78.35 -73.01 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.524 1.14 . . . . 0.0 109.296 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 109' ' ' CYS . . . . . 0.6 ' SG ' ' CD ' ' A' ' 111' ' ' ARG . 23.8 p -92.43 8.16 39.84 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.602 1.189 . . . . 0.0 108.286 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 110' ' ' THR . . . . . 0.832 ' N ' ' O ' ' A' ' 106' ' ' CYS . 31.0 p 49.83 38.98 17.12 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.518 1.137 . . . . 0.0 110.383 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 111' ' ' ARG . . . . . 0.64 ' O ' ' HA ' ' A' ' 105' ' ' VAL . 1.1 mtt-85 -90.1 131.78 35.77 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.114 . . . . 0.0 110.276 -179.952 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 112' ' ' ALA . . . . . 0.562 ' HA ' ' O ' ' A' ' 104' ' ' PHE . . . -101.72 140.38 36.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.469 1.105 . . . . 0.0 109.36 179.952 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 96.6 m-85 -130.39 166.16 21.05 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.13 . . . . 0.0 110.984 -179.953 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -84.99 -16.32 41.26 Favored 'General case' 0 C--N 1.327 -0.408 0 O-C-N 124.444 1.09 . . . . 0.0 109.306 -179.958 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -132.24 152.51 51.3 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.433 1.083 . . . . 0.0 110.311 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 116' ' ' GLN . . . . . . . . . . . . . 21.5 tm0? -73.93 -46.3 45.1 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.508 1.13 . . . . 0.0 110.274 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 117' ' ' GLU . . . . . 0.433 ' N ' ' CD ' ' A' ' 117' ' ' GLU . 4.4 mm-40 -47.22 -44.66 22.76 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.11 . . . . 0.0 110.279 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 118' ' ' HIS . . . . . . . . . . . . . 31.1 m170 -50.61 -48.54 57.83 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.475 1.109 . . . . 0.0 109.561 -179.944 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 119' ' ' LEU . . . . . 0.601 ' C ' HD12 ' A' ' 119' ' ' LEU . 0.5 OUTLIER -60.84 -62.48 1.83 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.437 1.086 . . . . 0.0 109.319 -179.975 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 120' ' ' LYS . . . . . 0.502 ' O ' ' HB2' ' A' ' 123' ' ' TYR . 8.4 ttmm -39.73 -67.04 0.25 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.502 1.126 . . . . 0.0 109.356 179.944 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 121' ' ' ARG . . . . . 0.43 ' O ' ' HB3' ' A' ' 124' ' ' ARG . 0.1 OUTLIER -48.17 -47.05 35.3 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.134 . . . . 0.0 110.339 179.963 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 122' ' ' HIS . . . . . . . . . . . . . 25.3 t60 -53.39 -48.91 68.23 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.535 1.147 . . . . 0.0 109.609 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 123' ' ' TYR . . . . . 0.592 ' C ' ' H ' ' A' ' 125' ' ' SER . 0.1 OUTLIER -46.91 -41.55 16.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.505 1.128 . . . . 0.0 111.029 179.99 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 124' ' ' ARG . . . . . 0.575 ' O ' ' CD ' ' A' ' 124' ' ' ARG . 0.0 OUTLIER -50.99 -6.91 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.515 1.134 . . . . 0.0 110.325 -179.993 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 125' ' ' SER . . . . . 0.592 ' H ' ' C ' ' A' ' 123' ' ' TYR . 60.0 p -108.44 19.64 19.57 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.42 1.075 . . . . 0.0 109.965 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 126' ' ' HIS . . . . . 0.523 ' N ' ' O ' ' A' ' 123' ' ' TYR . 10.5 m-70 . . . . . 0 C--N 1.324 -0.532 0 O-C-N 124.493 1.12 . . . . 0.0 109.613 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 103' ' ' SER . . . . . 0.824 ' O ' HG23 ' A' ' 105' ' ' VAL . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.985 -0.376 . . . . 0.0 109.985 . . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 104' ' ' PHE . . . . . 0.694 ' CE1' ' HB3' ' A' ' 116' ' ' GLN . 2.9 m-85 -15.46 120.6 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.531 1.144 . . . . 0.0 111.066 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 105' ' ' VAL . . . . . 0.824 HG23 ' O ' ' A' ' 103' ' ' SER . 93.4 t -129.87 130.26 66.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 0.0 109.312 -179.942 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 106' ' ' CYS . . . . . 0.707 ' O ' ' N ' ' A' ' 110' ' ' THR . 33.4 t -68.84 85.19 0.32 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.137 . . . . 0.0 108.295 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 25.0 mm-40 -42.08 -26.9 0.11 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.474 1.109 . . . . 0.0 110.243 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 108' ' ' VAL . . . . . 0.635 HG11 ' CG ' ' A' ' 126' ' ' HIS . 70.2 t -62.96 -67.96 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.529 1.143 . . . . 0.0 109.273 -179.903 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 109' ' ' CYS . . . . . 0.501 ' SG ' ' HG3' ' A' ' 111' ' ' ARG . 13.4 p -106.01 26.47 9.65 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.121 . . . . 0.0 108.311 179.947 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 110' ' ' THR . . . . . 0.707 ' N ' ' O ' ' A' ' 106' ' ' CYS . 43.9 p 32.79 60.8 0.39 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 110.496 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 111' ' ' ARG . . . . . 0.501 ' HG3' ' SG ' ' A' ' 109' ' ' CYS . 1.6 mtt-85 -114.74 129.59 56.71 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.498 1.124 . . . . 0.0 110.286 -179.926 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 112' ' ' ALA . . . . . . . . . . . . . . . -93.17 169.29 10.51 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.557 1.161 . . . . 0.0 109.244 -179.966 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 72.9 m-85 -155.95 160.76 40.38 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.558 1.161 . . . . 0.0 110.933 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -78.71 -8.7 58.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.543 1.152 . . . . 0.0 109.345 179.945 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 115' ' ' ARG . . . . . 0.538 ' CB ' ' OE1' ' A' ' 117' ' ' GLU . 15.0 mtp180 -152.54 155.76 38.03 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.512 1.133 . . . . 0.0 110.252 -179.948 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 116' ' ' GLN . . . . . 0.694 ' HB3' ' CE1' ' A' ' 104' ' ' PHE . 4.3 pt20 -68.53 -63.83 0.98 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.495 1.122 . . . . 0.0 110.372 179.958 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 117' ' ' GLU . . . . . 0.638 ' N ' ' OE1' ' A' ' 117' ' ' GLU . 0.0 OUTLIER -30.1 -38.21 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.59 1.181 . . . . 0.0 110.321 179.993 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 118' ' ' HIS . . . . . 0.559 ' N ' ' OE1' ' A' ' 117' ' ' GLU . 1.2 m-70 -55.87 -48.33 75.75 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.51 1.131 . . . . 0.0 109.611 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 119' ' ' LEU . . . . . 0.676 HD11 ' CD2' ' A' ' 123' ' ' TYR . 0.6 OUTLIER -58.74 -63.1 1.41 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.541 1.151 . . . . 0.0 109.303 179.968 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 1.1 tppm? -41.68 -62.68 0.84 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.542 1.151 . . . . 0.0 109.322 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 121' ' ' ARG . . . . . 0.46 ' O ' ' HB3' ' A' ' 124' ' ' ARG . 0.0 OUTLIER -53.01 -33.43 51.68 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.488 1.117 . . . . 0.0 110.3 -179.999 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 122' ' ' HIS . . . . . 0.454 ' O ' ' OG ' ' A' ' 125' ' ' SER . 21.8 t60 -70.45 -51.08 31.84 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.556 1.16 . . . . 0.0 109.654 179.958 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 123' ' ' TYR . . . . . 0.742 ' O ' ' N ' ' A' ' 126' ' ' HIS . 0.2 OUTLIER -37.29 -37.7 0.19 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.56 1.163 . . . . 0.0 110.996 179.967 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 124' ' ' ARG . . . . . 0.46 ' HB3' ' O ' ' A' ' 121' ' ' ARG . 0.0 OUTLIER -41.07 -37.23 0.81 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.585 1.178 . . . . 0.0 110.297 -179.967 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 125' ' ' SER . . . . . 0.454 ' OG ' ' O ' ' A' ' 122' ' ' HIS . 3.1 p -71.21 -0.15 9.19 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.545 1.153 . . . . 0.0 109.978 -179.942 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 126' ' ' HIS . . . . . 0.742 ' N ' ' O ' ' A' ' 123' ' ' TYR . 32.2 m-70 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.443 1.089 . . . . 0.0 109.571 179.956 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 103' ' ' SER . . . . . 0.652 ' O ' ' C ' ' A' ' 104' ' ' PHE . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.989 -0.374 . . . . 0.0 109.989 . . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 104' ' ' PHE . . . . . 0.652 ' C ' ' O ' ' A' ' 103' ' ' SER . 4.6 m-85 -9.79 121.34 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.483 1.115 . . . . 0.0 111.012 180.0 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 105' ' ' VAL . . . . . 0.501 ' CG2' ' O ' ' A' ' 103' ' ' SER . 13.8 t -131.45 120.82 46.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.487 1.117 . . . . 0.0 109.301 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 106' ' ' CYS . . . . . 0.748 ' O ' ' N ' ' A' ' 110' ' ' THR . 19.3 t -58.99 91.59 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.512 1.132 . . . . 0.0 108.316 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 1.4 pt-20 -46.7 -22.55 0.31 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.473 1.108 . . . . 0.0 110.306 -179.941 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 108' ' ' VAL . . . . . 0.594 HG11 ' CG ' ' A' ' 126' ' ' HIS . 78.4 t -68.56 -72.6 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.438 1.087 . . . . 0.0 109.291 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 109' ' ' CYS . . . . . 0.562 ' SG ' ' HG3' ' A' ' 111' ' ' ARG . 17.8 p -97.66 18.98 14.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.453 1.096 . . . . 0.0 108.323 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 110' ' ' THR . . . . . 0.748 ' N ' ' O ' ' A' ' 106' ' ' CYS . 38.8 p 38.07 57.17 1.61 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 0.0 110.425 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 111' ' ' ARG . . . . . 0.562 ' HG3' ' SG ' ' A' ' 109' ' ' CYS . 78.4 mtt180 -111.84 130.54 55.78 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 110.315 179.974 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 112' ' ' ALA . . . . . . . . . . . . . . . -98.06 155.18 17.24 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.566 1.166 . . . . 0.0 109.307 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 89.3 m-85 -145.86 157.63 43.9 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.454 1.096 . . . . 0.0 110.997 179.92 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -79.0 -3.11 43.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 109.307 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 1.1 mtt-85 -146.6 153.08 39.92 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.119 . . . . 0.0 110.282 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 116' ' ' GLN . . . . . 0.417 ' OE1' ' CD2' ' A' ' 104' ' ' PHE . 8.1 tt0 -74.85 -45.3 44.05 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.483 1.115 . . . . 0.0 110.276 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 117' ' ' GLU . . . . . 0.478 ' N ' ' OE1' ' A' ' 117' ' ' GLU . 0.8 OUTLIER -44.92 -45.62 10.5 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.405 1.065 . . . . 0.0 110.242 -179.977 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 118' ' ' HIS . . . . . . . . . . . . . 25.4 m170 -49.9 -48.17 51.71 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.505 1.128 . . . . 0.0 109.575 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 119' ' ' LEU . . . . . 0.607 ' C ' HD12 ' A' ' 119' ' ' LEU . 0.6 OUTLIER -59.15 -63.1 1.42 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.555 1.159 . . . . 0.0 109.277 -179.978 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -44.65 -65.86 0.47 Allowed 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.552 1.157 . . . . 0.0 109.317 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 121' ' ' ARG . . . . . 0.488 ' HD3' ' CZ ' ' A' ' 124' ' ' ARG . 0.1 OUTLIER -49.83 -35.3 22.55 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.11 . . . . 0.0 110.328 179.983 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 122' ' ' HIS . . . . . 0.439 ' O ' ' HD2' ' A' ' 124' ' ' ARG . 20.4 t60 -67.08 -52.78 37.85 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.553 1.158 . . . . 0.0 109.604 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 123' ' ' TYR . . . . . 0.663 ' O ' ' N ' ' A' ' 126' ' ' HIS . 0.2 OUTLIER -36.81 -34.22 0.07 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.521 1.138 . . . . 0.0 111.018 179.967 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 124' ' ' ARG . . . . . 0.504 ' CD ' ' N ' ' A' ' 125' ' ' SER . 0.0 OUTLIER -46.04 -28.69 1.24 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.415 1.072 . . . . 0.0 110.25 -179.975 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 125' ' ' SER . . . . . 0.504 ' N ' ' CD ' ' A' ' 124' ' ' ARG . 4.0 p -83.35 8.22 14.29 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.528 1.142 . . . . 0.0 109.949 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 126' ' ' HIS . . . . . 0.663 ' N ' ' O ' ' A' ' 123' ' ' TYR . 21.6 m-70 . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 0.0 109.599 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 110.027 -0.36 . . . . 0.0 110.027 . . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 104' ' ' PHE . . . . . 0.537 ' O ' ' HA ' ' A' ' 112' ' ' ALA . 59.4 m-85 -74.03 117.55 15.96 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.482 1.114 . . . . 0.0 111.046 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 105' ' ' VAL . . . . . 0.503 ' HA ' ' O ' ' A' ' 111' ' ' ARG . 2.4 t -121.15 133.38 67.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 109.267 -179.957 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 106' ' ' CYS . . . . . 0.657 ' O ' ' N ' ' A' ' 110' ' ' THR . 33.6 t -65.18 107.7 1.65 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.132 . . . . 0.0 108.236 -179.962 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 4.2 mp0 -58.24 -4.26 0.34 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.476 1.11 . . . . 0.0 110.272 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 108' ' ' VAL . . . . . 0.553 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 55.3 t -95.24 -69.25 0.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.465 1.103 . . . . 0.0 109.276 179.932 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 109' ' ' CYS . . . . . 0.498 ' O ' ' C ' ' A' ' 110' ' ' THR . 20.7 p -99.57 24.04 8.72 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.537 1.148 . . . . 0.0 108.315 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 110' ' ' THR . . . . . 0.657 ' N ' ' O ' ' A' ' 106' ' ' CYS . 29.3 p 30.91 56.48 0.22 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.45 1.094 . . . . 0.0 110.361 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 111' ' ' ARG . . . . . 0.503 ' O ' ' HA ' ' A' ' 105' ' ' VAL . 46.0 mtp180 -107.94 122.08 46.1 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.536 1.148 . . . . 0.0 110.29 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 112' ' ' ALA . . . . . 0.537 ' HA ' ' O ' ' A' ' 104' ' ' PHE . . . -89.33 140.66 29.27 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.494 1.121 . . . . 0.0 109.333 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 90.0 m-85 -128.9 167.73 16.97 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 110.937 -179.954 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -89.82 -17.02 28.93 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.456 1.098 . . . . 0.0 109.284 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 10.6 mmm180 -133.72 152.91 52.0 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.561 1.163 . . . . 0.0 110.363 179.928 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 116' ' ' GLN . . . . . 0.445 ' HG3' ' CE2' ' A' ' 104' ' ' PHE . 1.5 mp0 -69.27 -48.09 62.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.495 1.122 . . . . 0.0 110.296 -179.969 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 117' ' ' GLU . . . . . 0.437 ' N ' ' CD ' ' A' ' 117' ' ' GLU . 4.5 mm-40 -46.83 -44.23 19.17 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.544 1.152 . . . . 0.0 110.293 -179.963 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 118' ' ' HIS . . . . . . . . . . . . . 33.7 m170 -50.55 -48.32 57.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.586 1.179 . . . . 0.0 109.626 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 119' ' ' LEU . . . . . 0.577 ' C ' HD12 ' A' ' 119' ' ' LEU . 0.6 OUTLIER -64.4 -62.39 1.63 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.485 1.115 . . . . 0.0 109.281 -179.99 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -45.95 -62.41 1.33 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.108 . . . . 0.0 109.317 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 121' ' ' ARG . . . . . 0.497 ' O ' ' HB3' ' A' ' 124' ' ' ARG . 0.0 OUTLIER -51.92 -34.11 40.13 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.546 1.154 . . . . 0.0 110.273 179.977 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 122' ' ' HIS . . . . . 0.468 ' HB3' ' O ' ' A' ' 119' ' ' LEU . 19.1 t60 -66.32 -53.96 30.31 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.543 1.152 . . . . 0.0 109.621 -179.964 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 123' ' ' TYR . . . . . 0.656 ' O ' ' N ' ' A' ' 126' ' ' HIS . 0.2 OUTLIER -37.3 -36.38 0.14 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.502 1.126 . . . . 0.0 111.045 179.978 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 124' ' ' ARG . . . . . 0.56 ' C ' ' CD ' ' A' ' 124' ' ' ARG . 0.0 OUTLIER -45.53 -32.39 2.23 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.483 1.115 . . . . 0.0 110.311 179.972 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 125' ' ' SER . . . . . 0.425 ' N ' ' HG3' ' A' ' 124' ' ' ARG . 10.0 p -73.86 -8.97 58.08 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 110.012 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 126' ' ' HIS . . . . . 0.656 ' N ' ' O ' ' A' ' 123' ' ' TYR . 26.8 m-70 . . . . . 0 C--N 1.326 -0.435 0 O-C-N 124.504 1.127 . . . . 0.0 109.576 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 103' ' ' SER . . . . . 0.783 ' O ' HG23 ' A' ' 105' ' ' VAL . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 110.011 -0.366 . . . . 0.0 110.011 . . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 104' ' ' PHE . . . . . 0.588 ' CZ ' ' HG2' ' A' ' 116' ' ' GLN . 49.0 m-85 -49.98 129.43 20.51 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.409 1.068 . . . . 0.0 111.043 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 105' ' ' VAL . . . . . 0.783 HG23 ' O ' ' A' ' 103' ' ' SER . 3.4 t -135.76 124.0 37.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.53 0 O-C-N 124.488 1.118 . . . . 0.0 109.382 179.941 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 106' ' ' CYS . . . . . 0.771 ' O ' ' N ' ' A' ' 110' ' ' THR . 27.2 t -61.06 92.04 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.533 1.146 . . . . 0.0 108.279 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 13.7 pt-20 -45.02 -21.0 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.475 1.109 . . . . 0.0 110.281 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 108' ' ' VAL . . . . . 0.561 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 70.9 t -73.11 -70.78 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 109.277 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 109' ' ' CYS . . . . . 0.499 ' SG ' ' CG ' ' A' ' 111' ' ' ARG . 17.4 p -99.18 20.65 13.1 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.13 . . . . 0.0 108.307 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 110' ' ' THR . . . . . 0.771 ' N ' ' O ' ' A' ' 106' ' ' CYS . 42.2 p 35.91 56.06 0.97 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.457 1.098 . . . . 0.0 110.38 179.934 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 111' ' ' ARG . . . . . 0.499 ' CG ' ' SG ' ' A' ' 109' ' ' CYS . 6.3 mtp180 -108.8 123.68 49.42 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 110.293 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 112' ' ' ALA . . . . . 0.57 ' HA ' ' O ' ' A' ' 104' ' ' PHE . . . -93.24 140.4 29.58 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.509 1.131 . . . . 0.0 109.38 179.939 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 85.7 m-85 -130.27 164.15 25.21 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.585 1.178 . . . . 0.0 111.001 179.946 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -86.04 -14.43 44.44 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.512 1.133 . . . . 0.0 109.342 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 115' ' ' ARG . . . . . 0.59 ' CB ' ' OE1' ' A' ' 117' ' ' GLU . 20.8 mtt85 -134.49 156.56 48.4 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 110.296 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 116' ' ' GLN . . . . . 0.588 ' HG2' ' CZ ' ' A' ' 104' ' ' PHE . 0.5 OUTLIER -75.44 -56.76 4.39 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.444 1.09 . . . . 0.0 110.294 179.989 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 117' ' ' GLU . . . . . 0.76 ' N ' ' OE1' ' A' ' 117' ' ' GLU . 0.0 OUTLIER -38.66 -41.71 0.72 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.122 . . . . 0.0 110.271 -179.988 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 118' ' ' HIS . . . . . 0.484 ' N ' ' OE1' ' A' ' 117' ' ' GLU . 1.1 m-70 -54.4 -47.95 72.14 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.468 1.105 . . . . 0.0 109.633 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 119' ' ' LEU . . . . . 0.661 ' C ' HD12 ' A' ' 119' ' ' LEU . 0.4 OUTLIER -62.91 -62.08 1.96 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.129 . . . . 0.0 109.38 179.956 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 16.5 tptt -47.5 -61.04 2.12 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.532 1.145 . . . . 0.0 109.26 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 121' ' ' ARG . . . . . 0.558 ' O ' ' HD3' ' A' ' 124' ' ' ARG . 0.7 OUTLIER -53.58 -29.98 39.98 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.446 1.091 . . . . 0.0 110.316 -179.987 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 122' ' ' HIS . . . . . 0.518 ' O ' ' HD3' ' A' ' 124' ' ' ARG . 17.0 t60 -71.4 -49.82 38.18 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.569 1.168 . . . . 0.0 109.684 179.926 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 123' ' ' TYR . . . . . 0.632 ' O ' ' N ' ' A' ' 126' ' ' HIS . 0.2 OUTLIER -39.91 -26.2 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.385 1.053 . . . . 0.0 111.011 179.936 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 124' ' ' ARG . . . . . 0.558 ' HD3' ' O ' ' A' ' 121' ' ' ARG . 0.0 OUTLIER -46.96 -32.82 4.13 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.52 1.138 . . . . 0.0 110.345 -179.967 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 125' ' ' SER . . . . . 0.435 ' N ' ' HG2' ' A' ' 124' ' ' ARG . 11.1 p -83.48 10.28 9.28 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.535 1.147 . . . . 0.0 110.028 179.955 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 126' ' ' HIS . . . . . 0.632 ' N ' ' O ' ' A' ' 123' ' ' TYR . 14.8 m-70 . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.494 1.121 . . . . 0.0 109.594 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 1.3 ptm180 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 110.292 -0.262 . . . . 0.0 110.292 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 103' ' ' SER . . . . . 0.609 ' O ' HG23 ' A' ' 105' ' ' VAL . 0.6 OUTLIER -145.76 132.77 20.28 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.537 1.148 . . . . 0.0 110.013 -179.978 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 104' ' ' PHE . . . . . 0.571 ' C ' ' O ' ' A' ' 103' ' ' SER . 41.8 m-85 -22.21 136.97 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.465 1.103 . . . . 0.0 111.008 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 105' ' ' VAL . . . . . 0.609 HG23 ' O ' ' A' ' 103' ' ' SER . 11.3 t -142.06 122.34 11.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 0.0 109.301 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 106' ' ' CYS . . . . . 0.786 ' O ' ' N ' ' A' ' 110' ' ' THR . 22.2 t -59.67 98.39 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.109 . . . . 0.0 108.316 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 54.9 mm-40 -52.77 -10.28 0.16 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 110.3 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 108' ' ' VAL . . . . . 0.606 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 54.9 t -83.16 -71.59 0.4 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.48 1.113 . . . . 0.0 109.241 -179.946 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 109' ' ' CYS . . . . . 0.522 ' SG ' ' HB2' ' A' ' 111' ' ' ARG . 28.2 p -94.85 6.8 47.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 108.293 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 110' ' ' THR . . . . . 0.786 ' N ' ' O ' ' A' ' 106' ' ' CYS . 31.8 p 52.33 42.63 31.07 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.527 1.142 . . . . 0.0 110.38 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 111' ' ' ARG . . . . . 0.543 ' O ' ' HA ' ' A' ' 105' ' ' VAL . 41.9 mtt-85 -95.52 132.7 40.34 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.55 1.157 . . . . 0.0 110.305 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 112' ' ' ALA . . . . . 0.438 ' HA ' ' O ' ' A' ' 104' ' ' PHE . . . -101.54 139.48 37.13 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.509 1.131 . . . . 0.0 109.309 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 92.0 m-85 -131.5 158.05 41.92 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.11 . . . . 0.0 111.022 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -79.87 -19.72 47.62 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.509 1.13 . . . . 0.0 109.357 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -126.91 151.54 48.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.148 . . . . 0.0 110.308 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 116' ' ' GLN . . . . . 0.562 ' HG2' ' CZ ' ' A' ' 104' ' ' PHE . 1.0 OUTLIER -73.64 -45.86 50.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.449 1.093 . . . . 0.0 110.297 179.986 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 117' ' ' GLU . . . . . 0.432 ' N ' ' CD ' ' A' ' 117' ' ' GLU . 4.9 mm-40 -45.66 -44.98 13.75 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.453 1.095 . . . . 0.0 110.318 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 118' ' ' HIS . . . . . . . . . . . . . 28.7 m170 -51.82 -49.07 63.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 109.583 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 119' ' ' LEU . . . . . 0.716 ' C ' HD12 ' A' ' 119' ' ' LEU . 0.4 OUTLIER -60.5 -61.94 2.23 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 109.362 179.979 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 120' ' ' LYS . . . . . 0.434 ' O ' ' HB2' ' A' ' 123' ' ' TYR . 5.1 tptm -43.86 -66.05 0.43 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.455 1.097 . . . . 0.0 109.285 179.935 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 121' ' ' ARG . . . . . 0.449 ' O ' ' HB3' ' A' ' 124' ' ' ARG . 1.6 tpp180 -50.61 -37.99 43.34 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.493 1.121 . . . . 0.0 110.307 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 122' ' ' HIS . . . . . 0.492 ' HB3' ' O ' ' A' ' 119' ' ' LEU . 28.9 t60 -59.92 -43.62 94.78 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.522 1.139 . . . . 0.0 109.607 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 123' ' ' TYR . . . . . 0.588 ' O ' ' N ' ' A' ' 126' ' ' HIS . 0.2 OUTLIER -58.6 -43.44 89.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 110.996 179.96 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 124' ' ' ARG . . . . . 0.683 ' C ' ' CD ' ' A' ' 124' ' ' ARG . 0.0 OUTLIER -28.41 -43.09 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 1.113 . . . . 0.0 110.292 -179.959 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 125' ' ' SER . . . . . 0.596 ' N ' ' HG3' ' A' ' 124' ' ' ARG . 3.3 p -70.58 -53.22 16.89 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 110.011 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 126' ' ' HIS . . . . . 0.588 ' N ' ' O ' ' A' ' 123' ' ' TYR . 8.0 m-70 -41.76 -27.16 0.1 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.13 . . . . 0.0 109.607 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 127' ' ' THR . . . . . 0.731 HG23 ' H ' ' A' ' 129' ' ' GLU . 8.8 t -151.42 -132.55 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.516 1.135 . . . . 0.0 110.389 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 128' ' ' ASN . . . . . 0.695 ' N ' HG23 ' A' ' 127' ' ' THR . 1.9 m120 -162.68 32.92 0.1 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.125 . . . . 0.0 109.282 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 129' ' ' GLU . . . . . 0.731 ' H ' HG23 ' A' ' 127' ' ' THR . 11.1 mm-40 -94.18 115.93 28.26 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.498 1.123 . . . . 0.0 110.309 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 130' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.56 1.163 . . . . 0.0 109.28 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 12.7 ttt-85 . . . . . 0 N--CA 1.452 -0.364 0 N-CA-C 110.311 -0.255 . . . . 0.0 110.311 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 103' ' ' SER . . . . . 0.588 ' O ' ' C ' ' A' ' 104' ' ' PHE . 0.5 OUTLIER -59.78 125.1 22.31 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.445 1.091 . . . . 0.0 109.992 179.989 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 104' ' ' PHE . . . . . 0.588 ' C ' ' O ' ' A' ' 103' ' ' SER . 12.0 m-85 -19.37 131.46 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.467 1.105 . . . . 0.0 111.044 179.946 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 105' ' ' VAL . . . . . 0.519 ' CG2' ' O ' ' A' ' 103' ' ' SER . 7.1 t -135.75 118.67 22.67 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.418 0 O-C-N 124.537 1.148 . . . . 0.0 109.263 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 106' ' ' CYS . . . . . 0.81 ' O ' ' N ' ' A' ' 110' ' ' THR . 17.9 t -57.84 86.94 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.449 1.093 . . . . 0.0 108.268 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 107' ' ' GLU . . . . . 0.782 ' OE1' HG23 ' A' ' 108' ' ' VAL . 0.0 OUTLIER -44.58 -22.09 0.07 Allowed 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.451 1.094 . . . . 0.0 110.322 179.991 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 108' ' ' VAL . . . . . 0.782 HG23 ' OE1' ' A' ' 107' ' ' GLU . 55.0 t -66.09 -72.88 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.435 1.084 . . . . 0.0 109.285 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 109' ' ' CYS . . . . . 0.798 ' C ' HG23 ' A' ' 110' ' ' THR . 31.9 p -89.26 -15.97 32.3 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 0.0 108.33 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 110' ' ' THR . . . . . 0.81 ' N ' ' O ' ' A' ' 106' ' ' CYS . 2.4 p 76.36 39.75 0.26 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.498 1.123 . . . . 0.0 110.381 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 111' ' ' ARG . . . . . 0.502 ' HG3' ' SG ' ' A' ' 109' ' ' CYS . 7.1 mtp85 -97.67 132.85 42.94 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.545 1.153 . . . . 0.0 110.268 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 112' ' ' ALA . . . . . . . . . . . . . . . -103.58 147.95 26.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 0.0 109.319 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 93.0 m-85 -139.56 167.28 22.44 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.537 1.148 . . . . 0.0 111.019 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -86.94 -22.15 25.8 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.526 1.141 . . . . 0.0 109.311 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 115' ' ' ARG . . . . . 0.408 ' HD3' ' NE2' ' A' ' 118' ' ' HIS . 8.0 mtp85 -122.19 154.54 37.33 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.516 1.135 . . . . 0.0 110.326 -179.944 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 116' ' ' GLN . . . . . 0.542 ' HG2' ' CZ ' ' A' ' 104' ' ' PHE . 1.0 OUTLIER -75.66 -43.87 45.4 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.45 1.094 . . . . 0.0 110.286 -179.998 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 117' ' ' GLU . . . . . 0.456 ' N ' ' CD ' ' A' ' 117' ' ' GLU . 2.1 mm-40 -48.65 -40.25 27.21 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.126 . . . . 0.0 110.276 -179.923 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 118' ' ' HIS . . . . . 0.408 ' NE2' ' HD3' ' A' ' 115' ' ' ARG . 37.2 m170 -53.3 -47.93 68.8 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 109.524 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 119' ' ' LEU . . . . . 0.659 ' C ' HD12 ' A' ' 119' ' ' LEU . 0.5 OUTLIER -62.38 -63.46 1.23 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.543 1.152 . . . . 0.0 109.29 -179.966 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 120' ' ' LYS . . . . . 0.518 ' C ' ' CD ' ' A' ' 120' ' ' LYS . 0.0 OUTLIER -45.4 -60.61 2.06 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.509 1.131 . . . . 0.0 109.349 -179.953 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 121' ' ' ARG . . . . . 0.521 ' O ' ' CD ' ' A' ' 124' ' ' ARG . 3.2 tmt_? -54.04 -36.14 62.73 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.496 1.123 . . . . 0.0 110.294 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 122' ' ' HIS . . . . . 0.47 ' O ' ' HD2' ' A' ' 124' ' ' ARG . 19.8 t60 -64.86 -43.23 93.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.545 1.153 . . . . 0.0 109.585 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 123' ' ' TYR . . . . . 0.558 ' O ' ' N ' ' A' ' 125' ' ' SER . 0.2 OUTLIER -54.1 -32.97 56.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.44 1.088 . . . . 0.0 110.973 -179.923 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 124' ' ' ARG . . . . . 0.557 ' CD ' ' N ' ' A' ' 125' ' ' SER . 0.0 OUTLIER -36.1 -28.2 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.431 1.082 . . . . 0.0 110.225 -179.978 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 125' ' ' SER . . . . . 0.558 ' N ' ' O ' ' A' ' 123' ' ' TYR . 3.8 p -79.78 -54.14 6.13 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.563 1.164 . . . . 0.0 109.958 -179.939 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 126' ' ' HIS . . . . . 0.552 ' CG ' HG11 ' A' ' 108' ' ' VAL . 24.9 m-70 -53.57 -18.34 2.79 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.521 1.138 . . . . 0.0 109.596 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 127' ' ' THR . . . . . 0.779 HG23 ' N ' ' A' ' 128' ' ' ASN . 11.4 t -149.24 -140.87 0.1 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.455 1.097 . . . . 0.0 110.397 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 128' ' ' ASN . . . . . 0.779 ' N ' HG23 ' A' ' 127' ' ' THR . 0.4 OUTLIER -141.5 157.88 44.57 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.124 . . . . 0.0 109.331 179.997 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 129' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -54.78 137.04 45.67 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.5 1.125 . . . . 0.0 110.319 179.947 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 130' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.537 0 O-C-N 124.538 1.149 . . . . 0.0 109.334 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 102' ' ' ARG . . . . . 0.612 HH11 ' HG3' ' A' ' 102' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.363 0 N-CA-C 110.304 -0.258 . . . . 0.0 110.304 . . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 103' ' ' SER . . . . . 0.858 ' O ' HG23 ' A' ' 105' ' ' VAL . 1.5 m -109.59 131.57 54.94 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 110.015 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 104' ' ' PHE . . . . . 0.538 ' CZ ' ' HG2' ' A' ' 116' ' ' GLN . 9.2 m-85 -35.7 132.48 0.46 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.554 1.159 . . . . 0.0 111.035 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 105' ' ' VAL . . . . . 0.858 HG23 ' O ' ' A' ' 103' ' ' SER . 12.3 t -139.24 113.41 7.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.533 1.146 . . . . 0.0 109.318 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 106' ' ' CYS . . . . . 0.794 ' O ' ' N ' ' A' ' 110' ' ' THR . 42.3 t -51.15 96.95 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.539 1.149 . . . . 0.0 108.292 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 107' ' ' GLU . . . . . 0.4 ' N ' ' O ' ' A' ' 105' ' ' VAL . 5.9 pt-20 -55.63 -19.72 11.4 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.424 1.077 . . . . 0.0 110.313 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 108' ' ' VAL . . . . . 0.723 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 36.9 t -67.57 -67.05 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.565 1.165 . . . . 0.0 109.303 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 109' ' ' CYS . . . . . 1.051 ' O ' ' OG1' ' A' ' 110' ' ' THR . 22.9 p -93.76 -33.88 13.43 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.472 1.108 . . . . 0.0 108.26 -179.93 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 110' ' ' THR . . . . . 1.051 ' OG1' ' O ' ' A' ' 109' ' ' CYS . 33.0 p 95.28 36.79 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.49 1.119 . . . . 0.0 110.405 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 111' ' ' ARG . . . . . 0.471 ' HG3' ' SG ' ' A' ' 109' ' ' CYS . 78.2 mtt180 -97.5 125.06 41.97 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.419 1.074 . . . . 0.0 110.332 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 112' ' ' ALA . . . . . . . . . . . . . . . -93.46 153.3 18.55 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.493 1.121 . . . . 0.0 109.303 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 92.0 m-85 -144.06 171.44 14.26 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.449 1.093 . . . . 0.0 111.003 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -88.08 -37.44 16.25 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.482 1.113 . . . . 0.0 109.273 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 5.6 mtp180 -107.96 154.73 21.2 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.563 1.164 . . . . 0.0 110.283 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 116' ' ' GLN . . . . . 0.538 ' HG2' ' CZ ' ' A' ' 104' ' ' PHE . 0.0 OUTLIER -74.74 -36.67 62.63 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.457 1.098 . . . . 0.0 110.293 -179.952 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 117' ' ' GLU . . . . . 0.488 ' N ' ' CD ' ' A' ' 117' ' ' GLU . 3.2 mm-40 -54.54 -38.81 67.04 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.472 1.108 . . . . 0.0 110.327 179.951 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 118' ' ' HIS . . . . . 0.452 ' O ' ' CB ' ' A' ' 122' ' ' HIS . 2.0 m-70 -53.49 -48.31 69.04 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.516 1.135 . . . . 0.0 109.612 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 119' ' ' LEU . . . . . 0.715 ' C ' HD12 ' A' ' 119' ' ' LEU . 0.3 OUTLIER -62.24 -62.32 1.85 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.531 1.144 . . . . 0.0 109.223 -179.986 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 120' ' ' LYS . . . . . 0.405 ' O ' ' HB2' ' A' ' 123' ' ' TYR . 6.2 tptt -46.69 -68.88 0.15 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.482 1.114 . . . . 0.0 109.287 -179.939 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 121' ' ' ARG . . . . . 0.539 ' O ' ' NE ' ' A' ' 124' ' ' ARG . 11.1 tpp180 -47.01 -34.46 5.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.5 1.125 . . . . 0.0 110.333 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 122' ' ' HIS . . . . . 0.482 ' HB3' ' O ' ' A' ' 119' ' ' LEU . 24.0 t60 -65.99 -52.44 49.41 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.53 1.144 . . . . 0.0 109.562 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 123' ' ' TYR . . . . . 0.68 ' O ' ' N ' ' A' ' 126' ' ' HIS . 0.2 OUTLIER -41.39 -39.53 1.49 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.387 1.054 . . . . 0.0 110.99 179.972 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 124' ' ' ARG . . . . . 0.547 ' O ' ' O ' ' A' ' 127' ' ' THR . 0.0 OUTLIER -32.25 -40.96 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.47 1.106 . . . . 0.0 110.26 -179.956 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 125' ' ' SER . . . . . 0.503 ' N ' ' HG2' ' A' ' 124' ' ' ARG . 3.1 p -66.21 -44.28 84.34 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 110.004 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 126' ' ' HIS . . . . . 0.68 ' N ' ' O ' ' A' ' 123' ' ' TYR . 31.5 m-70 -65.59 -8.59 20.89 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.51 1.131 . . . . 0.0 109.63 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 127' ' ' THR . . . . . 0.547 ' O ' ' O ' ' A' ' 124' ' ' ARG . 33.8 p -128.02 108.5 10.72 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.558 1.161 . . . . 0.0 110.413 179.904 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 128' ' ' ASN . . . . . 0.443 ' OD1' ' N ' ' A' ' 128' ' ' ASN . 0.5 OUTLIER -49.12 -27.62 3.61 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 109.298 179.942 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 129' ' ' GLU . . . . . . . . . . . . . 19.1 mp0 -75.76 98.91 4.24 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.485 1.115 . . . . 0.0 110.29 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 130' ' ' LYS . . . . . . . . . . . . . 3.0 tmtm? . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.553 1.158 . . . . 0.0 109.261 -179.975 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 110.307 -0.257 . . . . 0.0 110.307 . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 103' ' ' SER . . . . . 0.584 ' O ' ' C ' ' A' ' 104' ' ' PHE . 0.5 OUTLIER -119.55 134.97 54.99 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.485 1.115 . . . . 0.0 110.02 -179.989 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 104' ' ' PHE . . . . . 0.584 ' C ' ' O ' ' A' ' 103' ' ' SER . 44.7 m-85 -20.82 136.28 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.476 1.11 . . . . 0.0 111.044 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 105' ' ' VAL . . . . . 0.561 ' CG2' ' O ' ' A' ' 103' ' ' SER . 4.1 t -141.73 126.71 17.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 109.247 -179.942 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 106' ' ' CYS . . . . . 0.736 ' O ' ' N ' ' A' ' 110' ' ' THR . 30.8 t -57.14 105.09 0.19 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.53 1.144 . . . . 0.0 108.321 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 3.6 mp0 -59.01 -5.19 0.59 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.544 1.152 . . . . 0.0 110.252 -179.936 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 108' ' ' VAL . . . . . 0.605 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 41.7 t -90.88 -70.4 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.468 1.105 . . . . 0.0 109.261 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 109' ' ' CYS . . . . . 0.835 ' O ' ' OG1' ' A' ' 110' ' ' THR . 30.2 p -88.22 -24.0 23.39 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.539 1.149 . . . . 0.0 108.265 -179.947 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 110' ' ' THR . . . . . 0.835 ' OG1' ' O ' ' A' ' 109' ' ' CYS . 7.7 p 85.01 28.94 0.06 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.115 . . . . 0.0 110.361 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 111' ' ' ARG . . . . . 0.467 ' O ' ' HA ' ' A' ' 105' ' ' VAL . 14.2 mtt180 -84.8 131.22 34.56 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.439 1.087 . . . . 0.0 110.25 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 112' ' ' ALA . . . . . 0.471 ' HA ' ' O ' ' A' ' 104' ' ' PHE . . . -98.86 141.7 31.31 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.53 1.143 . . . . 0.0 109.277 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 97.9 m-85 -132.02 157.88 42.97 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.471 1.107 . . . . 0.0 111.006 179.963 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -77.19 -20.68 55.07 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.577 1.173 . . . . 0.0 109.349 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 115' ' ' ARG . . . . . 0.571 ' HD3' ' CE1' ' A' ' 118' ' ' HIS . 0.0 OUTLIER -128.23 151.47 49.23 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.52 1.137 . . . . 0.0 110.254 179.989 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 116' ' ' GLN . . . . . 0.574 ' HG3' ' CE2' ' A' ' 104' ' ' PHE . 1.1 mp0 -71.54 -46.02 60.7 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.453 1.096 . . . . 0.0 110.267 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 117' ' ' GLU . . . . . 0.411 ' OE2' ' OE1' ' A' ' 116' ' ' GLN . 7.3 mm-40 -44.66 -46.33 10.16 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.495 1.122 . . . . 0.0 110.283 -179.95 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 118' ' ' HIS . . . . . 0.571 ' CE1' ' HD3' ' A' ' 115' ' ' ARG . 20.7 m170 -50.84 -49.88 57.89 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.529 1.143 . . . . 0.0 109.578 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 119' ' ' LEU . . . . . 0.642 ' C ' HD12 ' A' ' 119' ' ' LEU . 0.5 OUTLIER -59.02 -62.38 1.93 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.523 1.14 . . . . 0.0 109.273 -179.951 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 1.2 mptt -46.11 -62.52 1.3 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.545 1.153 . . . . 0.0 109.334 179.934 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 121' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -51.44 -36.63 44.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.583 1.177 . . . . 0.0 110.338 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 122' ' ' HIS . . . . . 0.435 ' HB3' ' O ' ' A' ' 119' ' ' LEU . 21.7 t60 -63.83 -54.71 30.72 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.569 1.168 . . . . 0.0 109.611 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 123' ' ' TYR . . . . . 0.728 ' O ' ' N ' ' A' ' 126' ' ' HIS . 0.2 OUTLIER -35.93 -43.4 0.32 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.489 1.118 . . . . 0.0 110.952 -179.945 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 124' ' ' ARG . . . . . 0.505 ' HG2' ' N ' ' A' ' 125' ' ' SER . 0.0 OUTLIER -39.21 -28.39 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 0.0 110.312 179.991 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 125' ' ' SER . . . . . 0.505 ' N ' ' HG2' ' A' ' 124' ' ' ARG . 20.5 p -88.19 20.77 3.06 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.114 . . . . 0.0 110.005 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 126' ' ' HIS . . . . . 0.728 ' N ' ' O ' ' A' ' 123' ' ' TYR . 12.1 m-70 -126.13 0.34 7.16 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.117 . . . . 0.0 109.674 179.918 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 127' ' ' THR . . . . . . . . . . . . . 10.5 p -137.01 105.09 5.65 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.514 1.134 . . . . 0.0 110.425 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 128' ' ' ASN . . . . . 0.437 ' OD1' ' N ' ' A' ' 128' ' ' ASN . 0.2 OUTLIER -96.61 -22.86 16.79 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.51 1.131 . . . . 0.0 109.323 -179.99 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 129' ' ' GLU . . . . . . . . . . . . . 15.2 mm-40 -42.55 128.61 4.0 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.54 1.15 . . . . 0.0 110.272 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 130' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.523 1.139 . . . . 0.0 109.331 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 110.349 -0.241 . . . . 0.0 110.349 . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 103' ' ' SER . . . . . 0.575 ' O ' HG23 ' A' ' 105' ' ' VAL . 0.4 OUTLIER -174.97 146.76 0.91 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.463 1.102 . . . . 0.0 110.008 179.96 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 104' ' ' PHE . . . . . 0.64 ' CZ ' ' CD ' ' A' ' 116' ' ' GLN . 61.2 m-85 -63.69 123.02 17.79 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.507 1.129 . . . . 0.0 111.0 179.951 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 105' ' ' VAL . . . . . 0.575 HG23 ' O ' ' A' ' 103' ' ' SER . 2.6 t -127.52 126.85 68.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.477 1.11 . . . . 0.0 109.307 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 106' ' ' CYS . . . . . 0.866 ' O ' ' N ' ' A' ' 110' ' ' THR . 38.5 t -59.59 94.29 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.468 1.105 . . . . 0.0 108.272 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 7.3 pt-20 -46.62 -18.47 0.06 Allowed 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.517 1.135 . . . . 0.0 110.257 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 108' ' ' VAL . . . . . 0.653 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 50.8 t -75.48 -71.83 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.551 1.157 . . . . 0.0 109.211 -179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 109' ' ' CYS . . . . . 0.82 ' C ' HG23 ' A' ' 110' ' ' THR . 30.7 p -88.39 -22.64 23.66 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.143 . . . . 0.0 108.352 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 110' ' ' THR . . . . . 0.866 ' N ' ' O ' ' A' ' 106' ' ' CYS . 5.1 p 82.69 33.29 0.08 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.129 . . . . 0.0 110.407 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 111' ' ' ARG . . . . . 0.445 ' H ' ' HB3' ' A' ' 106' ' ' CYS . 45.7 mtt-85 -89.08 125.36 34.99 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.132 . . . . 0.0 110.303 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 112' ' ' ALA . . . . . 0.546 ' HA ' ' O ' ' A' ' 104' ' ' PHE . . . -93.17 140.49 29.46 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.556 1.16 . . . . 0.0 109.276 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 97.5 m-85 -131.02 166.63 20.59 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.548 1.155 . . . . 0.0 111.023 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -89.3 -15.53 33.26 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.521 1.138 . . . . 0.0 109.375 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 7.4 mmt85 -135.63 151.95 50.75 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.55 1.156 . . . . 0.0 110.295 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 116' ' ' GLN . . . . . 0.64 ' CD ' ' CZ ' ' A' ' 104' ' ' PHE . 3.6 mm-40 -68.65 -46.53 68.93 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 110.358 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 117' ' ' GLU . . . . . 0.429 ' N ' ' CD ' ' A' ' 117' ' ' GLU . 5.0 mm-40 -44.47 -45.28 9.08 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.491 1.119 . . . . 0.0 110.311 179.95 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 118' ' ' HIS . . . . . . . . . . . . . 29.6 m170 -53.67 -44.54 69.77 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 109.653 179.939 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 119' ' ' LEU . . . . . 0.639 ' C ' HD12 ' A' ' 119' ' ' LEU . 0.5 OUTLIER -67.89 -62.73 1.27 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.571 1.169 . . . . 0.0 109.342 -179.993 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -46.8 -56.85 5.57 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.52 1.138 . . . . 0.0 109.249 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 121' ' ' ARG . . . . . 0.652 ' O ' ' HB3' ' A' ' 124' ' ' ARG . 0.0 OUTLIER -57.34 -36.25 70.93 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.429 1.081 . . . . 0.0 110.309 -179.971 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 122' ' ' HIS . . . . . 0.438 ' C ' ' N ' ' A' ' 124' ' ' ARG . 17.4 t60 -64.06 -46.46 84.26 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.452 1.095 . . . . 0.0 109.551 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 123' ' ' TYR . . . . . 0.515 ' C ' ' H ' ' A' ' 125' ' ' SER . 0.2 OUTLIER -45.88 -20.88 0.1 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.516 1.135 . . . . 0.0 111.016 179.968 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 124' ' ' ARG . . . . . 0.652 ' HB3' ' O ' ' A' ' 121' ' ' ARG . 0.0 OUTLIER -54.83 -6.79 0.13 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.525 1.14 . . . . 0.0 110.279 -179.954 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 125' ' ' SER . . . . . 0.588 ' HB2' ' O ' ' A' ' 130' ' ' LYS . 60.7 p -113.43 17.07 18.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.442 1.089 . . . . 0.0 110.065 179.931 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 126' ' ' HIS . . . . . 0.463 ' CG ' HG11 ' A' ' 108' ' ' VAL . 14.0 m-70 -124.79 -3.49 7.71 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.537 1.148 . . . . 0.0 109.587 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 127' ' ' THR . . . . . 0.765 HG23 ' N ' ' A' ' 128' ' ' ASN . 13.6 t -140.33 -140.13 0.13 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 110.355 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 128' ' ' ASN . . . . . 0.765 ' N ' HG23 ' A' ' 127' ' ' THR . 0.0 OUTLIER -26.89 -76.49 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.516 1.135 . . . . 0.0 109.305 -179.957 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 129' ' ' GLU . . . . . 0.495 ' CB ' ' O ' ' A' ' 124' ' ' ARG . 22.0 mm-40 -66.92 152.4 45.77 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.537 1.148 . . . . 0.0 110.242 -179.934 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 130' ' ' LYS . . . . . 0.588 ' O ' ' HB2' ' A' ' 125' ' ' SER . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.483 1.114 . . . . 0.0 109.321 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.338 0 N-CA-C 110.297 -0.26 . . . . 0.0 110.297 . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 103' ' ' SER . . . . . 0.619 ' O ' ' C ' ' A' ' 104' ' ' PHE . 0.6 OUTLIER -162.13 132.14 4.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 0.0 110.016 179.995 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 104' ' ' PHE . . . . . 0.619 ' C ' ' O ' ' A' ' 103' ' ' SER . 6.3 m-85 -16.15 134.53 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.47 1.106 . . . . 0.0 110.985 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 105' ' ' VAL . . . . . 0.64 ' HA ' ' O ' ' A' ' 111' ' ' ARG . 4.0 t -142.42 122.39 10.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.331 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 106' ' ' CYS . . . . . 0.832 ' O ' ' N ' ' A' ' 110' ' ' THR . 33.9 t -59.82 95.07 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.557 1.16 . . . . 0.0 108.34 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 3.8 mp0 -46.47 -17.32 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.479 1.112 . . . . 0.0 110.254 -179.911 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 108' ' ' VAL . . . . . 0.598 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 57.4 t -78.35 -73.01 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.524 1.14 . . . . 0.0 109.296 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 109' ' ' CYS . . . . . 0.6 ' SG ' ' CD ' ' A' ' 111' ' ' ARG . 23.8 p -92.43 8.16 39.84 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.602 1.189 . . . . 0.0 108.286 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 110' ' ' THR . . . . . 0.832 ' N ' ' O ' ' A' ' 106' ' ' CYS . 31.0 p 49.83 38.98 17.12 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.518 1.137 . . . . 0.0 110.383 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 111' ' ' ARG . . . . . 0.64 ' O ' ' HA ' ' A' ' 105' ' ' VAL . 1.1 mtt-85 -90.1 131.78 35.77 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.114 . . . . 0.0 110.276 -179.952 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 112' ' ' ALA . . . . . 0.562 ' HA ' ' O ' ' A' ' 104' ' ' PHE . . . -101.72 140.38 36.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.469 1.105 . . . . 0.0 109.36 179.952 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 96.6 m-85 -130.39 166.16 21.05 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.13 . . . . 0.0 110.984 -179.953 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -84.99 -16.32 41.26 Favored 'General case' 0 C--N 1.327 -0.408 0 O-C-N 124.444 1.09 . . . . 0.0 109.306 -179.958 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -132.24 152.51 51.3 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.433 1.083 . . . . 0.0 110.311 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 116' ' ' GLN . . . . . . . . . . . . . 21.5 tm0? -73.93 -46.3 45.1 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.508 1.13 . . . . 0.0 110.274 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 117' ' ' GLU . . . . . 0.433 ' N ' ' CD ' ' A' ' 117' ' ' GLU . 4.4 mm-40 -47.22 -44.66 22.76 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.11 . . . . 0.0 110.279 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 118' ' ' HIS . . . . . . . . . . . . . 31.1 m170 -50.61 -48.54 57.83 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.475 1.109 . . . . 0.0 109.561 -179.944 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 119' ' ' LEU . . . . . 0.601 ' C ' HD12 ' A' ' 119' ' ' LEU . 0.5 OUTLIER -60.84 -62.48 1.83 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.437 1.086 . . . . 0.0 109.319 -179.975 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 120' ' ' LYS . . . . . 0.502 ' O ' ' HB2' ' A' ' 123' ' ' TYR . 8.4 ttmm -39.73 -67.04 0.25 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.502 1.126 . . . . 0.0 109.356 179.944 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 121' ' ' ARG . . . . . 0.43 ' O ' ' HB3' ' A' ' 124' ' ' ARG . 0.1 OUTLIER -48.17 -47.05 35.3 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.134 . . . . 0.0 110.339 179.963 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 122' ' ' HIS . . . . . . . . . . . . . 25.3 t60 -53.39 -48.91 68.23 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.535 1.147 . . . . 0.0 109.609 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 123' ' ' TYR . . . . . 0.592 ' C ' ' H ' ' A' ' 125' ' ' SER . 0.1 OUTLIER -46.91 -41.55 16.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.505 1.128 . . . . 0.0 111.029 179.99 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 124' ' ' ARG . . . . . 0.575 ' O ' ' CD ' ' A' ' 124' ' ' ARG . 0.0 OUTLIER -50.99 -6.91 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.515 1.134 . . . . 0.0 110.325 -179.993 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 125' ' ' SER . . . . . 0.592 ' H ' ' C ' ' A' ' 123' ' ' TYR . 60.0 p -108.44 19.64 19.57 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.42 1.075 . . . . 0.0 109.965 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 126' ' ' HIS . . . . . 0.523 ' N ' ' O ' ' A' ' 123' ' ' TYR . 10.5 m-70 -119.5 -20.61 7.72 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.493 1.12 . . . . 0.0 109.613 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 127' ' ' THR . . . . . 0.855 HG23 ' N ' ' A' ' 128' ' ' ASN . 9.3 t -146.25 -137.57 0.09 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.116 . . . . 0.0 110.435 -179.943 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 128' ' ' ASN . . . . . 0.855 ' N ' HG23 ' A' ' 127' ' ' THR . 2.2 t30 177.44 76.67 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.509 1.13 . . . . 0.0 109.298 179.928 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 129' ' ' GLU . . . . . . . . . . . . . 1.5 mm-40 -114.78 129.15 56.65 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.546 1.154 . . . . 0.0 110.317 179.957 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 130' ' ' LYS . . . . . . . . . . . . . 1.5 mtpm? . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.464 1.102 . . . . 0.0 109.282 -179.981 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 2.7 ptp180 . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 110.336 -0.246 . . . . 0.0 110.336 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 103' ' ' SER . . . . . 0.824 ' O ' HG23 ' A' ' 105' ' ' VAL . 0.4 OUTLIER -53.68 119.23 4.66 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.417 1.073 . . . . 0.0 109.985 -179.97 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 104' ' ' PHE . . . . . 0.694 ' CE1' ' HB3' ' A' ' 116' ' ' GLN . 2.9 m-85 -15.46 120.6 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.531 1.144 . . . . 0.0 111.066 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 105' ' ' VAL . . . . . 0.824 HG23 ' O ' ' A' ' 103' ' ' SER . 93.4 t -129.87 130.26 66.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 0.0 109.312 -179.942 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 106' ' ' CYS . . . . . 0.707 ' O ' ' N ' ' A' ' 110' ' ' THR . 33.4 t -68.84 85.19 0.32 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.137 . . . . 0.0 108.295 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 25.0 mm-40 -42.08 -26.9 0.11 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.474 1.109 . . . . 0.0 110.243 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 108' ' ' VAL . . . . . 0.635 HG11 ' CG ' ' A' ' 126' ' ' HIS . 70.2 t -62.96 -67.96 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.529 1.143 . . . . 0.0 109.273 -179.903 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 109' ' ' CYS . . . . . 0.501 ' SG ' ' HG3' ' A' ' 111' ' ' ARG . 13.4 p -106.01 26.47 9.65 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.121 . . . . 0.0 108.311 179.947 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 110' ' ' THR . . . . . 0.707 ' N ' ' O ' ' A' ' 106' ' ' CYS . 43.9 p 32.79 60.8 0.39 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 110.496 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 111' ' ' ARG . . . . . 0.501 ' HG3' ' SG ' ' A' ' 109' ' ' CYS . 1.6 mtt-85 -114.74 129.59 56.71 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.498 1.124 . . . . 0.0 110.286 -179.926 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 112' ' ' ALA . . . . . . . . . . . . . . . -93.17 169.29 10.51 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.557 1.161 . . . . 0.0 109.244 -179.966 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 72.9 m-85 -155.95 160.76 40.38 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.558 1.161 . . . . 0.0 110.933 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -78.71 -8.7 58.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.543 1.152 . . . . 0.0 109.345 179.945 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 115' ' ' ARG . . . . . 0.538 ' CB ' ' OE1' ' A' ' 117' ' ' GLU . 15.0 mtp180 -152.54 155.76 38.03 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.512 1.133 . . . . 0.0 110.252 -179.948 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 116' ' ' GLN . . . . . 0.694 ' HB3' ' CE1' ' A' ' 104' ' ' PHE . 4.3 pt20 -68.53 -63.83 0.98 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.495 1.122 . . . . 0.0 110.372 179.958 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 117' ' ' GLU . . . . . 0.638 ' N ' ' OE1' ' A' ' 117' ' ' GLU . 0.0 OUTLIER -30.1 -38.21 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.59 1.181 . . . . 0.0 110.321 179.993 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 118' ' ' HIS . . . . . 0.559 ' N ' ' OE1' ' A' ' 117' ' ' GLU . 1.2 m-70 -55.87 -48.33 75.75 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.51 1.131 . . . . 0.0 109.611 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 119' ' ' LEU . . . . . 0.676 HD11 ' CD2' ' A' ' 123' ' ' TYR . 0.6 OUTLIER -58.74 -63.1 1.41 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.541 1.151 . . . . 0.0 109.303 179.968 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 1.1 tppm? -41.68 -62.68 0.84 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.542 1.151 . . . . 0.0 109.322 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 121' ' ' ARG . . . . . 0.46 ' O ' ' HB3' ' A' ' 124' ' ' ARG . 0.0 OUTLIER -53.01 -33.43 51.68 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.488 1.117 . . . . 0.0 110.3 -179.999 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 122' ' ' HIS . . . . . 0.454 ' O ' ' OG ' ' A' ' 125' ' ' SER . 21.8 t60 -70.45 -51.08 31.84 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.556 1.16 . . . . 0.0 109.654 179.958 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 123' ' ' TYR . . . . . 0.742 ' O ' ' N ' ' A' ' 126' ' ' HIS . 0.2 OUTLIER -37.29 -37.7 0.19 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.56 1.163 . . . . 0.0 110.996 179.967 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 124' ' ' ARG . . . . . 0.46 ' HB3' ' O ' ' A' ' 121' ' ' ARG . 0.0 OUTLIER -41.07 -37.23 0.81 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.585 1.178 . . . . 0.0 110.297 -179.967 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 125' ' ' SER . . . . . 0.454 ' OG ' ' O ' ' A' ' 122' ' ' HIS . 3.1 p -71.21 -0.15 9.19 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.545 1.153 . . . . 0.0 109.978 -179.942 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 126' ' ' HIS . . . . . 0.742 ' N ' ' O ' ' A' ' 123' ' ' TYR . 32.2 m-70 -114.76 -7.72 12.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.443 1.089 . . . . 0.0 109.571 179.956 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 127' ' ' THR . . . . . . . . . . . . . 32.4 p -131.23 107.24 8.85 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.426 1.079 . . . . 0.0 110.353 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 128' ' ' ASN . . . . . . . . . . . . . 27.3 t-20 -179.35 -65.95 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.505 1.128 . . . . 0.0 109.3 179.947 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 129' ' ' GLU . . . . . . . . . . . . . 2.1 mm-40 -81.35 126.49 31.65 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.485 1.116 . . . . 0.0 110.317 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 130' ' ' LYS . . . . . . . . . . . . . 1.2 mtmt . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.561 1.163 . . . . 0.0 109.303 179.958 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 20.2 ttp180 . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 110.315 -0.254 . . . . 0.0 110.315 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 103' ' ' SER . . . . . 0.652 ' O ' ' C ' ' A' ' 104' ' ' PHE . 0.6 OUTLIER -46.75 123.02 4.67 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.446 1.091 . . . . 0.0 109.989 -179.923 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 104' ' ' PHE . . . . . 0.652 ' C ' ' O ' ' A' ' 103' ' ' SER . 4.6 m-85 -9.79 121.34 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.483 1.115 . . . . 0.0 111.012 180.0 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 105' ' ' VAL . . . . . 0.501 ' CG2' ' O ' ' A' ' 103' ' ' SER . 13.8 t -131.45 120.82 46.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.487 1.117 . . . . 0.0 109.301 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 106' ' ' CYS . . . . . 0.748 ' O ' ' N ' ' A' ' 110' ' ' THR . 19.3 t -58.99 91.59 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.512 1.132 . . . . 0.0 108.316 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 1.4 pt-20 -46.7 -22.55 0.31 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.473 1.108 . . . . 0.0 110.306 -179.941 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 108' ' ' VAL . . . . . 0.594 HG11 ' CG ' ' A' ' 126' ' ' HIS . 78.4 t -68.56 -72.6 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.438 1.087 . . . . 0.0 109.291 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 109' ' ' CYS . . . . . 0.562 ' SG ' ' HG3' ' A' ' 111' ' ' ARG . 17.8 p -97.66 18.98 14.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.453 1.096 . . . . 0.0 108.323 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 110' ' ' THR . . . . . 0.748 ' N ' ' O ' ' A' ' 106' ' ' CYS . 38.8 p 38.07 57.17 1.61 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 0.0 110.425 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 111' ' ' ARG . . . . . 0.562 ' HG3' ' SG ' ' A' ' 109' ' ' CYS . 78.4 mtt180 -111.84 130.54 55.78 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 110.315 179.974 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 112' ' ' ALA . . . . . . . . . . . . . . . -98.06 155.18 17.24 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.566 1.166 . . . . 0.0 109.307 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 89.3 m-85 -145.86 157.63 43.9 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.454 1.096 . . . . 0.0 110.997 179.92 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -79.0 -3.11 43.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 109.307 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 1.1 mtt-85 -146.6 153.08 39.92 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.119 . . . . 0.0 110.282 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 116' ' ' GLN . . . . . 0.417 ' OE1' ' CD2' ' A' ' 104' ' ' PHE . 8.1 tt0 -74.85 -45.3 44.05 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.483 1.115 . . . . 0.0 110.276 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 117' ' ' GLU . . . . . 0.478 ' N ' ' OE1' ' A' ' 117' ' ' GLU . 0.8 OUTLIER -44.92 -45.62 10.5 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.405 1.065 . . . . 0.0 110.242 -179.977 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 118' ' ' HIS . . . . . . . . . . . . . 25.4 m170 -49.9 -48.17 51.71 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.505 1.128 . . . . 0.0 109.575 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 119' ' ' LEU . . . . . 0.607 ' C ' HD12 ' A' ' 119' ' ' LEU . 0.6 OUTLIER -59.15 -63.1 1.42 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.555 1.159 . . . . 0.0 109.277 -179.978 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -44.65 -65.86 0.47 Allowed 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.552 1.157 . . . . 0.0 109.317 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 121' ' ' ARG . . . . . 0.488 ' HD3' ' CZ ' ' A' ' 124' ' ' ARG . 0.1 OUTLIER -49.83 -35.3 22.55 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.11 . . . . 0.0 110.328 179.983 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 122' ' ' HIS . . . . . 0.439 ' O ' ' HD2' ' A' ' 124' ' ' ARG . 20.4 t60 -67.08 -52.78 37.85 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.553 1.158 . . . . 0.0 109.604 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 123' ' ' TYR . . . . . 0.663 ' O ' ' N ' ' A' ' 126' ' ' HIS . 0.2 OUTLIER -36.81 -34.22 0.07 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.521 1.138 . . . . 0.0 111.018 179.967 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 124' ' ' ARG . . . . . 0.504 ' CD ' ' N ' ' A' ' 125' ' ' SER . 0.0 OUTLIER -46.04 -28.69 1.24 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.415 1.072 . . . . 0.0 110.25 -179.975 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 125' ' ' SER . . . . . 0.504 ' N ' ' CD ' ' A' ' 124' ' ' ARG . 4.0 p -83.35 8.22 14.29 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.528 1.142 . . . . 0.0 109.949 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 126' ' ' HIS . . . . . 0.663 ' N ' ' O ' ' A' ' 123' ' ' TYR . 21.6 m-70 -118.63 -12.76 9.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 0.0 109.599 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 127' ' ' THR . . . . . 0.698 HG23 ' N ' ' A' ' 128' ' ' ASN . 12.2 t -161.41 -136.63 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.457 1.098 . . . . 0.0 110.454 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 128' ' ' ASN . . . . . 0.698 ' N ' HG23 ' A' ' 127' ' ' THR . 18.8 m-20 -36.21 112.02 0.16 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.119 . . . . 0.0 109.257 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 129' ' ' GLU . . . . . . . . . . . . . 2.5 mm-40 -87.5 105.88 17.61 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.467 1.104 . . . . 0.0 110.313 179.954 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 130' ' ' LYS . . . . . . . . . . . . . 1.8 pttp . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.138 . . . . 0.0 109.326 179.945 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 110.297 -0.26 . . . . 0.0 110.297 . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -139.31 151.35 46.34 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.445 1.091 . . . . 0.0 110.027 179.962 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 104' ' ' PHE . . . . . 0.537 ' O ' ' HA ' ' A' ' 112' ' ' ALA . 59.4 m-85 -74.03 117.55 15.96 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.482 1.114 . . . . 0.0 111.046 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 105' ' ' VAL . . . . . 0.503 ' HA ' ' O ' ' A' ' 111' ' ' ARG . 2.4 t -121.15 133.38 67.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 109.267 -179.957 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 106' ' ' CYS . . . . . 0.657 ' O ' ' N ' ' A' ' 110' ' ' THR . 33.6 t -65.18 107.7 1.65 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.132 . . . . 0.0 108.236 -179.962 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 4.2 mp0 -58.24 -4.26 0.34 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.476 1.11 . . . . 0.0 110.272 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 108' ' ' VAL . . . . . 0.553 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 55.3 t -95.24 -69.25 0.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.465 1.103 . . . . 0.0 109.276 179.932 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 109' ' ' CYS . . . . . 0.498 ' O ' ' C ' ' A' ' 110' ' ' THR . 20.7 p -99.57 24.04 8.72 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.537 1.148 . . . . 0.0 108.315 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 110' ' ' THR . . . . . 0.657 ' N ' ' O ' ' A' ' 106' ' ' CYS . 29.3 p 30.91 56.48 0.22 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.45 1.094 . . . . 0.0 110.361 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 111' ' ' ARG . . . . . 0.503 ' O ' ' HA ' ' A' ' 105' ' ' VAL . 46.0 mtp180 -107.94 122.08 46.1 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.536 1.148 . . . . 0.0 110.29 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 112' ' ' ALA . . . . . 0.537 ' HA ' ' O ' ' A' ' 104' ' ' PHE . . . -89.33 140.66 29.27 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.494 1.121 . . . . 0.0 109.333 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 90.0 m-85 -128.9 167.73 16.97 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 110.937 -179.954 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -89.82 -17.02 28.93 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.456 1.098 . . . . 0.0 109.284 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 10.6 mmm180 -133.72 152.91 52.0 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.561 1.163 . . . . 0.0 110.363 179.928 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 116' ' ' GLN . . . . . 0.445 ' HG3' ' CE2' ' A' ' 104' ' ' PHE . 1.5 mp0 -69.27 -48.09 62.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.495 1.122 . . . . 0.0 110.296 -179.969 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 117' ' ' GLU . . . . . 0.437 ' N ' ' CD ' ' A' ' 117' ' ' GLU . 4.5 mm-40 -46.83 -44.23 19.17 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.544 1.152 . . . . 0.0 110.293 -179.963 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 118' ' ' HIS . . . . . . . . . . . . . 33.7 m170 -50.55 -48.32 57.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.586 1.179 . . . . 0.0 109.626 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 119' ' ' LEU . . . . . 0.577 ' C ' HD12 ' A' ' 119' ' ' LEU . 0.6 OUTLIER -64.4 -62.39 1.63 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.485 1.115 . . . . 0.0 109.281 -179.99 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -45.95 -62.41 1.33 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.108 . . . . 0.0 109.317 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 121' ' ' ARG . . . . . 0.497 ' O ' ' HB3' ' A' ' 124' ' ' ARG . 0.0 OUTLIER -51.92 -34.11 40.13 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.546 1.154 . . . . 0.0 110.273 179.977 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 122' ' ' HIS . . . . . 0.468 ' HB3' ' O ' ' A' ' 119' ' ' LEU . 19.1 t60 -66.32 -53.96 30.31 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.543 1.152 . . . . 0.0 109.621 -179.964 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 123' ' ' TYR . . . . . 0.656 ' O ' ' N ' ' A' ' 126' ' ' HIS . 0.2 OUTLIER -37.3 -36.38 0.14 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.502 1.126 . . . . 0.0 111.045 179.978 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 124' ' ' ARG . . . . . 0.56 ' C ' ' CD ' ' A' ' 124' ' ' ARG . 0.0 OUTLIER -45.53 -32.39 2.23 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.483 1.115 . . . . 0.0 110.311 179.972 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 125' ' ' SER . . . . . 0.425 ' N ' ' HG3' ' A' ' 124' ' ' ARG . 10.0 p -73.86 -8.97 58.08 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 110.012 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 126' ' ' HIS . . . . . 0.656 ' N ' ' O ' ' A' ' 123' ' ' TYR . 26.8 m-70 -101.43 -8.33 22.09 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.504 1.127 . . . . 0.0 109.576 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 127' ' ' THR . . . . . . . . . . . . . 1.3 m -63.8 0.51 0.81 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.51 1.131 . . . . 0.0 110.45 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 128' ' ' ASN . . . . . 0.499 ' H ' ' C ' ' A' ' 126' ' ' HIS . 0.2 OUTLIER -134.92 102.23 5.16 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.504 1.128 . . . . 0.0 109.295 179.987 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 129' ' ' GLU . . . . . . . . . . . . . 2.2 mm-40 -75.74 138.0 40.97 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.529 1.143 . . . . 0.0 110.314 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 130' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.488 1.117 . . . . 0.0 109.331 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 102' ' ' ARG . . . . . 0.431 ' O ' ' CD ' ' A' ' 102' ' ' ARG . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.345 0 N-CA-C 110.346 -0.242 . . . . 0.0 110.346 . . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 103' ' ' SER . . . . . 0.783 ' O ' HG23 ' A' ' 105' ' ' VAL . 0.5 OUTLIER -141.53 145.38 35.08 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.448 1.093 . . . . 0.0 110.011 -179.988 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 104' ' ' PHE . . . . . 0.588 ' CZ ' ' HG2' ' A' ' 116' ' ' GLN . 49.0 m-85 -49.98 129.43 20.51 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.409 1.068 . . . . 0.0 111.043 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 105' ' ' VAL . . . . . 0.783 HG23 ' O ' ' A' ' 103' ' ' SER . 3.4 t -135.76 124.0 37.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.53 0 O-C-N 124.488 1.118 . . . . 0.0 109.382 179.941 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 106' ' ' CYS . . . . . 0.771 ' O ' ' N ' ' A' ' 110' ' ' THR . 27.2 t -61.06 92.04 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.533 1.146 . . . . 0.0 108.279 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 13.7 pt-20 -45.02 -21.0 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.475 1.109 . . . . 0.0 110.281 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 108' ' ' VAL . . . . . 0.561 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 70.9 t -73.11 -70.78 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 109.277 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 109' ' ' CYS . . . . . 0.499 ' SG ' ' CG ' ' A' ' 111' ' ' ARG . 17.4 p -99.18 20.65 13.1 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.13 . . . . 0.0 108.307 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 110' ' ' THR . . . . . 0.771 ' N ' ' O ' ' A' ' 106' ' ' CYS . 42.2 p 35.91 56.06 0.97 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.457 1.098 . . . . 0.0 110.38 179.934 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 111' ' ' ARG . . . . . 0.499 ' CG ' ' SG ' ' A' ' 109' ' ' CYS . 6.3 mtp180 -108.8 123.68 49.42 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 110.293 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 112' ' ' ALA . . . . . 0.57 ' HA ' ' O ' ' A' ' 104' ' ' PHE . . . -93.24 140.4 29.58 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.509 1.131 . . . . 0.0 109.38 179.939 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 85.7 m-85 -130.27 164.15 25.21 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.585 1.178 . . . . 0.0 111.001 179.946 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -86.04 -14.43 44.44 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.512 1.133 . . . . 0.0 109.342 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 115' ' ' ARG . . . . . 0.59 ' CB ' ' OE1' ' A' ' 117' ' ' GLU . 20.8 mtt85 -134.49 156.56 48.4 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 110.296 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 116' ' ' GLN . . . . . 0.588 ' HG2' ' CZ ' ' A' ' 104' ' ' PHE . 0.5 OUTLIER -75.44 -56.76 4.39 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.444 1.09 . . . . 0.0 110.294 179.989 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 117' ' ' GLU . . . . . 0.76 ' N ' ' OE1' ' A' ' 117' ' ' GLU . 0.0 OUTLIER -38.66 -41.71 0.72 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.122 . . . . 0.0 110.271 -179.988 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 118' ' ' HIS . . . . . 0.484 ' N ' ' OE1' ' A' ' 117' ' ' GLU . 1.1 m-70 -54.4 -47.95 72.14 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.468 1.105 . . . . 0.0 109.633 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 119' ' ' LEU . . . . . 0.661 ' C ' HD12 ' A' ' 119' ' ' LEU . 0.4 OUTLIER -62.91 -62.08 1.96 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.129 . . . . 0.0 109.38 179.956 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 16.5 tptt -47.5 -61.04 2.12 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.532 1.145 . . . . 0.0 109.26 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 121' ' ' ARG . . . . . 0.558 ' O ' ' HD3' ' A' ' 124' ' ' ARG . 0.7 OUTLIER -53.58 -29.98 39.98 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.446 1.091 . . . . 0.0 110.316 -179.987 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 122' ' ' HIS . . . . . 0.518 ' O ' ' HD3' ' A' ' 124' ' ' ARG . 17.0 t60 -71.4 -49.82 38.18 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.569 1.168 . . . . 0.0 109.684 179.926 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 123' ' ' TYR . . . . . 0.632 ' O ' ' N ' ' A' ' 126' ' ' HIS . 0.2 OUTLIER -39.91 -26.2 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.385 1.053 . . . . 0.0 111.011 179.936 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 124' ' ' ARG . . . . . 0.558 ' HD3' ' O ' ' A' ' 121' ' ' ARG . 0.0 OUTLIER -46.96 -32.82 4.13 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.52 1.138 . . . . 0.0 110.345 -179.967 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 125' ' ' SER . . . . . 0.435 ' N ' ' HG2' ' A' ' 124' ' ' ARG . 11.1 p -83.48 10.28 9.28 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.535 1.147 . . . . 0.0 110.028 179.955 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 126' ' ' HIS . . . . . 0.632 ' N ' ' O ' ' A' ' 123' ' ' TYR . 14.8 m-70 -119.95 6.28 10.87 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.494 1.121 . . . . 0.0 109.594 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 127' ' ' THR . . . . . 0.579 HG22 ' C ' ' A' ' 126' ' ' HIS . 0.1 OUTLIER 171.62 139.82 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.113 . . . . 0.0 110.42 -179.961 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 128' ' ' ASN . . . . . 0.427 ' O ' ' C ' ' A' ' 129' ' ' GLU . 17.2 p-10 -103.47 42.82 1.13 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 109.317 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 129' ' ' GLU . . . . . 0.427 ' C ' ' O ' ' A' ' 128' ' ' ASN . 3.2 mm-40 -36.52 129.4 0.76 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.549 1.156 . . . . 0.0 110.273 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 130' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.467 1.104 . . . . 0.0 109.277 179.968 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 103' ' ' SER . . . . . 0.609 ' O ' HG23 ' A' ' 105' ' ' VAL . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 110.013 -0.365 . . . . 0.0 110.013 . . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 104' ' ' PHE . . . . . 0.571 ' C ' ' O ' ' A' ' 103' ' ' SER . 41.8 m-85 -22.21 136.97 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.465 1.103 . . . . 0.0 111.008 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 105' ' ' VAL . . . . . 0.609 HG23 ' O ' ' A' ' 103' ' ' SER . 11.3 t -142.06 122.34 11.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 0.0 109.301 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 106' ' ' CYS . . . . . 0.786 ' O ' ' N ' ' A' ' 110' ' ' THR . 22.2 t -59.67 98.39 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.109 . . . . 0.0 108.316 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 54.9 mm-40 -52.77 -10.28 0.16 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 110.3 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 108' ' ' VAL . . . . . 0.606 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 54.9 t -83.16 -71.59 0.4 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.48 1.113 . . . . 0.0 109.241 -179.946 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 109' ' ' CYS . . . . . 0.522 ' SG ' ' HB2' ' A' ' 111' ' ' ARG . 28.2 p -94.85 6.8 47.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 108.293 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 110' ' ' THR . . . . . 0.786 ' N ' ' O ' ' A' ' 106' ' ' CYS . 31.8 p 52.33 42.63 31.07 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.527 1.142 . . . . 0.0 110.38 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 111' ' ' ARG . . . . . 0.543 ' O ' ' HA ' ' A' ' 105' ' ' VAL . 41.9 mtt-85 -95.52 132.7 40.34 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.55 1.157 . . . . 0.0 110.305 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 112' ' ' ALA . . . . . 0.438 ' HA ' ' O ' ' A' ' 104' ' ' PHE . . . -101.54 139.48 37.13 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.509 1.131 . . . . 0.0 109.309 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 92.0 m-85 -131.5 158.05 41.92 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.11 . . . . 0.0 111.022 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -79.87 -19.72 47.62 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.509 1.13 . . . . 0.0 109.357 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -126.91 151.54 48.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.148 . . . . 0.0 110.308 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 116' ' ' GLN . . . . . 0.562 ' HG2' ' CZ ' ' A' ' 104' ' ' PHE . 1.0 OUTLIER -73.64 -45.86 50.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.449 1.093 . . . . 0.0 110.297 179.986 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 117' ' ' GLU . . . . . 0.432 ' N ' ' CD ' ' A' ' 117' ' ' GLU . 4.9 mm-40 -45.66 -44.98 13.75 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.453 1.095 . . . . 0.0 110.318 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 118' ' ' HIS . . . . . . . . . . . . . 28.7 m170 -51.82 -49.07 63.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 109.583 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 119' ' ' LEU . . . . . 0.716 ' C ' HD12 ' A' ' 119' ' ' LEU . 0.4 OUTLIER -60.5 -61.94 2.23 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 109.362 179.979 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 120' ' ' LYS . . . . . 0.434 ' O ' ' HB2' ' A' ' 123' ' ' TYR . 5.1 tptm -43.86 -66.05 0.43 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.455 1.097 . . . . 0.0 109.285 179.935 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 121' ' ' ARG . . . . . 0.449 ' O ' ' HB3' ' A' ' 124' ' ' ARG . 1.6 tpp180 -50.61 -37.99 43.34 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.493 1.121 . . . . 0.0 110.307 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 122' ' ' HIS . . . . . 0.492 ' HB3' ' O ' ' A' ' 119' ' ' LEU . 28.9 t60 -59.92 -43.62 94.78 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.522 1.139 . . . . 0.0 109.607 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 123' ' ' TYR . . . . . 0.588 ' O ' ' N ' ' A' ' 126' ' ' HIS . 0.2 OUTLIER -58.6 -43.44 89.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 110.996 179.96 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 124' ' ' ARG . . . . . 0.683 ' C ' ' CD ' ' A' ' 124' ' ' ARG . 0.0 OUTLIER -28.41 -43.09 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 1.113 . . . . 0.0 110.292 -179.959 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 125' ' ' SER . . . . . 0.596 ' N ' ' HG3' ' A' ' 124' ' ' ARG . 3.3 p -70.58 -53.22 16.89 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 110.011 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 126' ' ' HIS . . . . . 0.588 ' N ' ' O ' ' A' ' 123' ' ' TYR . 8.0 m-70 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.13 . . . . 0.0 109.607 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 103' ' ' SER . . . . . 0.588 ' O ' ' C ' ' A' ' 104' ' ' PHE . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.992 -0.373 . . . . 0.0 109.992 . . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 104' ' ' PHE . . . . . 0.588 ' C ' ' O ' ' A' ' 103' ' ' SER . 12.0 m-85 -19.37 131.46 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.467 1.105 . . . . 0.0 111.044 179.946 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 105' ' ' VAL . . . . . 0.519 ' CG2' ' O ' ' A' ' 103' ' ' SER . 7.1 t -135.75 118.67 22.67 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.418 0 O-C-N 124.537 1.148 . . . . 0.0 109.263 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 106' ' ' CYS . . . . . 0.81 ' O ' ' N ' ' A' ' 110' ' ' THR . 17.9 t -57.84 86.94 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.449 1.093 . . . . 0.0 108.268 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 107' ' ' GLU . . . . . 0.782 ' OE1' HG23 ' A' ' 108' ' ' VAL . 0.0 OUTLIER -44.58 -22.09 0.07 Allowed 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.451 1.094 . . . . 0.0 110.322 179.991 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 108' ' ' VAL . . . . . 0.782 HG23 ' OE1' ' A' ' 107' ' ' GLU . 55.0 t -66.09 -72.88 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.435 1.084 . . . . 0.0 109.285 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 109' ' ' CYS . . . . . 0.798 ' C ' HG23 ' A' ' 110' ' ' THR . 31.9 p -89.26 -15.97 32.3 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 0.0 108.33 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 110' ' ' THR . . . . . 0.81 ' N ' ' O ' ' A' ' 106' ' ' CYS . 2.4 p 76.36 39.75 0.26 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.498 1.123 . . . . 0.0 110.381 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 111' ' ' ARG . . . . . 0.502 ' HG3' ' SG ' ' A' ' 109' ' ' CYS . 7.1 mtp85 -97.67 132.85 42.94 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.545 1.153 . . . . 0.0 110.268 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 112' ' ' ALA . . . . . . . . . . . . . . . -103.58 147.95 26.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 0.0 109.319 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 93.0 m-85 -139.56 167.28 22.44 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.537 1.148 . . . . 0.0 111.019 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -86.94 -22.15 25.8 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.526 1.141 . . . . 0.0 109.311 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 115' ' ' ARG . . . . . 0.408 ' HD3' ' NE2' ' A' ' 118' ' ' HIS . 8.0 mtp85 -122.19 154.54 37.33 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.516 1.135 . . . . 0.0 110.326 -179.944 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 116' ' ' GLN . . . . . 0.542 ' HG2' ' CZ ' ' A' ' 104' ' ' PHE . 0.0 OUTLIER -75.66 -43.87 45.4 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.45 1.094 . . . . 0.0 110.286 -179.998 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 117' ' ' GLU . . . . . 0.456 ' N ' ' CD ' ' A' ' 117' ' ' GLU . 2.1 mm-40 -48.65 -40.25 27.21 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.126 . . . . 0.0 110.276 -179.923 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 118' ' ' HIS . . . . . 0.408 ' NE2' ' HD3' ' A' ' 115' ' ' ARG . 37.2 m170 -53.3 -47.93 68.8 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 109.524 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 119' ' ' LEU . . . . . 0.659 ' C ' HD12 ' A' ' 119' ' ' LEU . 0.5 OUTLIER -62.38 -63.46 1.23 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.543 1.152 . . . . 0.0 109.29 -179.966 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 120' ' ' LYS . . . . . 0.518 ' C ' ' CD ' ' A' ' 120' ' ' LYS . 0.0 OUTLIER -45.4 -60.61 2.06 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.509 1.131 . . . . 0.0 109.349 -179.953 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 121' ' ' ARG . . . . . 0.521 ' O ' ' CD ' ' A' ' 124' ' ' ARG . 3.2 tmt_? -54.04 -36.14 62.73 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.496 1.123 . . . . 0.0 110.294 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 122' ' ' HIS . . . . . 0.47 ' O ' ' HD2' ' A' ' 124' ' ' ARG . 19.8 t60 -64.86 -43.23 93.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.545 1.153 . . . . 0.0 109.585 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 123' ' ' TYR . . . . . 0.558 ' O ' ' N ' ' A' ' 125' ' ' SER . 0.2 OUTLIER -54.1 -32.97 56.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.44 1.088 . . . . 0.0 110.973 -179.923 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 124' ' ' ARG . . . . . 0.557 ' CD ' ' N ' ' A' ' 125' ' ' SER . 0.0 OUTLIER -36.1 -28.2 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.431 1.082 . . . . 0.0 110.225 -179.978 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 125' ' ' SER . . . . . 0.558 ' N ' ' O ' ' A' ' 123' ' ' TYR . 3.8 p -79.78 -54.14 6.13 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.563 1.164 . . . . 0.0 109.958 -179.939 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 126' ' ' HIS . . . . . 0.552 ' CG ' HG11 ' A' ' 108' ' ' VAL . 24.9 m-70 . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.521 1.138 . . . . 0.0 109.596 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 103' ' ' SER . . . . . 0.858 ' O ' HG23 ' A' ' 105' ' ' VAL . 1.5 m . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 110.015 -0.365 . . . . 0.0 110.015 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 104' ' ' PHE . . . . . 0.538 ' CZ ' ' HG2' ' A' ' 116' ' ' GLN . 9.2 m-85 -35.7 132.48 0.46 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.554 1.159 . . . . 0.0 111.035 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 105' ' ' VAL . . . . . 0.858 HG23 ' O ' ' A' ' 103' ' ' SER . 12.3 t -139.24 113.41 7.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.533 1.146 . . . . 0.0 109.318 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 106' ' ' CYS . . . . . 0.794 ' O ' ' N ' ' A' ' 110' ' ' THR . 42.3 t -51.15 96.95 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.539 1.149 . . . . 0.0 108.292 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 107' ' ' GLU . . . . . 0.4 ' N ' ' O ' ' A' ' 105' ' ' VAL . 5.9 pt-20 -55.63 -19.72 11.4 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.424 1.077 . . . . 0.0 110.313 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 108' ' ' VAL . . . . . 0.723 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 36.9 t -67.57 -67.05 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.565 1.165 . . . . 0.0 109.303 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 109' ' ' CYS . . . . . 1.051 ' O ' ' OG1' ' A' ' 110' ' ' THR . 22.9 p -93.76 -33.88 13.43 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.472 1.108 . . . . 0.0 108.26 -179.93 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 110' ' ' THR . . . . . 1.051 ' OG1' ' O ' ' A' ' 109' ' ' CYS . 33.0 p 95.28 36.79 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.49 1.119 . . . . 0.0 110.405 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 111' ' ' ARG . . . . . 0.471 ' HG3' ' SG ' ' A' ' 109' ' ' CYS . 78.2 mtt180 -97.5 125.06 41.97 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.419 1.074 . . . . 0.0 110.332 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 112' ' ' ALA . . . . . . . . . . . . . . . -93.46 153.3 18.55 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.493 1.121 . . . . 0.0 109.303 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 92.0 m-85 -144.06 171.44 14.26 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.449 1.093 . . . . 0.0 111.003 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -88.08 -37.44 16.25 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.482 1.113 . . . . 0.0 109.273 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 5.6 mtp180 -107.96 154.73 21.2 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.563 1.164 . . . . 0.0 110.283 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 116' ' ' GLN . . . . . 0.538 ' HG2' ' CZ ' ' A' ' 104' ' ' PHE . 0.0 OUTLIER -74.74 -36.67 62.63 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.457 1.098 . . . . 0.0 110.293 -179.952 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 117' ' ' GLU . . . . . 0.488 ' N ' ' CD ' ' A' ' 117' ' ' GLU . 3.2 mm-40 -54.54 -38.81 67.04 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.472 1.108 . . . . 0.0 110.327 179.951 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 118' ' ' HIS . . . . . 0.452 ' O ' ' CB ' ' A' ' 122' ' ' HIS . 41.1 m170 -53.49 -48.31 69.04 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.516 1.135 . . . . 0.0 109.612 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 119' ' ' LEU . . . . . 0.715 ' C ' HD12 ' A' ' 119' ' ' LEU . 0.3 OUTLIER -62.24 -62.32 1.85 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.531 1.144 . . . . 0.0 109.223 -179.986 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 120' ' ' LYS . . . . . 0.405 ' O ' ' HB2' ' A' ' 123' ' ' TYR . 6.2 tptt -46.69 -68.88 0.15 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.482 1.114 . . . . 0.0 109.287 -179.939 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 121' ' ' ARG . . . . . 0.539 ' O ' ' NE ' ' A' ' 124' ' ' ARG . 11.1 tpp180 -47.01 -34.46 5.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.5 1.125 . . . . 0.0 110.333 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 122' ' ' HIS . . . . . 0.482 ' HB3' ' O ' ' A' ' 119' ' ' LEU . 24.0 t60 -65.99 -52.44 49.41 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.53 1.144 . . . . 0.0 109.562 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 123' ' ' TYR . . . . . 0.68 ' O ' ' N ' ' A' ' 126' ' ' HIS . 0.2 OUTLIER -41.39 -39.53 1.49 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.387 1.054 . . . . 0.0 110.99 179.972 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 124' ' ' ARG . . . . . 0.539 ' NE ' ' O ' ' A' ' 121' ' ' ARG . 0.0 OUTLIER -32.25 -40.96 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.47 1.106 . . . . 0.0 110.26 -179.956 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 125' ' ' SER . . . . . 0.503 ' N ' ' HG2' ' A' ' 124' ' ' ARG . 3.1 p -66.21 -44.28 84.34 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 110.004 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 126' ' ' HIS . . . . . 0.68 ' N ' ' O ' ' A' ' 123' ' ' TYR . 31.5 m-70 . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.51 1.131 . . . . 0.0 109.63 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 103' ' ' SER . . . . . 0.584 ' O ' ' C ' ' A' ' 104' ' ' PHE . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 110.02 -0.363 . . . . 0.0 110.02 . . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 104' ' ' PHE . . . . . 0.584 ' C ' ' O ' ' A' ' 103' ' ' SER . 44.7 m-85 -20.82 136.28 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.476 1.11 . . . . 0.0 111.044 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 105' ' ' VAL . . . . . 0.561 ' CG2' ' O ' ' A' ' 103' ' ' SER . 4.1 t -141.73 126.71 17.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 109.247 -179.942 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 106' ' ' CYS . . . . . 0.736 ' O ' ' N ' ' A' ' 110' ' ' THR . 30.8 t -57.14 105.09 0.19 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.53 1.144 . . . . 0.0 108.321 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 3.6 mp0 -59.01 -5.19 0.59 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.544 1.152 . . . . 0.0 110.252 -179.936 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 108' ' ' VAL . . . . . 0.605 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 41.7 t -90.88 -70.4 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.468 1.105 . . . . 0.0 109.261 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 109' ' ' CYS . . . . . 0.835 ' O ' ' OG1' ' A' ' 110' ' ' THR . 30.2 p -88.22 -24.0 23.39 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.539 1.149 . . . . 0.0 108.265 -179.947 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 110' ' ' THR . . . . . 0.835 ' OG1' ' O ' ' A' ' 109' ' ' CYS . 7.7 p 85.01 28.94 0.06 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.115 . . . . 0.0 110.361 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 111' ' ' ARG . . . . . 0.467 ' O ' ' HA ' ' A' ' 105' ' ' VAL . 14.2 mtt180 -84.8 131.22 34.56 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.439 1.087 . . . . 0.0 110.25 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 112' ' ' ALA . . . . . 0.471 ' HA ' ' O ' ' A' ' 104' ' ' PHE . . . -98.86 141.7 31.31 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.53 1.143 . . . . 0.0 109.277 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 97.9 m-85 -132.02 157.88 42.97 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.471 1.107 . . . . 0.0 111.006 179.963 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -77.19 -20.68 55.07 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.577 1.173 . . . . 0.0 109.349 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 115' ' ' ARG . . . . . 0.571 ' HD3' ' CE1' ' A' ' 118' ' ' HIS . 0.0 OUTLIER -128.23 151.47 49.23 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.52 1.137 . . . . 0.0 110.254 179.989 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 116' ' ' GLN . . . . . 0.574 ' HG3' ' CE2' ' A' ' 104' ' ' PHE . 1.1 mp0 -71.54 -46.02 60.7 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.453 1.096 . . . . 0.0 110.267 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 117' ' ' GLU . . . . . 0.411 ' OE2' ' OE1' ' A' ' 116' ' ' GLN . 7.3 mm-40 -44.66 -46.33 10.16 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.495 1.122 . . . . 0.0 110.283 -179.95 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 118' ' ' HIS . . . . . 0.571 ' CE1' ' HD3' ' A' ' 115' ' ' ARG . 20.7 m170 -50.84 -49.88 57.89 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.529 1.143 . . . . 0.0 109.578 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 119' ' ' LEU . . . . . 0.642 ' C ' HD12 ' A' ' 119' ' ' LEU . 0.5 OUTLIER -59.02 -62.38 1.93 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.523 1.14 . . . . 0.0 109.273 -179.951 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 1.2 mptt -46.11 -62.52 1.3 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.545 1.153 . . . . 0.0 109.334 179.934 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 121' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -51.44 -36.63 44.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.583 1.177 . . . . 0.0 110.338 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 122' ' ' HIS . . . . . 0.435 ' HB3' ' O ' ' A' ' 119' ' ' LEU . 21.7 t60 -63.83 -54.71 30.72 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.569 1.168 . . . . 0.0 109.611 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 123' ' ' TYR . . . . . 0.728 ' O ' ' N ' ' A' ' 126' ' ' HIS . 0.2 OUTLIER -35.93 -43.4 0.32 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.489 1.118 . . . . 0.0 110.952 -179.945 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 124' ' ' ARG . . . . . 0.505 ' HG2' ' N ' ' A' ' 125' ' ' SER . 0.0 OUTLIER -39.21 -28.39 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 0.0 110.312 179.991 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 125' ' ' SER . . . . . 0.505 ' N ' ' HG2' ' A' ' 124' ' ' ARG . 20.5 p -88.19 20.77 3.06 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.114 . . . . 0.0 110.005 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 126' ' ' HIS . . . . . 0.728 ' N ' ' O ' ' A' ' 123' ' ' TYR . 12.1 m-70 . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.117 . . . . 0.0 109.674 179.918 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 103' ' ' SER . . . . . 0.575 ' O ' HG23 ' A' ' 105' ' ' VAL . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 110.008 -0.367 . . . . 0.0 110.008 . . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 104' ' ' PHE . . . . . 0.64 ' CZ ' ' CD ' ' A' ' 116' ' ' GLN . 61.2 m-85 -63.69 123.02 17.79 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.507 1.129 . . . . 0.0 111.0 179.951 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 105' ' ' VAL . . . . . 0.575 HG23 ' O ' ' A' ' 103' ' ' SER . 2.6 t -127.52 126.85 68.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.477 1.11 . . . . 0.0 109.307 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 106' ' ' CYS . . . . . 0.866 ' O ' ' N ' ' A' ' 110' ' ' THR . 38.5 t -59.59 94.29 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.468 1.105 . . . . 0.0 108.272 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 7.3 pt-20 -46.62 -18.47 0.06 Allowed 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.517 1.135 . . . . 0.0 110.257 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 108' ' ' VAL . . . . . 0.653 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 50.8 t -75.48 -71.83 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.551 1.157 . . . . 0.0 109.211 -179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 109' ' ' CYS . . . . . 0.82 ' C ' HG23 ' A' ' 110' ' ' THR . 30.7 p -88.39 -22.64 23.66 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.143 . . . . 0.0 108.352 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 110' ' ' THR . . . . . 0.866 ' N ' ' O ' ' A' ' 106' ' ' CYS . 5.1 p 82.69 33.29 0.08 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.129 . . . . 0.0 110.407 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 111' ' ' ARG . . . . . 0.445 ' H ' ' HB3' ' A' ' 106' ' ' CYS . 45.7 mtt-85 -89.08 125.36 34.99 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.132 . . . . 0.0 110.303 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 112' ' ' ALA . . . . . 0.546 ' HA ' ' O ' ' A' ' 104' ' ' PHE . . . -93.17 140.49 29.46 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.556 1.16 . . . . 0.0 109.276 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 97.5 m-85 -131.02 166.63 20.59 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.548 1.155 . . . . 0.0 111.023 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -89.3 -15.53 33.26 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.521 1.138 . . . . 0.0 109.375 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 7.4 mmt85 -135.63 151.95 50.75 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.55 1.156 . . . . 0.0 110.295 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 116' ' ' GLN . . . . . 0.64 ' CD ' ' CZ ' ' A' ' 104' ' ' PHE . 3.6 mm-40 -68.65 -46.53 68.93 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 110.358 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 117' ' ' GLU . . . . . 0.429 ' N ' ' CD ' ' A' ' 117' ' ' GLU . 5.0 mm-40 -44.47 -45.28 9.08 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.491 1.119 . . . . 0.0 110.311 179.95 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 118' ' ' HIS . . . . . . . . . . . . . 29.6 m170 -53.67 -44.54 69.77 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 109.653 179.939 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 119' ' ' LEU . . . . . 0.639 ' C ' HD12 ' A' ' 119' ' ' LEU . 0.5 OUTLIER -67.89 -62.73 1.27 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.571 1.169 . . . . 0.0 109.342 -179.993 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -46.8 -56.85 5.57 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.52 1.138 . . . . 0.0 109.249 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 121' ' ' ARG . . . . . 0.652 ' O ' ' HB3' ' A' ' 124' ' ' ARG . 0.0 OUTLIER -57.34 -36.25 70.93 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.429 1.081 . . . . 0.0 110.309 -179.971 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 122' ' ' HIS . . . . . 0.438 ' C ' ' N ' ' A' ' 124' ' ' ARG . 17.4 t60 -64.06 -46.46 84.26 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.452 1.095 . . . . 0.0 109.551 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 123' ' ' TYR . . . . . 0.515 ' C ' ' H ' ' A' ' 125' ' ' SER . 0.2 OUTLIER -45.88 -20.88 0.1 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.516 1.135 . . . . 0.0 111.016 179.968 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 124' ' ' ARG . . . . . 0.652 ' HB3' ' O ' ' A' ' 121' ' ' ARG . 0.0 OUTLIER -54.83 -6.79 0.13 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.525 1.14 . . . . 0.0 110.279 -179.954 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 125' ' ' SER . . . . . 0.554 ' N ' ' HD3' ' A' ' 124' ' ' ARG . 60.7 p -113.43 17.07 18.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.442 1.089 . . . . 0.0 110.065 179.931 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 126' ' ' HIS . . . . . 0.463 ' CG ' HG11 ' A' ' 108' ' ' VAL . 14.0 m-70 . . . . . 0 C--N 1.326 -0.427 0 O-C-N 124.537 1.148 . . . . 0.0 109.587 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 103' ' ' SER . . . . . 0.619 ' O ' ' C ' ' A' ' 104' ' ' PHE . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 110.016 -0.364 . . . . 0.0 110.016 . . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 104' ' ' PHE . . . . . 0.619 ' C ' ' O ' ' A' ' 103' ' ' SER . 6.3 m-85 -16.15 134.53 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.47 1.106 . . . . 0.0 110.985 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 105' ' ' VAL . . . . . 0.64 ' HA ' ' O ' ' A' ' 111' ' ' ARG . 4.0 t -142.42 122.39 10.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.331 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 106' ' ' CYS . . . . . 0.832 ' O ' ' N ' ' A' ' 110' ' ' THR . 33.9 t -59.82 95.07 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.557 1.16 . . . . 0.0 108.34 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 3.8 mp0 -46.47 -17.32 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.479 1.112 . . . . 0.0 110.254 -179.911 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 108' ' ' VAL . . . . . 0.598 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 57.4 t -78.35 -73.01 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.524 1.14 . . . . 0.0 109.296 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 109' ' ' CYS . . . . . 0.6 ' SG ' ' CD ' ' A' ' 111' ' ' ARG . 23.8 p -92.43 8.16 39.84 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.602 1.189 . . . . 0.0 108.286 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 110' ' ' THR . . . . . 0.832 ' N ' ' O ' ' A' ' 106' ' ' CYS . 31.0 p 49.83 38.98 17.12 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.518 1.137 . . . . 0.0 110.383 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 111' ' ' ARG . . . . . 0.64 ' O ' ' HA ' ' A' ' 105' ' ' VAL . 1.1 mtt-85 -90.1 131.78 35.77 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.114 . . . . 0.0 110.276 -179.952 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 112' ' ' ALA . . . . . 0.562 ' HA ' ' O ' ' A' ' 104' ' ' PHE . . . -101.72 140.38 36.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.469 1.105 . . . . 0.0 109.36 179.952 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 96.6 m-85 -130.39 166.16 21.05 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.13 . . . . 0.0 110.984 -179.953 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -84.99 -16.32 41.26 Favored 'General case' 0 C--N 1.327 -0.408 0 O-C-N 124.444 1.09 . . . . 0.0 109.306 -179.958 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -132.24 152.51 51.3 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.433 1.083 . . . . 0.0 110.311 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 116' ' ' GLN . . . . . . . . . . . . . 21.5 tm0? -73.93 -46.3 45.1 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.508 1.13 . . . . 0.0 110.274 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 117' ' ' GLU . . . . . 0.433 ' N ' ' CD ' ' A' ' 117' ' ' GLU . 4.4 mm-40 -47.22 -44.66 22.76 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.11 . . . . 0.0 110.279 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 118' ' ' HIS . . . . . . . . . . . . . 31.1 m170 -50.61 -48.54 57.83 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.475 1.109 . . . . 0.0 109.561 -179.944 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 119' ' ' LEU . . . . . 0.601 ' C ' HD12 ' A' ' 119' ' ' LEU . 0.5 OUTLIER -60.84 -62.48 1.83 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.437 1.086 . . . . 0.0 109.319 -179.975 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 120' ' ' LYS . . . . . 0.502 ' O ' ' HB2' ' A' ' 123' ' ' TYR . 8.4 ttmm -39.73 -67.04 0.25 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.502 1.126 . . . . 0.0 109.356 179.944 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 121' ' ' ARG . . . . . 0.43 ' O ' ' HB3' ' A' ' 124' ' ' ARG . 0.1 OUTLIER -48.17 -47.05 35.3 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.134 . . . . 0.0 110.339 179.963 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 122' ' ' HIS . . . . . . . . . . . . . 25.3 t60 -53.39 -48.91 68.23 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.535 1.147 . . . . 0.0 109.609 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 123' ' ' TYR . . . . . 0.592 ' C ' ' H ' ' A' ' 125' ' ' SER . 0.1 OUTLIER -46.91 -41.55 16.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.505 1.128 . . . . 0.0 111.029 179.99 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 124' ' ' ARG . . . . . 0.575 ' O ' ' CD ' ' A' ' 124' ' ' ARG . 0.0 OUTLIER -50.99 -6.91 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.515 1.134 . . . . 0.0 110.325 -179.993 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 125' ' ' SER . . . . . 0.592 ' H ' ' C ' ' A' ' 123' ' ' TYR . 60.0 p -108.44 19.64 19.57 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.42 1.075 . . . . 0.0 109.965 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 126' ' ' HIS . . . . . 0.523 ' N ' ' O ' ' A' ' 123' ' ' TYR . 10.5 m-70 . . . . . 0 C--N 1.324 -0.532 0 O-C-N 124.493 1.12 . . . . 0.0 109.613 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 103' ' ' SER . . . . . 0.824 ' O ' HG23 ' A' ' 105' ' ' VAL . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.985 -0.376 . . . . 0.0 109.985 . . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 104' ' ' PHE . . . . . 0.694 ' CE1' ' HB3' ' A' ' 116' ' ' GLN . 2.9 m-85 -15.46 120.6 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.531 1.144 . . . . 0.0 111.066 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 105' ' ' VAL . . . . . 0.824 HG23 ' O ' ' A' ' 103' ' ' SER . 93.4 t -129.87 130.26 66.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 0.0 109.312 -179.942 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 106' ' ' CYS . . . . . 0.707 ' O ' ' N ' ' A' ' 110' ' ' THR . 33.4 t -68.84 85.19 0.32 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.137 . . . . 0.0 108.295 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 25.0 mm-40 -42.08 -26.9 0.11 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.474 1.109 . . . . 0.0 110.243 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 108' ' ' VAL . . . . . 0.635 HG11 ' CG ' ' A' ' 126' ' ' HIS . 70.2 t -62.96 -67.96 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.529 1.143 . . . . 0.0 109.273 -179.903 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 109' ' ' CYS . . . . . 0.501 ' SG ' ' HG3' ' A' ' 111' ' ' ARG . 13.4 p -106.01 26.47 9.65 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.121 . . . . 0.0 108.311 179.947 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 110' ' ' THR . . . . . 0.707 ' N ' ' O ' ' A' ' 106' ' ' CYS . 43.9 p 32.79 60.8 0.39 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 110.496 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 111' ' ' ARG . . . . . 0.501 ' HG3' ' SG ' ' A' ' 109' ' ' CYS . 1.6 mtt-85 -114.74 129.59 56.71 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.498 1.124 . . . . 0.0 110.286 -179.926 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 112' ' ' ALA . . . . . . . . . . . . . . . -93.17 169.29 10.51 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.557 1.161 . . . . 0.0 109.244 -179.966 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 72.9 m-85 -155.95 160.76 40.38 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.558 1.161 . . . . 0.0 110.933 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -78.71 -8.7 58.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.543 1.152 . . . . 0.0 109.345 179.945 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 115' ' ' ARG . . . . . 0.538 ' CB ' ' OE1' ' A' ' 117' ' ' GLU . 15.0 mtp180 -152.54 155.76 38.03 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.512 1.133 . . . . 0.0 110.252 -179.948 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 116' ' ' GLN . . . . . 0.694 ' HB3' ' CE1' ' A' ' 104' ' ' PHE . 4.3 pt20 -68.53 -63.83 0.98 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.495 1.122 . . . . 0.0 110.372 179.958 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 117' ' ' GLU . . . . . 0.672 ' OE2' ' CD2' ' A' ' 118' ' ' HIS . 0.0 OUTLIER -30.1 -38.21 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.59 1.181 . . . . 0.0 110.321 179.993 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 118' ' ' HIS . . . . . 0.672 ' CD2' ' OE2' ' A' ' 117' ' ' GLU . 31.5 m170 -55.87 -48.33 75.75 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.51 1.131 . . . . 0.0 109.611 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 119' ' ' LEU . . . . . 0.676 HD11 ' CD2' ' A' ' 123' ' ' TYR . 0.6 OUTLIER -58.74 -63.1 1.41 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.541 1.151 . . . . 0.0 109.303 179.968 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 1.1 tppm? -41.68 -62.68 0.84 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.542 1.151 . . . . 0.0 109.322 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 121' ' ' ARG . . . . . 0.46 ' O ' ' HB3' ' A' ' 124' ' ' ARG . 0.0 OUTLIER -53.01 -33.43 51.68 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.488 1.117 . . . . 0.0 110.3 -179.999 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 122' ' ' HIS . . . . . 0.454 ' O ' ' OG ' ' A' ' 125' ' ' SER . 21.8 t60 -70.45 -51.08 31.84 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.556 1.16 . . . . 0.0 109.654 179.958 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 123' ' ' TYR . . . . . 0.742 ' O ' ' N ' ' A' ' 126' ' ' HIS . 0.2 OUTLIER -37.29 -37.7 0.19 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.56 1.163 . . . . 0.0 110.996 179.967 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 124' ' ' ARG . . . . . 0.46 ' HB3' ' O ' ' A' ' 121' ' ' ARG . 0.0 OUTLIER -41.07 -37.23 0.81 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.585 1.178 . . . . 0.0 110.297 -179.967 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 125' ' ' SER . . . . . 0.454 ' OG ' ' O ' ' A' ' 122' ' ' HIS . 3.1 p -71.21 -0.15 9.19 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.545 1.153 . . . . 0.0 109.978 -179.942 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 126' ' ' HIS . . . . . 0.742 ' N ' ' O ' ' A' ' 123' ' ' TYR . 32.2 m-70 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.443 1.089 . . . . 0.0 109.571 179.956 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 103' ' ' SER . . . . . 0.652 ' O ' ' C ' ' A' ' 104' ' ' PHE . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.989 -0.374 . . . . 0.0 109.989 . . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 104' ' ' PHE . . . . . 0.652 ' C ' ' O ' ' A' ' 103' ' ' SER . 4.6 m-85 -9.79 121.34 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.483 1.115 . . . . 0.0 111.012 180.0 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 105' ' ' VAL . . . . . 0.501 ' CG2' ' O ' ' A' ' 103' ' ' SER . 13.8 t -131.45 120.82 46.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.487 1.117 . . . . 0.0 109.301 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 106' ' ' CYS . . . . . 0.748 ' O ' ' N ' ' A' ' 110' ' ' THR . 19.3 t -58.99 91.59 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.512 1.132 . . . . 0.0 108.316 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 1.4 pt-20 -46.7 -22.55 0.31 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.473 1.108 . . . . 0.0 110.306 -179.941 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 108' ' ' VAL . . . . . 0.594 HG11 ' CG ' ' A' ' 126' ' ' HIS . 78.4 t -68.56 -72.6 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.438 1.087 . . . . 0.0 109.291 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 109' ' ' CYS . . . . . 0.562 ' SG ' ' HG3' ' A' ' 111' ' ' ARG . 17.8 p -97.66 18.98 14.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.453 1.096 . . . . 0.0 108.323 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 110' ' ' THR . . . . . 0.748 ' N ' ' O ' ' A' ' 106' ' ' CYS . 38.8 p 38.07 57.17 1.61 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 0.0 110.425 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 111' ' ' ARG . . . . . 0.562 ' HG3' ' SG ' ' A' ' 109' ' ' CYS . 78.4 mtt180 -111.84 130.54 55.78 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 110.315 179.974 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 112' ' ' ALA . . . . . . . . . . . . . . . -98.06 155.18 17.24 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.566 1.166 . . . . 0.0 109.307 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 89.3 m-85 -145.86 157.63 43.9 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.454 1.096 . . . . 0.0 110.997 179.92 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -79.0 -3.11 43.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 109.307 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 1.1 mtt-85 -146.6 153.08 39.92 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.119 . . . . 0.0 110.282 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 116' ' ' GLN . . . . . 0.417 ' OE1' ' CD2' ' A' ' 104' ' ' PHE . 8.1 tt0 -74.85 -45.3 44.05 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.483 1.115 . . . . 0.0 110.276 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 117' ' ' GLU . . . . . 0.478 ' N ' ' OE1' ' A' ' 117' ' ' GLU . 0.8 OUTLIER -44.92 -45.62 10.5 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.405 1.065 . . . . 0.0 110.242 -179.977 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 118' ' ' HIS . . . . . . . . . . . . . 25.4 m170 -49.9 -48.17 51.71 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.505 1.128 . . . . 0.0 109.575 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 119' ' ' LEU . . . . . 0.607 ' C ' HD12 ' A' ' 119' ' ' LEU . 0.6 OUTLIER -59.15 -63.1 1.42 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.555 1.159 . . . . 0.0 109.277 -179.978 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -44.65 -65.86 0.47 Allowed 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.552 1.157 . . . . 0.0 109.317 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 121' ' ' ARG . . . . . 0.488 ' HD3' ' CZ ' ' A' ' 124' ' ' ARG . 0.1 OUTLIER -49.83 -35.3 22.55 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.11 . . . . 0.0 110.328 179.983 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 122' ' ' HIS . . . . . 0.439 ' O ' ' HD2' ' A' ' 124' ' ' ARG . 20.4 t60 -67.08 -52.78 37.85 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.553 1.158 . . . . 0.0 109.604 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 123' ' ' TYR . . . . . 0.663 ' O ' ' N ' ' A' ' 126' ' ' HIS . 0.2 OUTLIER -36.81 -34.22 0.07 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.521 1.138 . . . . 0.0 111.018 179.967 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 124' ' ' ARG . . . . . 0.504 ' CD ' ' N ' ' A' ' 125' ' ' SER . 0.0 OUTLIER -46.04 -28.69 1.24 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.415 1.072 . . . . 0.0 110.25 -179.975 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 125' ' ' SER . . . . . 0.504 ' N ' ' CD ' ' A' ' 124' ' ' ARG . 4.0 p -83.35 8.22 14.29 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.528 1.142 . . . . 0.0 109.949 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 126' ' ' HIS . . . . . 0.663 ' N ' ' O ' ' A' ' 123' ' ' TYR . 21.6 m-70 . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 0.0 109.599 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 110.027 -0.36 . . . . 0.0 110.027 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 104' ' ' PHE . . . . . 0.537 ' O ' ' HA ' ' A' ' 112' ' ' ALA . 59.4 m-85 -74.03 117.55 15.96 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.482 1.114 . . . . 0.0 111.046 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 105' ' ' VAL . . . . . 0.503 ' HA ' ' O ' ' A' ' 111' ' ' ARG . 2.4 t -121.15 133.38 67.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 109.267 -179.957 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 106' ' ' CYS . . . . . 0.657 ' O ' ' N ' ' A' ' 110' ' ' THR . 33.6 t -65.18 107.7 1.65 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.132 . . . . 0.0 108.236 -179.962 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 4.2 mp0 -58.24 -4.26 0.34 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.476 1.11 . . . . 0.0 110.272 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 108' ' ' VAL . . . . . 0.553 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 55.3 t -95.24 -69.25 0.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.465 1.103 . . . . 0.0 109.276 179.932 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 109' ' ' CYS . . . . . 0.498 ' O ' ' C ' ' A' ' 110' ' ' THR . 20.7 p -99.57 24.04 8.72 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.537 1.148 . . . . 0.0 108.315 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 110' ' ' THR . . . . . 0.657 ' N ' ' O ' ' A' ' 106' ' ' CYS . 29.3 p 30.91 56.48 0.22 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.45 1.094 . . . . 0.0 110.361 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 111' ' ' ARG . . . . . 0.503 ' O ' ' HA ' ' A' ' 105' ' ' VAL . 46.0 mtp180 -107.94 122.08 46.1 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.536 1.148 . . . . 0.0 110.29 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 112' ' ' ALA . . . . . 0.537 ' HA ' ' O ' ' A' ' 104' ' ' PHE . . . -89.33 140.66 29.27 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.494 1.121 . . . . 0.0 109.333 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 90.0 m-85 -128.9 167.73 16.97 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 110.937 -179.954 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -89.82 -17.02 28.93 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.456 1.098 . . . . 0.0 109.284 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 10.6 mmm180 -133.72 152.91 52.0 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.561 1.163 . . . . 0.0 110.363 179.928 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 116' ' ' GLN . . . . . 0.445 ' HG3' ' CE2' ' A' ' 104' ' ' PHE . 1.5 mp0 -69.27 -48.09 62.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.495 1.122 . . . . 0.0 110.296 -179.969 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 117' ' ' GLU . . . . . 0.437 ' N ' ' CD ' ' A' ' 117' ' ' GLU . 4.5 mm-40 -46.83 -44.23 19.17 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.544 1.152 . . . . 0.0 110.293 -179.963 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 118' ' ' HIS . . . . . . . . . . . . . 33.7 m170 -50.55 -48.32 57.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.586 1.179 . . . . 0.0 109.626 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 119' ' ' LEU . . . . . 0.577 ' C ' HD12 ' A' ' 119' ' ' LEU . 0.6 OUTLIER -64.4 -62.39 1.63 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.485 1.115 . . . . 0.0 109.281 -179.99 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -45.95 -62.41 1.33 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.108 . . . . 0.0 109.317 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 121' ' ' ARG . . . . . 0.497 ' O ' ' HB3' ' A' ' 124' ' ' ARG . 0.0 OUTLIER -51.92 -34.11 40.13 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.546 1.154 . . . . 0.0 110.273 179.977 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 122' ' ' HIS . . . . . 0.468 ' HB3' ' O ' ' A' ' 119' ' ' LEU . 19.1 t60 -66.32 -53.96 30.31 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.543 1.152 . . . . 0.0 109.621 -179.964 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 123' ' ' TYR . . . . . 0.656 ' O ' ' N ' ' A' ' 126' ' ' HIS . 0.2 OUTLIER -37.3 -36.38 0.14 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.502 1.126 . . . . 0.0 111.045 179.978 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 124' ' ' ARG . . . . . 0.56 ' C ' ' CD ' ' A' ' 124' ' ' ARG . 0.0 OUTLIER -45.53 -32.39 2.23 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.483 1.115 . . . . 0.0 110.311 179.972 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 125' ' ' SER . . . . . 0.425 ' N ' ' HG3' ' A' ' 124' ' ' ARG . 10.0 p -73.86 -8.97 58.08 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 110.012 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 126' ' ' HIS . . . . . 0.656 ' N ' ' O ' ' A' ' 123' ' ' TYR . 26.8 m-70 . . . . . 0 C--N 1.326 -0.435 0 O-C-N 124.504 1.127 . . . . 0.0 109.576 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 103' ' ' SER . . . . . 0.783 ' O ' HG23 ' A' ' 105' ' ' VAL . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 110.011 -0.366 . . . . 0.0 110.011 . . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 104' ' ' PHE . . . . . 0.588 ' CZ ' ' HG2' ' A' ' 116' ' ' GLN . 49.0 m-85 -49.98 129.43 20.51 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.409 1.068 . . . . 0.0 111.043 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 105' ' ' VAL . . . . . 0.783 HG23 ' O ' ' A' ' 103' ' ' SER . 3.4 t -135.76 124.0 37.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.53 0 O-C-N 124.488 1.118 . . . . 0.0 109.382 179.941 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 106' ' ' CYS . . . . . 0.771 ' O ' ' N ' ' A' ' 110' ' ' THR . 27.2 t -61.06 92.04 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.533 1.146 . . . . 0.0 108.279 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 13.7 pt-20 -45.02 -21.0 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.475 1.109 . . . . 0.0 110.281 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 108' ' ' VAL . . . . . 0.561 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 70.9 t -73.11 -70.78 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 109.277 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 109' ' ' CYS . . . . . 0.499 ' SG ' ' CG ' ' A' ' 111' ' ' ARG . 17.4 p -99.18 20.65 13.1 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.13 . . . . 0.0 108.307 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 110' ' ' THR . . . . . 0.771 ' N ' ' O ' ' A' ' 106' ' ' CYS . 42.2 p 35.91 56.06 0.97 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.457 1.098 . . . . 0.0 110.38 179.934 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 111' ' ' ARG . . . . . 0.499 ' CG ' ' SG ' ' A' ' 109' ' ' CYS . 6.3 mtp180 -108.8 123.68 49.42 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 110.293 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 112' ' ' ALA . . . . . 0.57 ' HA ' ' O ' ' A' ' 104' ' ' PHE . . . -93.24 140.4 29.58 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.509 1.131 . . . . 0.0 109.38 179.939 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 85.7 m-85 -130.27 164.15 25.21 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.585 1.178 . . . . 0.0 111.001 179.946 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -86.04 -14.43 44.44 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.512 1.133 . . . . 0.0 109.342 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 115' ' ' ARG . . . . . 0.59 ' CB ' ' OE1' ' A' ' 117' ' ' GLU . 20.8 mtt85 -134.49 156.56 48.4 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 110.296 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 116' ' ' GLN . . . . . 0.588 ' HG2' ' CZ ' ' A' ' 104' ' ' PHE . 0.5 OUTLIER -75.44 -56.76 4.39 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.444 1.09 . . . . 0.0 110.294 179.989 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 117' ' ' GLU . . . . . 0.76 ' N ' ' OE1' ' A' ' 117' ' ' GLU . 0.0 OUTLIER -38.66 -41.71 0.72 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.122 . . . . 0.0 110.271 -179.988 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 118' ' ' HIS . . . . . 0.656 ' CD2' ' OE2' ' A' ' 117' ' ' GLU . 29.4 m170 -54.4 -47.95 72.14 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.468 1.105 . . . . 0.0 109.633 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 119' ' ' LEU . . . . . 0.661 ' C ' HD12 ' A' ' 119' ' ' LEU . 0.4 OUTLIER -62.91 -62.08 1.96 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.129 . . . . 0.0 109.38 179.956 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 16.5 tptt -47.5 -61.04 2.12 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.532 1.145 . . . . 0.0 109.26 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 121' ' ' ARG . . . . . 0.558 ' O ' ' HD3' ' A' ' 124' ' ' ARG . 0.7 OUTLIER -53.58 -29.98 39.98 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.446 1.091 . . . . 0.0 110.316 -179.987 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 122' ' ' HIS . . . . . 0.518 ' O ' ' HD3' ' A' ' 124' ' ' ARG . 17.0 t60 -71.4 -49.82 38.18 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.569 1.168 . . . . 0.0 109.684 179.926 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 123' ' ' TYR . . . . . 0.632 ' O ' ' N ' ' A' ' 126' ' ' HIS . 0.2 OUTLIER -39.91 -26.2 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.385 1.053 . . . . 0.0 111.011 179.936 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 124' ' ' ARG . . . . . 0.558 ' HD3' ' O ' ' A' ' 121' ' ' ARG . 0.0 OUTLIER -46.96 -32.82 4.13 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.52 1.138 . . . . 0.0 110.345 -179.967 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 125' ' ' SER . . . . . 0.435 ' N ' ' HG2' ' A' ' 124' ' ' ARG . 11.1 p -83.48 10.28 9.28 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.535 1.147 . . . . 0.0 110.028 179.955 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 126' ' ' HIS . . . . . 0.632 ' N ' ' O ' ' A' ' 123' ' ' TYR . 14.8 m-70 . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.494 1.121 . . . . 0.0 109.594 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 1.3 ptm180 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 110.292 -0.262 . . . . 0.0 110.292 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 103' ' ' SER . . . . . 0.609 ' O ' HG23 ' A' ' 105' ' ' VAL . 0.6 OUTLIER -145.76 132.77 20.28 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.537 1.148 . . . . 0.0 110.013 -179.978 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 104' ' ' PHE . . . . . 0.571 ' C ' ' O ' ' A' ' 103' ' ' SER . 41.8 m-85 -22.21 136.97 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.465 1.103 . . . . 0.0 111.008 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 105' ' ' VAL . . . . . 0.609 HG23 ' O ' ' A' ' 103' ' ' SER . 11.3 t -142.06 122.34 11.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 0.0 109.301 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 106' ' ' CYS . . . . . 0.786 ' O ' ' N ' ' A' ' 110' ' ' THR . 22.2 t -59.67 98.39 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.109 . . . . 0.0 108.316 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 54.9 mm-40 -52.77 -10.28 0.16 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 110.3 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 108' ' ' VAL . . . . . 0.606 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 54.9 t -83.16 -71.59 0.4 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.48 1.113 . . . . 0.0 109.241 -179.946 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 109' ' ' CYS . . . . . 0.522 ' SG ' ' HB2' ' A' ' 111' ' ' ARG . 28.2 p -94.85 6.8 47.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 108.293 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 110' ' ' THR . . . . . 0.786 ' N ' ' O ' ' A' ' 106' ' ' CYS . 31.8 p 52.33 42.63 31.07 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.527 1.142 . . . . 0.0 110.38 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 111' ' ' ARG . . . . . 0.543 ' O ' ' HA ' ' A' ' 105' ' ' VAL . 41.9 mtt-85 -95.52 132.7 40.34 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.55 1.157 . . . . 0.0 110.305 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 112' ' ' ALA . . . . . 0.438 ' HA ' ' O ' ' A' ' 104' ' ' PHE . . . -101.54 139.48 37.13 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.509 1.131 . . . . 0.0 109.309 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 92.0 m-85 -131.5 158.05 41.92 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.11 . . . . 0.0 111.022 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -79.87 -19.72 47.62 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.509 1.13 . . . . 0.0 109.357 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -126.91 151.54 48.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.148 . . . . 0.0 110.308 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 116' ' ' GLN . . . . . 0.562 ' HG2' ' CZ ' ' A' ' 104' ' ' PHE . 1.0 OUTLIER -73.64 -45.86 50.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.449 1.093 . . . . 0.0 110.297 179.986 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 117' ' ' GLU . . . . . 0.432 ' N ' ' CD ' ' A' ' 117' ' ' GLU . 4.9 mm-40 -45.66 -44.98 13.75 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.453 1.095 . . . . 0.0 110.318 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 118' ' ' HIS . . . . . . . . . . . . . 28.7 m170 -51.82 -49.07 63.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 109.583 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 119' ' ' LEU . . . . . 0.716 ' C ' HD12 ' A' ' 119' ' ' LEU . 0.4 OUTLIER -60.5 -61.94 2.23 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 109.362 179.979 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 120' ' ' LYS . . . . . 0.434 ' O ' ' HB2' ' A' ' 123' ' ' TYR . 5.1 tptm -43.86 -66.05 0.43 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.455 1.097 . . . . 0.0 109.285 179.935 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 121' ' ' ARG . . . . . 0.449 ' O ' ' HB3' ' A' ' 124' ' ' ARG . 1.6 tpp180 -50.61 -37.99 43.34 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.493 1.121 . . . . 0.0 110.307 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 122' ' ' HIS . . . . . 0.492 ' HB3' ' O ' ' A' ' 119' ' ' LEU . 28.9 t60 -59.92 -43.62 94.78 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.522 1.139 . . . . 0.0 109.607 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 123' ' ' TYR . . . . . 0.588 ' O ' ' N ' ' A' ' 126' ' ' HIS . 0.2 OUTLIER -58.6 -43.44 89.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 110.996 179.96 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 124' ' ' ARG . . . . . 0.683 ' C ' ' CD ' ' A' ' 124' ' ' ARG . 0.0 OUTLIER -28.41 -43.09 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 1.113 . . . . 0.0 110.292 -179.959 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 125' ' ' SER . . . . . 0.596 ' N ' ' HG3' ' A' ' 124' ' ' ARG . 3.3 p -70.58 -53.22 16.89 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 110.011 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 126' ' ' HIS . . . . . 0.588 ' N ' ' O ' ' A' ' 123' ' ' TYR . 8.0 m-70 -41.76 -27.16 0.1 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.13 . . . . 0.0 109.607 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 127' ' ' THR . . . . . 0.731 HG23 ' H ' ' A' ' 129' ' ' GLU . 8.8 t -151.42 -132.55 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.516 1.135 . . . . 0.0 110.389 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 128' ' ' ASN . . . . . 0.695 ' N ' HG23 ' A' ' 127' ' ' THR . 1.9 m120 -162.68 32.92 0.1 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.125 . . . . 0.0 109.282 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 129' ' ' GLU . . . . . 0.731 ' H ' HG23 ' A' ' 127' ' ' THR . 11.1 mm-40 -94.18 115.93 28.26 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.498 1.123 . . . . 0.0 110.309 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 130' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.56 1.163 . . . . 0.0 109.28 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 12.7 ttt-85 . . . . . 0 N--CA 1.452 -0.364 0 N-CA-C 110.311 -0.255 . . . . 0.0 110.311 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 103' ' ' SER . . . . . 0.588 ' O ' ' C ' ' A' ' 104' ' ' PHE . 0.5 OUTLIER -59.78 125.1 22.31 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.445 1.091 . . . . 0.0 109.992 179.989 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 104' ' ' PHE . . . . . 0.588 ' C ' ' O ' ' A' ' 103' ' ' SER . 12.0 m-85 -19.37 131.46 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.467 1.105 . . . . 0.0 111.044 179.946 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 105' ' ' VAL . . . . . 0.519 ' CG2' ' O ' ' A' ' 103' ' ' SER . 7.1 t -135.75 118.67 22.67 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.418 0 O-C-N 124.537 1.148 . . . . 0.0 109.263 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 106' ' ' CYS . . . . . 0.81 ' O ' ' N ' ' A' ' 110' ' ' THR . 17.9 t -57.84 86.94 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.449 1.093 . . . . 0.0 108.268 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 107' ' ' GLU . . . . . 0.782 ' OE1' HG23 ' A' ' 108' ' ' VAL . 0.0 OUTLIER -44.58 -22.09 0.07 Allowed 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.451 1.094 . . . . 0.0 110.322 179.991 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 108' ' ' VAL . . . . . 0.782 HG23 ' OE1' ' A' ' 107' ' ' GLU . 55.0 t -66.09 -72.88 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.435 1.084 . . . . 0.0 109.285 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 109' ' ' CYS . . . . . 0.798 ' C ' HG23 ' A' ' 110' ' ' THR . 31.9 p -89.26 -15.97 32.3 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 0.0 108.33 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 110' ' ' THR . . . . . 0.81 ' N ' ' O ' ' A' ' 106' ' ' CYS . 2.4 p 76.36 39.75 0.26 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.498 1.123 . . . . 0.0 110.381 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 111' ' ' ARG . . . . . 0.502 ' HG3' ' SG ' ' A' ' 109' ' ' CYS . 7.1 mtp85 -97.67 132.85 42.94 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.545 1.153 . . . . 0.0 110.268 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 112' ' ' ALA . . . . . . . . . . . . . . . -103.58 147.95 26.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 0.0 109.319 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 93.0 m-85 -139.56 167.28 22.44 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.537 1.148 . . . . 0.0 111.019 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -86.94 -22.15 25.8 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.526 1.141 . . . . 0.0 109.311 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 115' ' ' ARG . . . . . 0.408 ' HD3' ' NE2' ' A' ' 118' ' ' HIS . 8.0 mtp85 -122.19 154.54 37.33 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.516 1.135 . . . . 0.0 110.326 -179.944 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 116' ' ' GLN . . . . . 0.542 ' HG2' ' CZ ' ' A' ' 104' ' ' PHE . 0.0 OUTLIER -75.66 -43.87 45.4 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.45 1.094 . . . . 0.0 110.286 -179.998 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 117' ' ' GLU . . . . . 0.456 ' N ' ' CD ' ' A' ' 117' ' ' GLU . 2.1 mm-40 -48.65 -40.25 27.21 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.126 . . . . 0.0 110.276 -179.923 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 118' ' ' HIS . . . . . 0.408 ' NE2' ' HD3' ' A' ' 115' ' ' ARG . 37.2 m170 -53.3 -47.93 68.8 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 109.524 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 119' ' ' LEU . . . . . 0.659 ' C ' HD12 ' A' ' 119' ' ' LEU . 0.5 OUTLIER -62.38 -63.46 1.23 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.543 1.152 . . . . 0.0 109.29 -179.966 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 120' ' ' LYS . . . . . 0.518 ' C ' ' CD ' ' A' ' 120' ' ' LYS . 0.0 OUTLIER -45.4 -60.61 2.06 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.509 1.131 . . . . 0.0 109.349 -179.953 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 121' ' ' ARG . . . . . 0.521 ' O ' ' CD ' ' A' ' 124' ' ' ARG . 3.2 tmt_? -54.04 -36.14 62.73 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.496 1.123 . . . . 0.0 110.294 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 122' ' ' HIS . . . . . 0.47 ' O ' ' HD2' ' A' ' 124' ' ' ARG . 19.8 t60 -64.86 -43.23 93.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.545 1.153 . . . . 0.0 109.585 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 123' ' ' TYR . . . . . 0.558 ' O ' ' N ' ' A' ' 125' ' ' SER . 0.2 OUTLIER -54.1 -32.97 56.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.44 1.088 . . . . 0.0 110.973 -179.923 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 124' ' ' ARG . . . . . 0.557 ' CD ' ' N ' ' A' ' 125' ' ' SER . 0.0 OUTLIER -36.1 -28.2 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.431 1.082 . . . . 0.0 110.225 -179.978 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 125' ' ' SER . . . . . 0.558 ' N ' ' O ' ' A' ' 123' ' ' TYR . 3.8 p -79.78 -54.14 6.13 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.563 1.164 . . . . 0.0 109.958 -179.939 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 126' ' ' HIS . . . . . 0.552 ' CG ' HG11 ' A' ' 108' ' ' VAL . 24.9 m-70 -53.57 -18.34 2.79 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.521 1.138 . . . . 0.0 109.596 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 127' ' ' THR . . . . . 0.779 HG23 ' N ' ' A' ' 128' ' ' ASN . 11.4 t -149.24 -140.87 0.1 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.455 1.097 . . . . 0.0 110.397 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 128' ' ' ASN . . . . . 0.779 ' N ' HG23 ' A' ' 127' ' ' THR . 0.4 OUTLIER -141.5 157.88 44.57 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.124 . . . . 0.0 109.331 179.997 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 129' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -54.78 137.04 45.67 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.5 1.125 . . . . 0.0 110.319 179.947 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 130' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.537 0 O-C-N 124.538 1.149 . . . . 0.0 109.334 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 102' ' ' ARG . . . . . 0.612 HH11 ' HG3' ' A' ' 102' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.363 0 N-CA-C 110.304 -0.258 . . . . 0.0 110.304 . . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 103' ' ' SER . . . . . 0.858 ' O ' HG23 ' A' ' 105' ' ' VAL . 1.5 m -109.59 131.57 54.94 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 110.015 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 104' ' ' PHE . . . . . 0.538 ' CZ ' ' HG2' ' A' ' 116' ' ' GLN . 9.2 m-85 -35.7 132.48 0.46 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.554 1.159 . . . . 0.0 111.035 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 105' ' ' VAL . . . . . 0.858 HG23 ' O ' ' A' ' 103' ' ' SER . 12.3 t -139.24 113.41 7.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.533 1.146 . . . . 0.0 109.318 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 106' ' ' CYS . . . . . 0.794 ' O ' ' N ' ' A' ' 110' ' ' THR . 42.3 t -51.15 96.95 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.539 1.149 . . . . 0.0 108.292 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 107' ' ' GLU . . . . . 0.4 ' N ' ' O ' ' A' ' 105' ' ' VAL . 5.9 pt-20 -55.63 -19.72 11.4 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.424 1.077 . . . . 0.0 110.313 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 108' ' ' VAL . . . . . 0.723 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 36.9 t -67.57 -67.05 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.565 1.165 . . . . 0.0 109.303 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 109' ' ' CYS . . . . . 1.051 ' O ' ' OG1' ' A' ' 110' ' ' THR . 22.9 p -93.76 -33.88 13.43 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.472 1.108 . . . . 0.0 108.26 -179.93 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 110' ' ' THR . . . . . 1.051 ' OG1' ' O ' ' A' ' 109' ' ' CYS . 33.0 p 95.28 36.79 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.49 1.119 . . . . 0.0 110.405 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 111' ' ' ARG . . . . . 0.471 ' HG3' ' SG ' ' A' ' 109' ' ' CYS . 78.2 mtt180 -97.5 125.06 41.97 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.419 1.074 . . . . 0.0 110.332 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 112' ' ' ALA . . . . . . . . . . . . . . . -93.46 153.3 18.55 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.493 1.121 . . . . 0.0 109.303 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 92.0 m-85 -144.06 171.44 14.26 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.449 1.093 . . . . 0.0 111.003 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -88.08 -37.44 16.25 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.482 1.113 . . . . 0.0 109.273 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 5.6 mtp180 -107.96 154.73 21.2 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.563 1.164 . . . . 0.0 110.283 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 116' ' ' GLN . . . . . 0.538 ' HG2' ' CZ ' ' A' ' 104' ' ' PHE . 0.0 OUTLIER -74.74 -36.67 62.63 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.457 1.098 . . . . 0.0 110.293 -179.952 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 117' ' ' GLU . . . . . 0.488 ' N ' ' CD ' ' A' ' 117' ' ' GLU . 3.2 mm-40 -54.54 -38.81 67.04 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.472 1.108 . . . . 0.0 110.327 179.951 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 118' ' ' HIS . . . . . 0.452 ' O ' ' CB ' ' A' ' 122' ' ' HIS . 41.1 m170 -53.49 -48.31 69.04 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.516 1.135 . . . . 0.0 109.612 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 119' ' ' LEU . . . . . 0.715 ' C ' HD12 ' A' ' 119' ' ' LEU . 0.3 OUTLIER -62.24 -62.32 1.85 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.531 1.144 . . . . 0.0 109.223 -179.986 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 120' ' ' LYS . . . . . 0.405 ' O ' ' HB2' ' A' ' 123' ' ' TYR . 6.2 tptt -46.69 -68.88 0.15 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.482 1.114 . . . . 0.0 109.287 -179.939 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 121' ' ' ARG . . . . . 0.539 ' O ' ' NE ' ' A' ' 124' ' ' ARG . 11.1 tpp180 -47.01 -34.46 5.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.5 1.125 . . . . 0.0 110.333 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 122' ' ' HIS . . . . . 0.482 ' HB3' ' O ' ' A' ' 119' ' ' LEU . 24.0 t60 -65.99 -52.44 49.41 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.53 1.144 . . . . 0.0 109.562 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 123' ' ' TYR . . . . . 0.68 ' O ' ' N ' ' A' ' 126' ' ' HIS . 0.2 OUTLIER -41.39 -39.53 1.49 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.387 1.054 . . . . 0.0 110.99 179.972 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 124' ' ' ARG . . . . . 0.547 ' O ' ' O ' ' A' ' 127' ' ' THR . 0.0 OUTLIER -32.25 -40.96 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.47 1.106 . . . . 0.0 110.26 -179.956 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 125' ' ' SER . . . . . 0.503 ' N ' ' HG2' ' A' ' 124' ' ' ARG . 3.1 p -66.21 -44.28 84.34 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 110.004 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 126' ' ' HIS . . . . . 0.68 ' N ' ' O ' ' A' ' 123' ' ' TYR . 31.5 m-70 -65.59 -8.59 20.89 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.51 1.131 . . . . 0.0 109.63 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 127' ' ' THR . . . . . 0.547 ' O ' ' O ' ' A' ' 124' ' ' ARG . 33.8 p -128.02 108.5 10.72 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.558 1.161 . . . . 0.0 110.413 179.904 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 128' ' ' ASN . . . . . 0.443 ' OD1' ' N ' ' A' ' 128' ' ' ASN . 0.5 OUTLIER -49.12 -27.62 3.61 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 109.298 179.942 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 129' ' ' GLU . . . . . . . . . . . . . 19.1 mp0 -75.76 98.91 4.24 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.485 1.115 . . . . 0.0 110.29 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 130' ' ' LYS . . . . . . . . . . . . . 3.0 tmtm? . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.553 1.158 . . . . 0.0 109.261 -179.975 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 110.307 -0.257 . . . . 0.0 110.307 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 103' ' ' SER . . . . . 0.584 ' O ' ' C ' ' A' ' 104' ' ' PHE . 0.5 OUTLIER -119.55 134.97 54.99 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.485 1.115 . . . . 0.0 110.02 -179.989 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 104' ' ' PHE . . . . . 0.584 ' C ' ' O ' ' A' ' 103' ' ' SER . 44.7 m-85 -20.82 136.28 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.476 1.11 . . . . 0.0 111.044 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 105' ' ' VAL . . . . . 0.561 ' CG2' ' O ' ' A' ' 103' ' ' SER . 4.1 t -141.73 126.71 17.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 109.247 -179.942 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 106' ' ' CYS . . . . . 0.736 ' O ' ' N ' ' A' ' 110' ' ' THR . 30.8 t -57.14 105.09 0.19 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.53 1.144 . . . . 0.0 108.321 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 3.6 mp0 -59.01 -5.19 0.59 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.544 1.152 . . . . 0.0 110.252 -179.936 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 108' ' ' VAL . . . . . 0.605 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 41.7 t -90.88 -70.4 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.468 1.105 . . . . 0.0 109.261 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 109' ' ' CYS . . . . . 0.835 ' O ' ' OG1' ' A' ' 110' ' ' THR . 30.2 p -88.22 -24.0 23.39 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.539 1.149 . . . . 0.0 108.265 -179.947 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 110' ' ' THR . . . . . 0.835 ' OG1' ' O ' ' A' ' 109' ' ' CYS . 7.7 p 85.01 28.94 0.06 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.115 . . . . 0.0 110.361 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 111' ' ' ARG . . . . . 0.467 ' O ' ' HA ' ' A' ' 105' ' ' VAL . 14.2 mtt180 -84.8 131.22 34.56 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.439 1.087 . . . . 0.0 110.25 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 112' ' ' ALA . . . . . 0.471 ' HA ' ' O ' ' A' ' 104' ' ' PHE . . . -98.86 141.7 31.31 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.53 1.143 . . . . 0.0 109.277 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 97.9 m-85 -132.02 157.88 42.97 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.471 1.107 . . . . 0.0 111.006 179.963 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -77.19 -20.68 55.07 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.577 1.173 . . . . 0.0 109.349 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 115' ' ' ARG . . . . . 0.571 ' HD3' ' CE1' ' A' ' 118' ' ' HIS . 0.0 OUTLIER -128.23 151.47 49.23 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.52 1.137 . . . . 0.0 110.254 179.989 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 116' ' ' GLN . . . . . 0.574 ' HG3' ' CE2' ' A' ' 104' ' ' PHE . 1.1 mp0 -71.54 -46.02 60.7 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.453 1.096 . . . . 0.0 110.267 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 117' ' ' GLU . . . . . 0.411 ' OE2' ' OE1' ' A' ' 116' ' ' GLN . 7.3 mm-40 -44.66 -46.33 10.16 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.495 1.122 . . . . 0.0 110.283 -179.95 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 118' ' ' HIS . . . . . 0.571 ' CE1' ' HD3' ' A' ' 115' ' ' ARG . 20.7 m170 -50.84 -49.88 57.89 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.529 1.143 . . . . 0.0 109.578 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 119' ' ' LEU . . . . . 0.642 ' C ' HD12 ' A' ' 119' ' ' LEU . 0.5 OUTLIER -59.02 -62.38 1.93 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.523 1.14 . . . . 0.0 109.273 -179.951 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 1.2 mptt -46.11 -62.52 1.3 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.545 1.153 . . . . 0.0 109.334 179.934 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 121' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -51.44 -36.63 44.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.583 1.177 . . . . 0.0 110.338 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 122' ' ' HIS . . . . . 0.435 ' HB3' ' O ' ' A' ' 119' ' ' LEU . 21.7 t60 -63.83 -54.71 30.72 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.569 1.168 . . . . 0.0 109.611 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 123' ' ' TYR . . . . . 0.728 ' O ' ' N ' ' A' ' 126' ' ' HIS . 0.2 OUTLIER -35.93 -43.4 0.32 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.489 1.118 . . . . 0.0 110.952 -179.945 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 124' ' ' ARG . . . . . 0.505 ' HG2' ' N ' ' A' ' 125' ' ' SER . 0.0 OUTLIER -39.21 -28.39 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 0.0 110.312 179.991 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 125' ' ' SER . . . . . 0.505 ' N ' ' HG2' ' A' ' 124' ' ' ARG . 20.5 p -88.19 20.77 3.06 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.114 . . . . 0.0 110.005 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 126' ' ' HIS . . . . . 0.728 ' N ' ' O ' ' A' ' 123' ' ' TYR . 12.1 m-70 -126.13 0.34 7.16 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.117 . . . . 0.0 109.674 179.918 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 127' ' ' THR . . . . . . . . . . . . . 10.5 p -137.01 105.09 5.65 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.514 1.134 . . . . 0.0 110.425 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 128' ' ' ASN . . . . . 0.437 ' OD1' ' N ' ' A' ' 128' ' ' ASN . 0.2 OUTLIER -96.61 -22.86 16.79 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.51 1.131 . . . . 0.0 109.323 -179.99 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 129' ' ' GLU . . . . . . . . . . . . . 15.2 mm-40 -42.55 128.61 4.0 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.54 1.15 . . . . 0.0 110.272 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 130' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.523 1.139 . . . . 0.0 109.331 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 110.349 -0.241 . . . . 0.0 110.349 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 103' ' ' SER . . . . . 0.575 ' O ' HG23 ' A' ' 105' ' ' VAL . 0.4 OUTLIER -174.97 146.76 0.91 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.463 1.102 . . . . 0.0 110.008 179.96 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 104' ' ' PHE . . . . . 0.64 ' CZ ' ' CD ' ' A' ' 116' ' ' GLN . 61.2 m-85 -63.69 123.02 17.79 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.507 1.129 . . . . 0.0 111.0 179.951 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 105' ' ' VAL . . . . . 0.575 HG23 ' O ' ' A' ' 103' ' ' SER . 2.6 t -127.52 126.85 68.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.477 1.11 . . . . 0.0 109.307 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 106' ' ' CYS . . . . . 0.866 ' O ' ' N ' ' A' ' 110' ' ' THR . 38.5 t -59.59 94.29 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.468 1.105 . . . . 0.0 108.272 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 7.3 pt-20 -46.62 -18.47 0.06 Allowed 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.517 1.135 . . . . 0.0 110.257 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 108' ' ' VAL . . . . . 0.653 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 50.8 t -75.48 -71.83 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.551 1.157 . . . . 0.0 109.211 -179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 109' ' ' CYS . . . . . 0.82 ' C ' HG23 ' A' ' 110' ' ' THR . 30.7 p -88.39 -22.64 23.66 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.143 . . . . 0.0 108.352 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 110' ' ' THR . . . . . 0.866 ' N ' ' O ' ' A' ' 106' ' ' CYS . 5.1 p 82.69 33.29 0.08 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.129 . . . . 0.0 110.407 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 111' ' ' ARG . . . . . 0.445 ' H ' ' HB3' ' A' ' 106' ' ' CYS . 45.7 mtt-85 -89.08 125.36 34.99 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.132 . . . . 0.0 110.303 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 112' ' ' ALA . . . . . 0.546 ' HA ' ' O ' ' A' ' 104' ' ' PHE . . . -93.17 140.49 29.46 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.556 1.16 . . . . 0.0 109.276 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 97.5 m-85 -131.02 166.63 20.59 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.548 1.155 . . . . 0.0 111.023 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -89.3 -15.53 33.26 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.521 1.138 . . . . 0.0 109.375 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 7.4 mmt85 -135.63 151.95 50.75 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.55 1.156 . . . . 0.0 110.295 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 116' ' ' GLN . . . . . 0.64 ' CD ' ' CZ ' ' A' ' 104' ' ' PHE . 3.6 mm-40 -68.65 -46.53 68.93 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 110.358 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 117' ' ' GLU . . . . . 0.429 ' N ' ' CD ' ' A' ' 117' ' ' GLU . 5.0 mm-40 -44.47 -45.28 9.08 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.491 1.119 . . . . 0.0 110.311 179.95 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 118' ' ' HIS . . . . . . . . . . . . . 29.6 m170 -53.67 -44.54 69.77 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 109.653 179.939 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 119' ' ' LEU . . . . . 0.639 ' C ' HD12 ' A' ' 119' ' ' LEU . 0.5 OUTLIER -67.89 -62.73 1.27 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.571 1.169 . . . . 0.0 109.342 -179.993 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -46.8 -56.85 5.57 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.52 1.138 . . . . 0.0 109.249 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 121' ' ' ARG . . . . . 0.652 ' O ' ' HB3' ' A' ' 124' ' ' ARG . 0.0 OUTLIER -57.34 -36.25 70.93 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.429 1.081 . . . . 0.0 110.309 -179.971 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 122' ' ' HIS . . . . . 0.438 ' C ' ' N ' ' A' ' 124' ' ' ARG . 17.4 t60 -64.06 -46.46 84.26 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.452 1.095 . . . . 0.0 109.551 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 123' ' ' TYR . . . . . 0.515 ' C ' ' H ' ' A' ' 125' ' ' SER . 0.2 OUTLIER -45.88 -20.88 0.1 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.516 1.135 . . . . 0.0 111.016 179.968 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 124' ' ' ARG . . . . . 0.652 ' HB3' ' O ' ' A' ' 121' ' ' ARG . 0.0 OUTLIER -54.83 -6.79 0.13 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.525 1.14 . . . . 0.0 110.279 -179.954 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 125' ' ' SER . . . . . 0.588 ' HB2' ' O ' ' A' ' 130' ' ' LYS . 60.7 p -113.43 17.07 18.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.442 1.089 . . . . 0.0 110.065 179.931 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 126' ' ' HIS . . . . . 0.463 ' CG ' HG11 ' A' ' 108' ' ' VAL . 14.0 m-70 -124.79 -3.49 7.71 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.537 1.148 . . . . 0.0 109.587 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 127' ' ' THR . . . . . 0.765 HG23 ' N ' ' A' ' 128' ' ' ASN . 13.6 t -140.33 -140.13 0.13 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 110.355 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 128' ' ' ASN . . . . . 0.765 ' N ' HG23 ' A' ' 127' ' ' THR . 0.0 OUTLIER -26.89 -76.49 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.516 1.135 . . . . 0.0 109.305 -179.957 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 129' ' ' GLU . . . . . 0.495 ' CB ' ' O ' ' A' ' 124' ' ' ARG . 22.0 mm-40 -66.92 152.4 45.77 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.537 1.148 . . . . 0.0 110.242 -179.934 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 130' ' ' LYS . . . . . 0.588 ' O ' ' HB2' ' A' ' 125' ' ' SER . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.483 1.114 . . . . 0.0 109.321 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.338 0 N-CA-C 110.297 -0.26 . . . . 0.0 110.297 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 103' ' ' SER . . . . . 0.619 ' O ' ' C ' ' A' ' 104' ' ' PHE . 0.6 OUTLIER -162.13 132.14 4.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 0.0 110.016 179.995 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 104' ' ' PHE . . . . . 0.619 ' C ' ' O ' ' A' ' 103' ' ' SER . 6.3 m-85 -16.15 134.53 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.47 1.106 . . . . 0.0 110.985 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 105' ' ' VAL . . . . . 0.64 ' HA ' ' O ' ' A' ' 111' ' ' ARG . 4.0 t -142.42 122.39 10.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.331 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 106' ' ' CYS . . . . . 0.832 ' O ' ' N ' ' A' ' 110' ' ' THR . 33.9 t -59.82 95.07 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.557 1.16 . . . . 0.0 108.34 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 3.8 mp0 -46.47 -17.32 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.479 1.112 . . . . 0.0 110.254 -179.911 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 108' ' ' VAL . . . . . 0.598 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 57.4 t -78.35 -73.01 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.524 1.14 . . . . 0.0 109.296 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 109' ' ' CYS . . . . . 0.6 ' SG ' ' CD ' ' A' ' 111' ' ' ARG . 23.8 p -92.43 8.16 39.84 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.602 1.189 . . . . 0.0 108.286 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 110' ' ' THR . . . . . 0.832 ' N ' ' O ' ' A' ' 106' ' ' CYS . 31.0 p 49.83 38.98 17.12 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.518 1.137 . . . . 0.0 110.383 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 111' ' ' ARG . . . . . 0.64 ' O ' ' HA ' ' A' ' 105' ' ' VAL . 1.1 mtt-85 -90.1 131.78 35.77 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.114 . . . . 0.0 110.276 -179.952 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 112' ' ' ALA . . . . . 0.562 ' HA ' ' O ' ' A' ' 104' ' ' PHE . . . -101.72 140.38 36.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.469 1.105 . . . . 0.0 109.36 179.952 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 96.6 m-85 -130.39 166.16 21.05 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.13 . . . . 0.0 110.984 -179.953 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -84.99 -16.32 41.26 Favored 'General case' 0 C--N 1.327 -0.408 0 O-C-N 124.444 1.09 . . . . 0.0 109.306 -179.958 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -132.24 152.51 51.3 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.433 1.083 . . . . 0.0 110.311 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 116' ' ' GLN . . . . . . . . . . . . . 21.5 tm0? -73.93 -46.3 45.1 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.508 1.13 . . . . 0.0 110.274 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 117' ' ' GLU . . . . . 0.433 ' N ' ' CD ' ' A' ' 117' ' ' GLU . 4.4 mm-40 -47.22 -44.66 22.76 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.11 . . . . 0.0 110.279 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 118' ' ' HIS . . . . . . . . . . . . . 31.1 m170 -50.61 -48.54 57.83 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.475 1.109 . . . . 0.0 109.561 -179.944 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 119' ' ' LEU . . . . . 0.601 ' C ' HD12 ' A' ' 119' ' ' LEU . 0.5 OUTLIER -60.84 -62.48 1.83 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.437 1.086 . . . . 0.0 109.319 -179.975 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 120' ' ' LYS . . . . . 0.502 ' O ' ' HB2' ' A' ' 123' ' ' TYR . 8.4 ttmm -39.73 -67.04 0.25 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.502 1.126 . . . . 0.0 109.356 179.944 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 121' ' ' ARG . . . . . 0.43 ' O ' ' HB3' ' A' ' 124' ' ' ARG . 0.1 OUTLIER -48.17 -47.05 35.3 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.134 . . . . 0.0 110.339 179.963 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 122' ' ' HIS . . . . . . . . . . . . . 25.3 t60 -53.39 -48.91 68.23 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.535 1.147 . . . . 0.0 109.609 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 123' ' ' TYR . . . . . 0.592 ' C ' ' H ' ' A' ' 125' ' ' SER . 0.1 OUTLIER -46.91 -41.55 16.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.505 1.128 . . . . 0.0 111.029 179.99 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 124' ' ' ARG . . . . . 0.575 ' O ' ' CD ' ' A' ' 124' ' ' ARG . 0.0 OUTLIER -50.99 -6.91 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.515 1.134 . . . . 0.0 110.325 -179.993 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 125' ' ' SER . . . . . 0.592 ' H ' ' C ' ' A' ' 123' ' ' TYR . 60.0 p -108.44 19.64 19.57 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.42 1.075 . . . . 0.0 109.965 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 126' ' ' HIS . . . . . 0.523 ' N ' ' O ' ' A' ' 123' ' ' TYR . 10.5 m-70 -119.5 -20.61 7.72 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.493 1.12 . . . . 0.0 109.613 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 127' ' ' THR . . . . . 0.855 HG23 ' N ' ' A' ' 128' ' ' ASN . 9.3 t -146.25 -137.57 0.09 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.116 . . . . 0.0 110.435 -179.943 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 128' ' ' ASN . . . . . 0.855 ' N ' HG23 ' A' ' 127' ' ' THR . 2.2 t30 177.44 76.67 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.509 1.13 . . . . 0.0 109.298 179.928 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 129' ' ' GLU . . . . . . . . . . . . . 1.5 mm-40 -114.78 129.15 56.65 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.546 1.154 . . . . 0.0 110.317 179.957 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 130' ' ' LYS . . . . . . . . . . . . . 1.5 mtpm? . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.464 1.102 . . . . 0.0 109.282 -179.981 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 2.7 ptp180 . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 110.336 -0.246 . . . . 0.0 110.336 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 103' ' ' SER . . . . . 0.824 ' O ' HG23 ' A' ' 105' ' ' VAL . 0.4 OUTLIER -53.68 119.23 4.66 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.417 1.073 . . . . 0.0 109.985 -179.97 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 104' ' ' PHE . . . . . 0.694 ' CE1' ' HB3' ' A' ' 116' ' ' GLN . 2.9 m-85 -15.46 120.6 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.531 1.144 . . . . 0.0 111.066 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 105' ' ' VAL . . . . . 0.824 HG23 ' O ' ' A' ' 103' ' ' SER . 93.4 t -129.87 130.26 66.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 0.0 109.312 -179.942 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 106' ' ' CYS . . . . . 0.707 ' O ' ' N ' ' A' ' 110' ' ' THR . 33.4 t -68.84 85.19 0.32 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.137 . . . . 0.0 108.295 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 25.0 mm-40 -42.08 -26.9 0.11 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.474 1.109 . . . . 0.0 110.243 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 108' ' ' VAL . . . . . 0.635 HG11 ' CG ' ' A' ' 126' ' ' HIS . 70.2 t -62.96 -67.96 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.529 1.143 . . . . 0.0 109.273 -179.903 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 109' ' ' CYS . . . . . 0.501 ' SG ' ' HG3' ' A' ' 111' ' ' ARG . 13.4 p -106.01 26.47 9.65 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.121 . . . . 0.0 108.311 179.947 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 110' ' ' THR . . . . . 0.707 ' N ' ' O ' ' A' ' 106' ' ' CYS . 43.9 p 32.79 60.8 0.39 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 110.496 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 111' ' ' ARG . . . . . 0.501 ' HG3' ' SG ' ' A' ' 109' ' ' CYS . 1.6 mtt-85 -114.74 129.59 56.71 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.498 1.124 . . . . 0.0 110.286 -179.926 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 112' ' ' ALA . . . . . . . . . . . . . . . -93.17 169.29 10.51 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.557 1.161 . . . . 0.0 109.244 -179.966 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 72.9 m-85 -155.95 160.76 40.38 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.558 1.161 . . . . 0.0 110.933 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -78.71 -8.7 58.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.543 1.152 . . . . 0.0 109.345 179.945 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 115' ' ' ARG . . . . . 0.538 ' CB ' ' OE1' ' A' ' 117' ' ' GLU . 15.0 mtp180 -152.54 155.76 38.03 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.512 1.133 . . . . 0.0 110.252 -179.948 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 116' ' ' GLN . . . . . 0.694 ' HB3' ' CE1' ' A' ' 104' ' ' PHE . 4.3 pt20 -68.53 -63.83 0.98 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.495 1.122 . . . . 0.0 110.372 179.958 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 117' ' ' GLU . . . . . 0.672 ' OE2' ' CD2' ' A' ' 118' ' ' HIS . 0.0 OUTLIER -30.1 -38.21 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.59 1.181 . . . . 0.0 110.321 179.993 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 118' ' ' HIS . . . . . 0.672 ' CD2' ' OE2' ' A' ' 117' ' ' GLU . 31.5 m170 -55.87 -48.33 75.75 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.51 1.131 . . . . 0.0 109.611 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 119' ' ' LEU . . . . . 0.676 HD11 ' CD2' ' A' ' 123' ' ' TYR . 0.6 OUTLIER -58.74 -63.1 1.41 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.541 1.151 . . . . 0.0 109.303 179.968 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 1.1 tppm? -41.68 -62.68 0.84 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.542 1.151 . . . . 0.0 109.322 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 121' ' ' ARG . . . . . 0.46 ' O ' ' HB3' ' A' ' 124' ' ' ARG . 0.0 OUTLIER -53.01 -33.43 51.68 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.488 1.117 . . . . 0.0 110.3 -179.999 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 122' ' ' HIS . . . . . 0.454 ' O ' ' OG ' ' A' ' 125' ' ' SER . 21.8 t60 -70.45 -51.08 31.84 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.556 1.16 . . . . 0.0 109.654 179.958 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 123' ' ' TYR . . . . . 0.742 ' O ' ' N ' ' A' ' 126' ' ' HIS . 0.2 OUTLIER -37.29 -37.7 0.19 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.56 1.163 . . . . 0.0 110.996 179.967 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 124' ' ' ARG . . . . . 0.46 ' HB3' ' O ' ' A' ' 121' ' ' ARG . 0.0 OUTLIER -41.07 -37.23 0.81 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.585 1.178 . . . . 0.0 110.297 -179.967 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 125' ' ' SER . . . . . 0.454 ' OG ' ' O ' ' A' ' 122' ' ' HIS . 3.1 p -71.21 -0.15 9.19 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.545 1.153 . . . . 0.0 109.978 -179.942 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 126' ' ' HIS . . . . . 0.742 ' N ' ' O ' ' A' ' 123' ' ' TYR . 32.2 m-70 -114.76 -7.72 12.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.443 1.089 . . . . 0.0 109.571 179.956 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 127' ' ' THR . . . . . . . . . . . . . 32.4 p -131.23 107.24 8.85 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.426 1.079 . . . . 0.0 110.353 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 128' ' ' ASN . . . . . 0.647 HD22 ' HG2' ' A' ' 129' ' ' GLU . 7.5 t30 -179.35 -65.95 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.505 1.128 . . . . 0.0 109.3 179.947 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 129' ' ' GLU . . . . . 0.647 ' HG2' HD22 ' A' ' 128' ' ' ASN . 2.1 mm-40 -81.35 126.49 31.65 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.485 1.116 . . . . 0.0 110.317 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 130' ' ' LYS . . . . . . . . . . . . . 1.2 mtmt . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.561 1.163 . . . . 0.0 109.303 179.958 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 20.2 ttp180 . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 110.315 -0.254 . . . . 0.0 110.315 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 103' ' ' SER . . . . . 0.652 ' O ' ' C ' ' A' ' 104' ' ' PHE . 0.6 OUTLIER -46.75 123.02 4.67 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.446 1.091 . . . . 0.0 109.989 -179.923 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 104' ' ' PHE . . . . . 0.652 ' C ' ' O ' ' A' ' 103' ' ' SER . 4.6 m-85 -9.79 121.34 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.483 1.115 . . . . 0.0 111.012 180.0 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 105' ' ' VAL . . . . . 0.501 ' CG2' ' O ' ' A' ' 103' ' ' SER . 13.8 t -131.45 120.82 46.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.487 1.117 . . . . 0.0 109.301 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 106' ' ' CYS . . . . . 0.748 ' O ' ' N ' ' A' ' 110' ' ' THR . 19.3 t -58.99 91.59 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.512 1.132 . . . . 0.0 108.316 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 1.4 pt-20 -46.7 -22.55 0.31 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.473 1.108 . . . . 0.0 110.306 -179.941 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 108' ' ' VAL . . . . . 0.594 HG11 ' CG ' ' A' ' 126' ' ' HIS . 78.4 t -68.56 -72.6 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.438 1.087 . . . . 0.0 109.291 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 109' ' ' CYS . . . . . 0.562 ' SG ' ' HG3' ' A' ' 111' ' ' ARG . 17.8 p -97.66 18.98 14.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.453 1.096 . . . . 0.0 108.323 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 110' ' ' THR . . . . . 0.748 ' N ' ' O ' ' A' ' 106' ' ' CYS . 38.8 p 38.07 57.17 1.61 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 0.0 110.425 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 111' ' ' ARG . . . . . 0.562 ' HG3' ' SG ' ' A' ' 109' ' ' CYS . 78.4 mtt180 -111.84 130.54 55.78 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 110.315 179.974 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 112' ' ' ALA . . . . . . . . . . . . . . . -98.06 155.18 17.24 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.566 1.166 . . . . 0.0 109.307 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 89.3 m-85 -145.86 157.63 43.9 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.454 1.096 . . . . 0.0 110.997 179.92 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -79.0 -3.11 43.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 109.307 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 1.1 mtt-85 -146.6 153.08 39.92 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.119 . . . . 0.0 110.282 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 116' ' ' GLN . . . . . 0.417 ' OE1' ' CD2' ' A' ' 104' ' ' PHE . 8.1 tt0 -74.85 -45.3 44.05 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.483 1.115 . . . . 0.0 110.276 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 117' ' ' GLU . . . . . 0.478 ' N ' ' OE1' ' A' ' 117' ' ' GLU . 0.8 OUTLIER -44.92 -45.62 10.5 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.405 1.065 . . . . 0.0 110.242 -179.977 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 118' ' ' HIS . . . . . . . . . . . . . 25.4 m170 -49.9 -48.17 51.71 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.505 1.128 . . . . 0.0 109.575 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 119' ' ' LEU . . . . . 0.607 ' C ' HD12 ' A' ' 119' ' ' LEU . 0.6 OUTLIER -59.15 -63.1 1.42 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.555 1.159 . . . . 0.0 109.277 -179.978 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -44.65 -65.86 0.47 Allowed 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.552 1.157 . . . . 0.0 109.317 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 121' ' ' ARG . . . . . 0.488 ' HD3' ' CZ ' ' A' ' 124' ' ' ARG . 0.1 OUTLIER -49.83 -35.3 22.55 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.11 . . . . 0.0 110.328 179.983 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 122' ' ' HIS . . . . . 0.439 ' O ' ' HD2' ' A' ' 124' ' ' ARG . 20.4 t60 -67.08 -52.78 37.85 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.553 1.158 . . . . 0.0 109.604 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 123' ' ' TYR . . . . . 0.663 ' O ' ' N ' ' A' ' 126' ' ' HIS . 0.2 OUTLIER -36.81 -34.22 0.07 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.521 1.138 . . . . 0.0 111.018 179.967 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 124' ' ' ARG . . . . . 0.504 ' CD ' ' N ' ' A' ' 125' ' ' SER . 0.0 OUTLIER -46.04 -28.69 1.24 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.415 1.072 . . . . 0.0 110.25 -179.975 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 125' ' ' SER . . . . . 0.504 ' N ' ' CD ' ' A' ' 124' ' ' ARG . 4.0 p -83.35 8.22 14.29 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.528 1.142 . . . . 0.0 109.949 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 126' ' ' HIS . . . . . 0.663 ' N ' ' O ' ' A' ' 123' ' ' TYR . 21.6 m-70 -118.63 -12.76 9.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 0.0 109.599 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 127' ' ' THR . . . . . 0.698 HG23 ' N ' ' A' ' 128' ' ' ASN . 12.2 t -161.41 -136.63 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.457 1.098 . . . . 0.0 110.454 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 128' ' ' ASN . . . . . 0.698 ' N ' HG23 ' A' ' 127' ' ' THR . 5.6 m120 -36.21 112.02 0.16 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.119 . . . . 0.0 109.257 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 129' ' ' GLU . . . . . . . . . . . . . 2.5 mm-40 -87.5 105.88 17.61 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.467 1.104 . . . . 0.0 110.313 179.954 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 130' ' ' LYS . . . . . . . . . . . . . 1.8 pttp . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.138 . . . . 0.0 109.326 179.945 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 110.297 -0.26 . . . . 0.0 110.297 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -139.31 151.35 46.34 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.445 1.091 . . . . 0.0 110.027 179.962 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 104' ' ' PHE . . . . . 0.537 ' O ' ' HA ' ' A' ' 112' ' ' ALA . 59.4 m-85 -74.03 117.55 15.96 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.482 1.114 . . . . 0.0 111.046 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 105' ' ' VAL . . . . . 0.503 ' HA ' ' O ' ' A' ' 111' ' ' ARG . 2.4 t -121.15 133.38 67.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 109.267 -179.957 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 106' ' ' CYS . . . . . 0.657 ' O ' ' N ' ' A' ' 110' ' ' THR . 33.6 t -65.18 107.7 1.65 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.132 . . . . 0.0 108.236 -179.962 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 4.2 mp0 -58.24 -4.26 0.34 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.476 1.11 . . . . 0.0 110.272 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 108' ' ' VAL . . . . . 0.553 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 55.3 t -95.24 -69.25 0.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.465 1.103 . . . . 0.0 109.276 179.932 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 109' ' ' CYS . . . . . 0.498 ' O ' ' C ' ' A' ' 110' ' ' THR . 20.7 p -99.57 24.04 8.72 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.537 1.148 . . . . 0.0 108.315 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 110' ' ' THR . . . . . 0.657 ' N ' ' O ' ' A' ' 106' ' ' CYS . 29.3 p 30.91 56.48 0.22 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.45 1.094 . . . . 0.0 110.361 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 111' ' ' ARG . . . . . 0.503 ' O ' ' HA ' ' A' ' 105' ' ' VAL . 46.0 mtp180 -107.94 122.08 46.1 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.536 1.148 . . . . 0.0 110.29 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 112' ' ' ALA . . . . . 0.537 ' HA ' ' O ' ' A' ' 104' ' ' PHE . . . -89.33 140.66 29.27 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.494 1.121 . . . . 0.0 109.333 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 90.0 m-85 -128.9 167.73 16.97 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 110.937 -179.954 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -89.82 -17.02 28.93 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.456 1.098 . . . . 0.0 109.284 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 10.6 mmm180 -133.72 152.91 52.0 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.561 1.163 . . . . 0.0 110.363 179.928 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 116' ' ' GLN . . . . . 0.445 ' HG3' ' CE2' ' A' ' 104' ' ' PHE . 1.5 mp0 -69.27 -48.09 62.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.495 1.122 . . . . 0.0 110.296 -179.969 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 117' ' ' GLU . . . . . 0.437 ' N ' ' CD ' ' A' ' 117' ' ' GLU . 4.5 mm-40 -46.83 -44.23 19.17 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.544 1.152 . . . . 0.0 110.293 -179.963 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 118' ' ' HIS . . . . . . . . . . . . . 33.7 m170 -50.55 -48.32 57.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.586 1.179 . . . . 0.0 109.626 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 119' ' ' LEU . . . . . 0.577 ' C ' HD12 ' A' ' 119' ' ' LEU . 0.6 OUTLIER -64.4 -62.39 1.63 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.485 1.115 . . . . 0.0 109.281 -179.99 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -45.95 -62.41 1.33 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.108 . . . . 0.0 109.317 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 121' ' ' ARG . . . . . 0.497 ' O ' ' HB3' ' A' ' 124' ' ' ARG . 0.0 OUTLIER -51.92 -34.11 40.13 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.546 1.154 . . . . 0.0 110.273 179.977 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 122' ' ' HIS . . . . . 0.468 ' HB3' ' O ' ' A' ' 119' ' ' LEU . 19.1 t60 -66.32 -53.96 30.31 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.543 1.152 . . . . 0.0 109.621 -179.964 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 123' ' ' TYR . . . . . 0.656 ' O ' ' N ' ' A' ' 126' ' ' HIS . 0.2 OUTLIER -37.3 -36.38 0.14 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.502 1.126 . . . . 0.0 111.045 179.978 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 124' ' ' ARG . . . . . 0.56 ' C ' ' CD ' ' A' ' 124' ' ' ARG . 0.0 OUTLIER -45.53 -32.39 2.23 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.483 1.115 . . . . 0.0 110.311 179.972 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 125' ' ' SER . . . . . 0.425 ' N ' ' HG3' ' A' ' 124' ' ' ARG . 10.0 p -73.86 -8.97 58.08 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 110.012 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 126' ' ' HIS . . . . . 0.656 ' N ' ' O ' ' A' ' 123' ' ' TYR . 26.8 m-70 -101.43 -8.33 22.09 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.504 1.127 . . . . 0.0 109.576 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 127' ' ' THR . . . . . . . . . . . . . 1.3 m -63.8 0.51 0.81 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.51 1.131 . . . . 0.0 110.45 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 128' ' ' ASN . . . . . 0.499 ' H ' ' C ' ' A' ' 126' ' ' HIS . 1.0 OUTLIER -134.92 102.23 5.16 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.504 1.128 . . . . 0.0 109.295 179.987 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 129' ' ' GLU . . . . . . . . . . . . . 2.2 mm-40 -75.74 138.0 40.97 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.529 1.143 . . . . 0.0 110.314 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 130' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.488 1.117 . . . . 0.0 109.331 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 102' ' ' ARG . . . . . 0.431 ' O ' ' CD ' ' A' ' 102' ' ' ARG . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.345 0 N-CA-C 110.346 -0.242 . . . . 0.0 110.346 . . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 103' ' ' SER . . . . . 0.783 ' O ' HG23 ' A' ' 105' ' ' VAL . 0.5 OUTLIER -141.53 145.38 35.08 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.448 1.093 . . . . 0.0 110.011 -179.988 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 104' ' ' PHE . . . . . 0.588 ' CZ ' ' HG2' ' A' ' 116' ' ' GLN . 49.0 m-85 -49.98 129.43 20.51 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.409 1.068 . . . . 0.0 111.043 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 105' ' ' VAL . . . . . 0.783 HG23 ' O ' ' A' ' 103' ' ' SER . 3.4 t -135.76 124.0 37.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.53 0 O-C-N 124.488 1.118 . . . . 0.0 109.382 179.941 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 106' ' ' CYS . . . . . 0.771 ' O ' ' N ' ' A' ' 110' ' ' THR . 27.2 t -61.06 92.04 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.533 1.146 . . . . 0.0 108.279 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 13.7 pt-20 -45.02 -21.0 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.475 1.109 . . . . 0.0 110.281 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 108' ' ' VAL . . . . . 0.561 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 70.9 t -73.11 -70.78 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 109.277 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 109' ' ' CYS . . . . . 0.499 ' SG ' ' CG ' ' A' ' 111' ' ' ARG . 17.4 p -99.18 20.65 13.1 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.13 . . . . 0.0 108.307 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 110' ' ' THR . . . . . 0.771 ' N ' ' O ' ' A' ' 106' ' ' CYS . 42.2 p 35.91 56.06 0.97 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.457 1.098 . . . . 0.0 110.38 179.934 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 111' ' ' ARG . . . . . 0.499 ' CG ' ' SG ' ' A' ' 109' ' ' CYS . 6.3 mtp180 -108.8 123.68 49.42 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 110.293 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 112' ' ' ALA . . . . . 0.57 ' HA ' ' O ' ' A' ' 104' ' ' PHE . . . -93.24 140.4 29.58 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.509 1.131 . . . . 0.0 109.38 179.939 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 85.7 m-85 -130.27 164.15 25.21 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.585 1.178 . . . . 0.0 111.001 179.946 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -86.04 -14.43 44.44 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.512 1.133 . . . . 0.0 109.342 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 115' ' ' ARG . . . . . 0.59 ' CB ' ' OE1' ' A' ' 117' ' ' GLU . 20.8 mtt85 -134.49 156.56 48.4 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 110.296 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 116' ' ' GLN . . . . . 0.588 ' HG2' ' CZ ' ' A' ' 104' ' ' PHE . 0.5 OUTLIER -75.44 -56.76 4.39 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.444 1.09 . . . . 0.0 110.294 179.989 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 117' ' ' GLU . . . . . 0.76 ' N ' ' OE1' ' A' ' 117' ' ' GLU . 0.0 OUTLIER -38.66 -41.71 0.72 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.122 . . . . 0.0 110.271 -179.988 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 118' ' ' HIS . . . . . 0.656 ' CD2' ' OE2' ' A' ' 117' ' ' GLU . 29.4 m170 -54.4 -47.95 72.14 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.468 1.105 . . . . 0.0 109.633 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 119' ' ' LEU . . . . . 0.661 ' C ' HD12 ' A' ' 119' ' ' LEU . 0.4 OUTLIER -62.91 -62.08 1.96 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.129 . . . . 0.0 109.38 179.956 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 16.5 tptt -47.5 -61.04 2.12 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.532 1.145 . . . . 0.0 109.26 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 121' ' ' ARG . . . . . 0.558 ' O ' ' HD3' ' A' ' 124' ' ' ARG . 0.7 OUTLIER -53.58 -29.98 39.98 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.446 1.091 . . . . 0.0 110.316 -179.987 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 122' ' ' HIS . . . . . 0.518 ' O ' ' HD3' ' A' ' 124' ' ' ARG . 17.0 t60 -71.4 -49.82 38.18 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.569 1.168 . . . . 0.0 109.684 179.926 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 123' ' ' TYR . . . . . 0.632 ' O ' ' N ' ' A' ' 126' ' ' HIS . 0.2 OUTLIER -39.91 -26.2 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.385 1.053 . . . . 0.0 111.011 179.936 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 124' ' ' ARG . . . . . 0.558 ' HD3' ' O ' ' A' ' 121' ' ' ARG . 0.0 OUTLIER -46.96 -32.82 4.13 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.52 1.138 . . . . 0.0 110.345 -179.967 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 125' ' ' SER . . . . . 0.435 ' N ' ' HG2' ' A' ' 124' ' ' ARG . 11.1 p -83.48 10.28 9.28 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.535 1.147 . . . . 0.0 110.028 179.955 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 126' ' ' HIS . . . . . 0.632 ' N ' ' O ' ' A' ' 123' ' ' TYR . 14.8 m-70 -119.95 6.28 10.87 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.494 1.121 . . . . 0.0 109.594 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 127' ' ' THR . . . . . 0.579 HG22 ' C ' ' A' ' 126' ' ' HIS . 0.1 OUTLIER 171.62 139.82 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.113 . . . . 0.0 110.42 -179.961 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 128' ' ' ASN . . . . . 0.427 ' O ' ' C ' ' A' ' 129' ' ' GLU . 17.2 p-10 -103.47 42.82 1.13 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 109.317 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 129' ' ' GLU . . . . . 0.427 ' C ' ' O ' ' A' ' 128' ' ' ASN . 3.2 mm-40 -36.52 129.4 0.76 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.549 1.156 . . . . 0.0 110.273 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 130' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.467 1.104 . . . . 0.0 109.277 179.968 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 stop_ save_