data_1arf_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 1arf _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 ' 104' ' ' PHE . . . . . . . . . . . . . 52.2 m-85 . . . . . 0 N--CA 1.453 -0.302 0 CA-C-O 120.481 0.181 . . . . 0.0 111.023 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 105' ' ' VAL . . . . . 0.587 ' HA ' ' HA ' ' A' ' 112' ' ' ALA . 2.6 t -117.97 140.81 39.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.478 1.111 . . . . 0.0 109.318 -179.955 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 106' ' ' CYS . . . . . 0.723 ' O ' ' N ' ' A' ' 110' ' ' THR . 47.9 t -80.78 105.72 12.23 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.494 1.121 . . . . 0.0 108.348 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 107' ' ' GLU . . . . . 0.409 ' OE2' ' OH ' ' A' ' 123' ' ' TYR . 3.0 pt-20 -53.44 -12.3 0.43 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.441 1.088 . . . . 0.0 110.312 -179.949 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 108' ' ' VAL . . . . . 0.643 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 21.3 t -81.57 -68.1 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.485 1.116 . . . . 0.0 109.376 179.931 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 109' ' ' CYS . . . . . 0.851 ' SG ' ' HB2' ' A' ' 111' ' ' ARG . 29.7 p -98.38 17.3 19.17 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.475 1.109 . . . . 0.0 108.288 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 110' ' ' THR . . . . . 0.723 ' N ' ' O ' ' A' ' 106' ' ' CYS . 22.8 p 41.39 23.48 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 110.417 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 111' ' ' ARG . . . . . 0.851 ' HB2' ' SG ' ' A' ' 109' ' ' CYS . 0.2 OUTLIER -84.27 133.45 34.56 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.456 1.097 . . . . 0.0 110.26 -179.945 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 112' ' ' ALA . . . . . 0.587 ' HA ' ' HA ' ' A' ' 105' ' ' VAL . . . -97.95 151.06 20.67 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.445 1.09 . . . . 0.0 109.255 -179.969 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 60.2 m-85 -129.92 174.26 9.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 110.993 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 114' ' ' ALA . . . . . 0.457 ' C ' ' HG3' ' A' ' 115' ' ' ARG . . . -88.34 -15.69 34.98 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.439 1.087 . . . . 0.0 109.331 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 115' ' ' ARG . . . . . 0.457 ' HG3' ' C ' ' A' ' 114' ' ' ALA . 9.7 mtt-85 -151.25 148.8 28.64 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.123 . . . . 0.0 110.312 179.943 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 116' ' ' GLN . . . . . 0.433 ' O ' ' HB3' ' A' ' 119' ' ' LEU . 34.8 tt0 -63.42 -32.24 73.62 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.52 1.138 . . . . 0.0 110.251 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 117' ' ' GLU . . . . . 0.415 ' OE1' ' CA ' ' A' ' 117' ' ' GLU . 3.2 tp10 -46.58 -62.82 1.2 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.518 1.137 . . . . 0.0 110.261 -179.927 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 118' ' ' TYR . . . . . 0.408 ' N ' ' HG3' ' A' ' 117' ' ' GLU . 19.7 m-85 -52.56 -31.13 34.35 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.496 1.122 . . . . 0.0 110.929 -179.915 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 119' ' ' LEU . . . . . 0.54 HD13 ' C ' ' A' ' 119' ' ' LEU . 1.1 tp -70.08 -63.46 1.08 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.45 1.094 . . . . 0.0 109.323 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 1.8 tttm -42.2 -52.43 4.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 0.0 109.287 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 121' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -64.44 -49.68 70.51 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.578 1.174 . . . . 0.0 110.323 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 122' ' ' HIS . . . . . 0.404 ' CB ' ' O ' ' A' ' 118' ' ' TYR . 8.5 t60 -48.44 -35.48 12.93 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.48 1.113 . . . . 0.0 109.598 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 123' ' ' TYR . . . . . 0.409 ' OH ' ' OE2' ' A' ' 107' ' ' GLU . 0.1 OUTLIER -62.34 -26.88 68.68 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.514 1.134 . . . . 0.0 111.047 179.975 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.32 -16.72 62.73 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.526 1.141 . . . . 0.0 110.28 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 59.8 p -90.54 -0.36 57.64 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.463 1.102 . . . . 0.0 110.03 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 126' ' ' HIS . . . . . 0.622 ' CG ' HG11 ' A' ' 108' ' ' VAL . 21.3 m-70 . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 109.578 -179.932 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 104' ' ' PHE . . . . . 0.499 ' CE2' ' HB2' ' A' ' 116' ' ' GLN . 83.1 m-85 . . . . . 0 N--CA 1.453 -0.319 0 CA-C-O 120.547 0.213 . . . . 0.0 110.995 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 105' ' ' VAL . . . . . 0.589 ' CG1' ' O ' ' A' ' 110' ' ' THR . 4.1 t -103.85 142.38 17.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.504 1.127 . . . . 0.0 109.298 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 106' ' ' CYS . . . . . 0.709 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 41.6 t -85.11 103.09 13.79 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.536 1.147 . . . . 0.0 108.323 179.916 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 4.2 mp0 -54.24 -11.96 0.57 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.526 1.141 . . . . 0.0 110.29 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 108' ' ' VAL . . . . . 0.709 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 21.5 t -79.96 -66.66 0.66 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.465 1.103 . . . . 0.0 109.279 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 109' ' ' CYS . . . . . 0.802 ' O ' ' CB ' ' A' ' 110' ' ' THR . 26.4 p -92.54 -61.71 1.55 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.55 1.156 . . . . 0.0 108.318 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 110' ' ' THR . . . . . 0.802 ' CB ' ' O ' ' A' ' 109' ' ' CYS . 5.0 t 138.01 -17.27 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.531 1.144 . . . . 0.0 110.392 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 111' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -53.08 121.75 8.04 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.563 1.164 . . . . 0.0 110.33 -179.967 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 112' ' ' ALA . . . . . 0.467 ' HA ' ' HA ' ' A' ' 105' ' ' VAL . . . -84.98 167.42 15.88 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.45 1.094 . . . . 0.0 109.281 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 68.9 m-85 -147.85 176.61 10.0 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 111.036 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -88.39 -53.26 4.76 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.469 1.106 . . . . 0.0 109.353 179.934 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 4.1 mtt180 -115.42 144.81 43.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 110.311 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 116' ' ' GLN . . . . . 0.499 ' HB2' ' CE2' ' A' ' 104' ' ' PHE . 11.7 tt0 -53.94 -35.71 62.01 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.489 1.118 . . . . 0.0 110.321 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -43.23 -58.22 2.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 110.301 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 118' ' ' TYR . . . . . . . . . . . . . 21.4 m-85 -58.24 -29.28 65.63 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.526 1.141 . . . . 0.0 110.94 -179.964 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 119' ' ' LEU . . . . . 0.435 ' C ' ' CD1' ' A' ' 119' ' ' LEU . 0.3 OUTLIER -78.92 -58.32 3.3 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 0.0 109.309 179.97 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 120' ' ' LYS . . . . . 0.464 ' N ' ' O ' ' A' ' 116' ' ' GLN . 0.0 OUTLIER -48.54 -42.36 33.11 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.454 1.096 . . . . 0.0 109.338 -179.992 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 121' ' ' ARG . . . . . 0.478 ' O ' ' HB3' ' A' ' 124' ' ' ARG . 0.7 OUTLIER -68.78 -50.29 51.54 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.456 1.098 . . . . 0.0 110.285 179.962 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 122' ' ' HIS . . . . . 0.4 ' O ' ' OG ' ' A' ' 125' ' ' SER . 9.1 t60 -52.18 -34.15 43.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 0.0 109.561 -179.959 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 123' ' ' TYR . . . . . 0.572 ' CE1' ' CG2' ' A' ' 108' ' ' VAL . 0.1 OUTLIER -60.45 -26.2 66.57 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.494 1.121 . . . . 0.0 110.952 -179.986 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 124' ' ' ARG . . . . . 0.478 ' HB3' ' O ' ' A' ' 121' ' ' ARG . 9.7 ttp-105 -64.57 -30.99 72.01 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 110.314 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 125' ' ' SER . . . . . 0.4 ' OG ' ' O ' ' A' ' 122' ' ' HIS . 96.5 p -73.36 -7.36 51.31 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 0.0 110.021 179.956 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 126' ' ' HIS . . . . . 0.614 ' CE1' HG12 ' A' ' 108' ' ' VAL . 24.0 m-70 . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.518 1.136 . . . . 0.0 109.644 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 104' ' ' PHE . . . . . . . . . . . . . 98.6 m-85 . . . . . 0 N--CA 1.453 -0.318 0 CA-C-O 120.558 0.218 . . . . 0.0 111.012 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 105' ' ' VAL . . . . . 0.511 ' HA ' ' HA ' ' A' ' 112' ' ' ALA . 2.5 t -103.27 143.43 15.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.438 1.087 . . . . 0.0 109.264 -179.954 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 106' ' ' CYS . . . . . 0.706 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 51.1 t -75.47 93.37 2.96 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.471 1.107 . . . . 0.0 108.314 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 4.0 mm-40 -43.21 -23.41 0.05 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.467 1.104 . . . . 0.0 110.339 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 108' ' ' VAL . . . . . 0.706 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 50.6 t -67.25 -65.63 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.503 1.127 . . . . 0.0 109.278 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 109' ' ' CYS . . . . . 0.717 ' O ' ' CB ' ' A' ' 110' ' ' THR . 27.2 p -95.39 -44.31 7.62 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.58 1.175 . . . . 0.0 108.296 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 110' ' ' THR . . . . . 0.717 ' CB ' ' O ' ' A' ' 109' ' ' CYS . 1.5 t 99.67 39.42 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.506 1.129 . . . . 0.0 110.421 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 111' ' ' ARG . . . . . . . . . . . . . 21.4 mtm180 -103.64 90.72 3.75 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.508 1.13 . . . . 0.0 110.217 -179.936 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 112' ' ' ALA . . . . . 0.511 ' HA ' ' HA ' ' A' ' 105' ' ' VAL . . . -54.51 141.89 29.54 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.523 1.14 . . . . 0.0 109.303 179.961 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 69.2 m-85 -120.23 -87.59 0.64 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.471 1.107 . . . . 0.0 111.026 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . 175.18 -54.27 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.424 1.077 . . . . 0.0 109.288 179.965 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 115' ' ' ARG . . . . . 0.415 ' C ' ' N ' ' A' ' 117' ' ' GLU . 0.9 OUTLIER -113.24 134.74 54.44 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.569 1.168 . . . . 0.0 110.328 179.939 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 116' ' ' GLN . . . . . 0.425 ' O ' ' HG2' ' A' ' 116' ' ' GLN . 0.4 OUTLIER -46.69 -23.0 0.35 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.527 1.142 . . . . 0.0 110.33 179.972 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 117' ' ' GLU . . . . . 0.421 ' CG ' ' N ' ' A' ' 118' ' ' TYR . 0.1 OUTLIER -56.93 -69.23 0.16 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.461 1.101 . . . . 0.0 110.267 179.981 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 118' ' ' TYR . . . . . 0.421 ' N ' ' CG ' ' A' ' 117' ' ' GLU . 31.1 m-85 -49.73 -36.19 24.73 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.487 1.117 . . . . 0.0 111.005 -179.951 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 119' ' ' LEU . . . . . 0.524 HD13 ' CD2' ' A' ' 123' ' ' TYR . 0.3 OUTLIER -71.19 -50.92 28.07 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.518 1.136 . . . . 0.0 109.317 -179.984 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 120' ' ' LYS . . . . . 0.421 ' HB2' ' O ' ' A' ' 116' ' ' GLN . 0.1 OUTLIER -55.37 -50.16 70.41 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.607 1.192 . . . . 0.0 109.312 179.97 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 121' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -60.02 -55.16 37.37 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.513 1.133 . . . . 0.0 110.315 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 122' ' ' HIS . . . . . . . . . . . . . 7.7 t60 -49.76 -35.15 21.35 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.543 1.152 . . . . 0.0 109.585 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 123' ' ' TYR . . . . . 0.524 ' CD2' HD13 ' A' ' 119' ' ' LEU . 0.1 OUTLIER -60.42 -17.63 45.53 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.461 1.101 . . . . 0.0 111.04 179.972 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 124' ' ' ARG . . . . . 0.505 ' O ' ' CD ' ' A' ' 124' ' ' ARG . 0.0 OUTLIER -70.22 -28.13 65.03 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 110.326 179.964 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 90.4 p -76.86 -4.29 42.93 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.553 1.158 . . . . 0.0 110.008 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 126' ' ' HIS . . . . . 0.546 ' CG ' HG11 ' A' ' 108' ' ' VAL . 30.1 m-70 . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 0.0 109.584 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 104' ' ' PHE . . . . . 0.572 ' CD1' ' O ' ' A' ' 114' ' ' ALA . 55.7 m-85 . . . . . 0 N--CA 1.453 -0.285 0 CA-C-O 120.444 0.164 . . . . 0.0 111.037 . . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 105' ' ' VAL . . . . . 0.451 ' CG1' ' O ' ' A' ' 110' ' ' THR . 20.2 t -114.13 134.66 56.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.495 1.122 . . . . 0.0 109.35 179.94 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 106' ' ' CYS . . . . . 0.545 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 49.3 t -64.83 120.28 12.21 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.477 1.111 . . . . 0.0 108.265 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 61.9 mm-40 -74.8 3.84 7.39 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.575 1.172 . . . . 0.0 110.27 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 108' ' ' VAL . . . . . 0.643 HG22 ' CE1' ' A' ' 123' ' ' TYR . 28.4 t -96.44 -63.22 1.63 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.525 1.141 . . . . 0.0 109.301 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 109' ' ' CYS . . . . . 1.13 ' O ' ' OG1' ' A' ' 110' ' ' THR . 22.3 p -91.94 -53.87 4.09 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.111 . . . . 0.0 108.289 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 110' ' ' THR . . . . . 1.13 ' OG1' ' O ' ' A' ' 109' ' ' CYS . 16.3 p 123.61 4.23 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.575 1.172 . . . . 0.0 110.492 -179.929 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 111' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -77.51 129.48 35.75 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.479 1.112 . . . . 0.0 110.284 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 112' ' ' ALA . . . . . 0.44 ' HA ' ' HA ' ' A' ' 105' ' ' VAL . . . -94.53 158.54 15.5 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.466 1.104 . . . . 0.0 109.287 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 86.9 m-85 -132.54 -95.26 0.33 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.515 1.135 . . . . 0.0 111.042 179.936 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 114' ' ' ALA . . . . . 0.572 ' O ' ' CD1' ' A' ' 104' ' ' PHE . . . -175.94 -60.62 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.444 1.09 . . . . 0.0 109.34 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 3.7 mtt180 -110.63 135.94 50.49 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.489 1.118 . . . . 0.0 110.308 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 116' ' ' GLN . . . . . 0.451 ' O ' ' N ' ' A' ' 120' ' ' LYS . 1.4 tt0 -44.76 -35.61 2.79 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 110.371 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -41.79 -51.89 4.09 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.549 1.155 . . . . 0.0 110.333 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 118' ' ' TYR . . . . . . . . . . . . . 47.2 m-85 -70.36 -38.85 74.86 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.445 1.091 . . . . 0.0 110.967 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 119' ' ' LEU . . . . . 0.456 ' O ' HD13 ' A' ' 119' ' ' LEU . 0.3 OUTLIER -64.44 -56.71 12.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.465 1.103 . . . . 0.0 109.318 179.96 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 120' ' ' LYS . . . . . 0.77 ' HG3' ' N ' ' A' ' 121' ' ' ARG . 0.0 OUTLIER -52.13 -45.4 64.96 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.491 1.119 . . . . 0.0 109.401 179.95 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 121' ' ' ARG . . . . . 0.77 ' N ' ' HG3' ' A' ' 120' ' ' LYS . 4.0 tpt180 -66.25 -49.11 68.31 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.547 1.154 . . . . 0.0 110.342 179.953 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 122' ' ' HIS . . . . . . . . . . . . . 11.1 t60 -48.94 -25.84 2.16 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.415 1.072 . . . . 0.0 109.64 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 123' ' ' TYR . . . . . 0.643 ' CE1' HG22 ' A' ' 108' ' ' VAL . 0.2 OUTLIER -73.72 -5.18 39.03 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.501 1.126 . . . . 0.0 110.977 -180.0 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 124' ' ' ARG . . . . . 0.444 ' N ' ' O ' ' A' ' 121' ' ' ARG . 0.0 OUTLIER -66.56 -41.68 88.24 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.53 1.144 . . . . 0.0 110.325 179.986 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 34.3 p -67.64 -35.49 79.0 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.447 1.092 . . . . 0.0 109.98 179.946 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 126' ' ' HIS . . . . . 0.405 ' CE1' HG12 ' A' ' 108' ' ' VAL . 23.7 m-70 . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.133 . . . . 0.0 109.59 -179.949 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 104' ' ' PHE . . . . . 0.53 ' CE1' ' HB2' ' A' ' 116' ' ' GLN . 66.0 m-85 . . . . . 0 N--CA 1.453 -0.309 0 CA-C-O 120.567 0.223 . . . . 0.0 111.005 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 105' ' ' VAL . . . . . 0.627 ' HA ' ' HA ' ' A' ' 112' ' ' ALA . 3.4 t -99.16 142.25 15.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 109.284 179.966 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 106' ' ' CYS . . . . . 0.807 ' O ' ' N ' ' A' ' 110' ' ' THR . 41.3 t -86.55 103.46 15.08 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.495 1.122 . . . . 0.0 108.357 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 18.9 mm-40 -49.39 -14.85 0.11 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.516 1.135 . . . . 0.0 110.295 -179.938 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 108' ' ' VAL . . . . . 0.65 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 14.6 t -78.02 -73.77 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.436 1.085 . . . . 0.0 109.306 179.945 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 109' ' ' CYS . . . . . 0.779 ' O ' ' OG1' ' A' ' 110' ' ' THR . 21.9 p -85.4 -17.45 36.59 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.445 1.09 . . . . 0.0 108.339 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 110' ' ' THR . . . . . 0.807 ' N ' ' O ' ' A' ' 106' ' ' CYS . 6.7 p 77.42 13.5 1.93 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.457 1.098 . . . . 0.0 110.429 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 111' ' ' ARG . . . . . 0.545 ' HB2' ' SG ' ' A' ' 109' ' ' CYS . 27.1 mtt-85 -79.84 134.05 36.31 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.543 1.152 . . . . 0.0 110.385 179.93 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 112' ' ' ALA . . . . . 0.627 ' HA ' ' HA ' ' A' ' 105' ' ' VAL . . . -92.34 160.72 14.98 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.563 1.165 . . . . 0.0 109.229 -179.943 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 58.2 m-85 -141.29 177.2 8.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 111.029 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -83.72 -48.95 9.59 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 109.307 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 3.9 mtt180 -122.73 147.93 45.92 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.486 1.116 . . . . 0.0 110.295 -179.969 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 116' ' ' GLN . . . . . 0.53 ' HB2' ' CE1' ' A' ' 104' ' ' PHE . 5.8 tt0 -56.96 -36.78 70.69 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.48 1.113 . . . . 0.0 110.291 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 2.1 mm-40 -40.32 -57.18 1.81 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.519 1.137 . . . . 0.0 110.34 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 118' ' ' TYR . . . . . 0.4 ' O ' ' HB3' ' A' ' 122' ' ' HIS . 30.7 m-85 -60.63 -30.88 70.14 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.425 1.078 . . . . 0.0 110.959 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 119' ' ' LEU . . . . . 0.464 ' C ' ' CD1' ' A' ' 119' ' ' LEU . 0.3 OUTLIER -72.26 -54.86 8.34 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.536 1.147 . . . . 0.0 109.295 -179.961 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -53.67 -43.67 69.05 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.448 1.093 . . . . 0.0 109.356 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 121' ' ' ARG . . . . . 0.49 ' CD ' ' N ' ' A' ' 122' ' ' HIS . 0.0 OUTLIER -69.81 -52.19 27.26 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.579 1.174 . . . . 0.0 110.33 179.953 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 122' ' ' HIS . . . . . 0.49 ' N ' ' CD ' ' A' ' 121' ' ' ARG . 4.9 t60 -46.84 -30.53 2.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.432 1.083 . . . . 0.0 109.615 179.933 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 123' ' ' TYR . . . . . 0.451 ' CE1' ' CG2' ' A' ' 108' ' ' VAL . 0.1 OUTLIER -67.64 -34.36 76.81 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.422 1.076 . . . . 0.0 111.033 179.937 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 124' ' ' ARG . . . . . 0.466 ' N ' ' O ' ' A' ' 121' ' ' ARG . 45.2 ttp85 -57.29 -28.32 62.92 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.436 1.085 . . . . 0.0 110.348 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 125' ' ' SER . . . . . 0.453 ' OG ' ' O ' ' A' ' 122' ' ' HIS . 80.9 p -69.09 -37.27 78.35 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 0.0 109.976 -179.962 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 126' ' ' HIS . . . . . 0.589 ' CE1' HG13 ' A' ' 108' ' ' VAL . 49.8 m-70 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.415 1.072 . . . . 0.0 109.62 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 104' ' ' PHE . . . . . 0.569 ' CD2' ' HB2' ' A' ' 116' ' ' GLN . 21.5 m-85 . . . . . 0 N--CA 1.454 -0.257 0 CA-C-O 120.54 0.209 . . . . 0.0 110.946 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 105' ' ' VAL . . . . . 0.616 ' CG1' ' O ' ' A' ' 110' ' ' THR . 7.0 t -98.81 142.36 14.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.431 0 O-C-N 124.551 1.157 . . . . 0.0 109.285 179.942 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 106' ' ' CYS . . . . . 0.686 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 41.6 t -70.97 119.23 14.8 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.463 1.102 . . . . 0.0 108.286 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 4.9 mm-40 -71.23 4.24 2.98 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.542 1.151 . . . . 0.0 110.304 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 108' ' ' VAL . . . . . 0.686 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 60.0 t -99.64 -64.7 1.41 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 109.271 179.96 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 109' ' ' CYS . . . . . 0.822 ' O ' ' HB ' ' A' ' 110' ' ' THR . 23.0 p -89.93 -66.51 0.92 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.472 1.108 . . . . 0.0 108.35 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 110' ' ' THR . . . . . 0.822 ' HB ' ' O ' ' A' ' 109' ' ' CYS . 9.7 t 136.98 -5.85 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.554 1.158 . . . . 0.0 110.4 179.925 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 111' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -63.7 116.9 6.14 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.569 1.168 . . . . 0.0 110.326 179.941 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 112' ' ' ALA . . . . . . . . . . . . . . . -85.02 147.68 26.56 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.578 1.174 . . . . 0.0 109.364 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 72.9 m-85 -122.05 -85.13 0.66 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.437 1.086 . . . . 0.0 111.032 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . 172.04 -54.21 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.551 1.157 . . . . 0.0 109.285 -179.966 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 12.8 mtt85 -113.62 134.49 54.69 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.452 1.095 . . . . 0.0 110.264 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 116' ' ' GLN . . . . . 0.569 ' HB2' ' CD2' ' A' ' 104' ' ' PHE . 9.5 tt0 -49.28 -24.03 1.64 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.515 1.135 . . . . 0.0 110.291 179.945 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 4.2 tp10 -52.7 -64.41 0.83 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.549 1.156 . . . . 0.0 110.284 -179.914 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 118' ' ' TYR . . . . . . . . . . . . . 30.2 m-85 -58.5 -36.47 73.83 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.614 1.196 . . . . 0.0 111.064 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 119' ' ' LEU . . . . . 0.515 ' CD1' ' C ' ' A' ' 119' ' ' LEU . 0.2 OUTLIER -67.83 -45.5 74.48 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.433 1.083 . . . . 0.0 109.252 179.974 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 120' ' ' LYS . . . . . 0.427 ' O ' ' HB2' ' A' ' 123' ' ' TYR . 0.0 OUTLIER -56.61 -49.83 73.78 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.42 1.075 . . . . 0.0 109.299 -179.938 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 121' ' ' ARG . . . . . 0.521 ' O ' ' HB3' ' A' ' 124' ' ' ARG . 1.8 mpt_? -61.63 -50.77 71.22 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.552 1.158 . . . . 0.0 110.302 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 122' ' ' HIS . . . . . . . . . . . . . 10.0 t60 -49.91 -34.85 21.69 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.41 1.069 . . . . 0.0 109.63 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 123' ' ' TYR . . . . . 0.427 ' HB2' ' O ' ' A' ' 120' ' ' LYS . 0.1 OUTLIER -60.47 -24.89 65.6 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.479 1.112 . . . . 0.0 110.978 179.968 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 124' ' ' ARG . . . . . 0.521 ' HB3' ' O ' ' A' ' 121' ' ' ARG . 37.8 ttt-85 -61.52 -35.76 78.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.606 1.191 . . . . 0.0 110.237 -179.948 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 89.4 p -67.06 -19.24 65.63 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.524 1.14 . . . . 0.0 110.068 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 126' ' ' HIS . . . . . 0.597 ' CE1' HG11 ' A' ' 108' ' ' VAL . 32.1 m-70 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.5 1.125 . . . . 0.0 109.537 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 104' ' ' PHE . . . . . 0.625 ' CD1' ' O ' ' A' ' 114' ' ' ALA . 54.2 m-85 . . . . . 0 N--CA 1.453 -0.317 0 CA-C-O 120.531 0.205 . . . . 0.0 111.014 . . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 105' ' ' VAL . . . . . 0.575 ' CG1' ' O ' ' A' ' 110' ' ' THR . 39.8 t -118.11 139.33 45.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.472 1.108 . . . . 0.0 109.256 -179.947 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 106' ' ' CYS . . . . . 0.671 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 53.0 t -73.08 106.88 5.13 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.53 1.143 . . . . 0.0 108.303 179.961 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 26.2 mm-40 -60.19 -11.7 6.88 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.485 1.116 . . . . 0.0 110.247 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 108' ' ' VAL . . . . . 0.671 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 39.0 t -77.37 -64.56 0.87 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.516 1.135 . . . . 0.0 109.29 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 109' ' ' CYS . . . . . 0.835 ' O ' ' CB ' ' A' ' 110' ' ' THR . 19.7 p -90.52 -59.52 2.16 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.466 1.104 . . . . 0.0 108.359 179.94 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 110' ' ' THR . . . . . 0.835 ' CB ' ' O ' ' A' ' 109' ' ' CYS . 5.9 t 132.62 -3.21 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.504 1.127 . . . . 0.0 110.408 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 111' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.45 145.43 52.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.491 1.119 . . . . 0.0 110.257 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 112' ' ' ALA . . . . . 0.482 ' HB3' ' CG2' ' A' ' 105' ' ' VAL . . . -111.04 157.89 19.45 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.529 1.143 . . . . 0.0 109.312 179.959 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 96.7 m-85 -132.42 -96.27 0.32 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.541 1.151 . . . . 0.0 111.056 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 114' ' ' ALA . . . . . 0.625 ' O ' ' CD1' ' A' ' 104' ' ' PHE . . . -177.8 -58.15 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.545 1.153 . . . . 0.0 109.306 179.961 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 3.4 mtt180 -107.85 135.29 49.5 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.539 1.149 . . . . 0.0 110.242 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 116' ' ' GLN . . . . . 0.45 ' CG ' ' HG3' ' A' ' 120' ' ' LYS . 0.8 OUTLIER -48.86 -26.56 2.5 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.503 1.127 . . . . 0.0 110.273 -179.95 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 3.0 tp10 -50.46 -51.78 43.87 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 110.339 179.967 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 118' ' ' TYR . . . . . . . . . . . . . 47.8 m-85 -67.91 -40.12 83.46 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.508 1.13 . . . . 0.0 110.972 179.979 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 119' ' ' LEU . . . . . 0.481 ' O ' HD13 ' A' ' 119' ' ' LEU . 0.6 OUTLIER -65.58 -55.55 17.04 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 109.347 -179.986 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 120' ' ' LYS . . . . . 0.45 ' HG3' ' CG ' ' A' ' 116' ' ' GLN . 3.8 mtmt -52.07 -44.17 64.18 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.489 1.118 . . . . 0.0 109.324 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 121' ' ' ARG . . . . . 0.482 ' HD3' ' N ' ' A' ' 122' ' ' HIS . 0.0 OUTLIER -70.99 -45.77 63.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 110.356 179.933 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 122' ' ' HIS . . . . . 0.482 ' N ' ' HD3' ' A' ' 121' ' ' ARG . 6.9 t60 -51.56 -29.37 16.89 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.532 1.145 . . . . 0.0 109.611 179.951 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 123' ' ' TYR . . . . . 0.611 ' CE1' HG23 ' A' ' 108' ' ' VAL . 0.2 OUTLIER -66.35 -10.34 42.11 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.463 1.102 . . . . 0.0 111.025 -179.982 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 24.2 tpp180 -65.46 -44.37 87.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.448 1.093 . . . . 0.0 110.257 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 27.4 p -61.64 -22.09 64.96 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.473 1.108 . . . . 0.0 110.016 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 126' ' ' HIS . . . . . 0.555 ' CG ' HG12 ' A' ' 108' ' ' VAL . 35.6 m-70 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.533 1.146 . . . . 0.0 109.613 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 104' ' ' PHE . . . . . . . . . . . . . 96.1 m-85 . . . . . 0 N--CA 1.453 -0.287 0 CA-C-O 120.478 0.18 . . . . 0.0 111.016 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 105' ' ' VAL . . . . . 0.459 ' HA ' ' HA ' ' A' ' 112' ' ' ALA . 3.0 t -103.1 145.1 12.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.528 1.143 . . . . 0.0 109.338 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 106' ' ' CYS . . . . . 0.757 ' O ' ' N ' ' A' ' 110' ' ' THR . 47.2 t -81.69 103.86 11.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.146 . . . . 0.0 108.312 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 2.8 mp0 -54.12 -13.06 0.72 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.129 . . . . 0.0 110.266 -179.951 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 108' ' ' VAL . . . . . 0.69 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 22.9 t -78.08 -66.37 0.66 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.473 1.108 . . . . 0.0 109.307 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 109' ' ' CYS . . . . . 1.012 ' O ' ' OG1' ' A' ' 110' ' ' THR . 24.9 p -92.12 -32.55 15.09 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.457 1.098 . . . . 0.0 108.293 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 110' ' ' THR . . . . . 1.012 ' OG1' ' O ' ' A' ' 109' ' ' CYS . 29.8 p 90.06 30.16 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.117 . . . . 0.0 110.385 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 111' ' ' ARG . . . . . 0.416 ' C ' HG12 ' A' ' 105' ' ' VAL . 23.6 mtp85 -97.67 120.25 37.72 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.484 1.115 . . . . 0.0 110.334 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 112' ' ' ALA . . . . . 0.459 ' HA ' ' HA ' ' A' ' 105' ' ' VAL . . . -81.65 145.84 30.36 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.482 1.114 . . . . 0.0 109.315 -179.955 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . 0.409 ' CD1' ' HB3' ' A' ' 118' ' ' TYR . 73.1 m-85 -122.99 -88.27 0.62 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.572 1.17 . . . . 0.0 110.976 -179.952 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . 174.34 -53.65 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.559 1.162 . . . . 0.0 109.31 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 115' ' ' ARG . . . . . 0.493 ' CB ' ' HG2' ' A' ' 117' ' ' GLU . 30.6 mtt-85 -111.44 137.29 49.43 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.129 . . . . 0.0 110.264 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 116' ' ' GLN . . . . . . . . . . . . . 8.9 tt0 -48.27 -23.89 1.03 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 110.316 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 117' ' ' GLU . . . . . 0.493 ' HG2' ' CB ' ' A' ' 115' ' ' ARG . 0.6 OUTLIER -59.24 -66.76 0.46 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.467 1.104 . . . . 0.0 110.262 -179.937 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 118' ' ' TYR . . . . . 0.409 ' HB3' ' CD1' ' A' ' 113' ' ' PHE . 29.5 m-85 -47.99 -35.1 10.31 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.538 1.149 . . . . 0.0 110.964 -179.972 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 119' ' ' LEU . . . . . 0.498 ' C ' ' CD1' ' A' ' 119' ' ' LEU . 0.2 OUTLIER -76.01 -54.89 6.18 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.342 179.998 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 120' ' ' LYS . . . . . 0.424 ' O ' ' HB2' ' A' ' 123' ' ' TYR . 0.1 OUTLIER -51.14 -52.06 47.54 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.43 1.081 . . . . 0.0 109.274 -179.944 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 121' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.6 -51.87 67.57 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.452 1.095 . . . . 0.0 110.347 179.941 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 122' ' ' HIS . . . . . 0.403 ' HB3' ' O ' ' A' ' 118' ' ' TYR . 6.6 t60 -50.17 -34.4 22.37 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.551 1.157 . . . . 0.0 109.568 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 123' ' ' TYR . . . . . 0.54 ' CE1' HG22 ' A' ' 108' ' ' VAL . 0.1 OUTLIER -61.57 -22.68 65.4 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.128 . . . . 0.0 110.996 179.982 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 124' ' ' ARG . . . . . 0.403 ' C ' ' CD ' ' A' ' 124' ' ' ARG . 0.0 OUTLIER -62.87 -33.89 76.21 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.429 1.081 . . . . 0.0 110.306 179.987 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 84.5 p -67.25 -23.47 65.7 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.578 1.174 . . . . 0.0 110.039 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 126' ' ' HIS . . . . . 0.61 ' CE1' HG12 ' A' ' 108' ' ' VAL . 39.0 m-70 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.11 . . . . 0.0 109.607 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 104' ' ' PHE . . . . . . . . . . . . . 76.2 m-85 . . . . . 0 N--CA 1.453 -0.301 0 CA-C-O 120.534 0.207 . . . . 0.0 110.991 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 105' ' ' VAL . . . . . 0.663 ' CG1' ' O ' ' A' ' 110' ' ' THR . 4.3 t -107.48 133.02 53.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.428 1.08 . . . . 0.0 109.24 -179.936 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 106' ' ' CYS . . . . . 0.543 ' O ' ' HA ' ' A' ' 110' ' ' THR . 41.0 t -65.53 127.24 31.04 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.532 1.145 . . . . 0.0 108.342 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 28.0 mm-40 -77.86 20.18 0.37 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 110.266 -179.956 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 108' ' ' VAL . . . . . 0.593 HG22 ' CE1' ' A' ' 123' ' ' TYR . 35.3 t -118.37 -67.66 1.14 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.542 0 O-C-N 124.504 1.127 . . . . 0.0 109.333 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 109' ' ' CYS . . . . . 0.687 ' O ' ' OG1' ' A' ' 110' ' ' THR . 20.3 p -87.97 -16.15 34.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.139 . . . . 0.0 108.28 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 110' ' ' THR . . . . . 0.687 ' OG1' ' O ' ' A' ' 109' ' ' CYS . 2.4 p 77.86 8.79 2.44 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.45 1.093 . . . . 0.0 110.404 179.97 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 111' ' ' ARG . . . . . 0.539 ' HB2' ' SG ' ' A' ' 109' ' ' CYS . 0.0 OUTLIER -76.44 153.02 35.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.457 1.098 . . . . 0.0 110.286 179.989 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 112' ' ' ALA . . . . . . . . . . . . . . . -113.98 153.59 29.07 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.452 1.095 . . . . 0.0 109.323 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 93.9 m-85 -132.69 -96.69 0.31 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.392 1.058 . . . . 0.0 111.036 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -175.77 -56.73 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.51 1.131 . . . . 0.0 109.314 179.962 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 115' ' ' ARG . . . . . 0.408 ' NH1' ' HG3' ' A' ' 115' ' ' ARG . 3.4 mtt85 -113.31 158.5 20.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.131 . . . . 0.0 110.294 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 116' ' ' GLN . . . . . 0.464 ' O ' ' N ' ' A' ' 120' ' ' LYS . 4.9 tp60 -62.76 -34.89 78.16 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 0.0 110.328 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 -45.1 -51.81 9.82 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.54 1.15 . . . . 0.0 110.272 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 118' ' ' TYR . . . . . . . . . . . . . 50.6 m-85 -70.11 -41.16 74.36 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.404 1.065 . . . . 0.0 111.006 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 119' ' ' LEU . . . . . 0.447 ' CD1' ' C ' ' A' ' 119' ' ' LEU . 0.3 OUTLIER -63.33 -56.92 12.45 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.444 1.09 . . . . 0.0 109.275 -179.986 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 120' ' ' LYS . . . . . 0.748 ' O ' ' HB2' ' A' ' 123' ' ' TYR . 0.3 OUTLIER -52.07 -64.82 0.69 Allowed 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.56 1.162 . . . . 0.0 109.319 -179.991 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 121' ' ' ARG . . . . . 0.406 ' O ' ' CB ' ' A' ' 124' ' ' ARG . 10.2 tpt180 -48.11 -46.12 33.67 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.494 1.121 . . . . 0.0 110.314 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 122' ' ' HIS . . . . . 0.485 ' CE1' ' SG ' ' A' ' 109' ' ' CYS . 10.0 t60 -50.11 -35.85 27.33 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.464 1.103 . . . . 0.0 109.565 -179.968 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 123' ' ' TYR . . . . . 0.748 ' HB2' ' O ' ' A' ' 120' ' ' LYS . 0.2 OUTLIER -64.66 -15.24 61.02 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.465 1.103 . . . . 0.0 110.998 179.971 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 124' ' ' ARG . . . . . 0.414 ' NH1' ' HG3' ' A' ' 124' ' ' ARG . 0.0 OUTLIER -59.76 -30.92 69.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.426 1.079 . . . . 0.0 110.248 -179.933 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 99.7 p -78.7 -23.33 45.64 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.489 1.118 . . . . 0.0 110.012 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 126' ' ' HIS . . . . . 0.523 ' CE1' HG12 ' A' ' 108' ' ' VAL . 19.2 m-70 . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.442 1.089 . . . . 0.0 109.593 -179.956 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 104' ' ' PHE . . . . . . . . . . . . . 42.2 m-85 . . . . . 0 N--CA 1.453 -0.304 0 CA-C-O 120.572 0.225 . . . . 0.0 110.989 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 105' ' ' VAL . . . . . 0.48 ' HA ' ' HA ' ' A' ' 112' ' ' ALA . 2.6 t -112.4 147.54 16.09 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.392 1.057 . . . . 0.0 109.28 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 106' ' ' CYS . . . . . 0.66 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 48.2 t -79.73 95.82 6.08 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.15 . . . . 0.0 108.306 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 1.5 pt-20 -53.26 -13.16 0.48 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 0.0 110.367 179.955 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 108' ' ' VAL . . . . . 0.699 HG11 ' CG ' ' A' ' 126' ' ' HIS . 33.0 t -76.03 -69.64 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.509 1.13 . . . . 0.0 109.334 179.946 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 109' ' ' CYS . . . . . 0.467 ' O ' ' C ' ' A' ' 110' ' ' THR . 12.8 p -105.2 25.87 10.06 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.468 1.105 . . . . 0.0 108.273 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 110' ' ' THR . . . . . 0.652 ' N ' ' O ' ' A' ' 106' ' ' CYS . 36.8 p 32.89 78.86 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.448 1.093 . . . . 0.0 110.454 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 111' ' ' ARG . . . . . 0.418 ' N ' HG11 ' A' ' 105' ' ' VAL . 3.4 mtt85 -138.31 113.78 9.6 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 0.0 110.281 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 112' ' ' ALA . . . . . 0.48 ' HA ' ' HA ' ' A' ' 105' ' ' VAL . . . -75.67 153.11 37.39 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.595 1.184 . . . . 0.0 109.275 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 44.7 m-85 -137.71 178.49 7.07 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.462 1.101 . . . . 0.0 110.958 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -85.52 -43.34 13.62 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 109.254 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 27.7 mtt180 -129.46 153.91 47.49 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.473 1.108 . . . . 0.0 110.353 -179.932 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 116' ' ' GLN . . . . . . . . . . . . . 11.7 tt0 -63.08 -30.83 71.91 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.6 1.188 . . . . 0.0 110.302 -180.0 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 117' ' ' GLU . . . . . 0.458 ' CA ' ' OE1' ' A' ' 117' ' ' GLU . 0.2 OUTLIER -50.58 -59.59 3.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.56 1.162 . . . . 0.0 110.321 -179.983 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 118' ' ' TYR . . . . . . . . . . . . . 28.9 m-85 -55.63 -28.93 58.06 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.547 1.154 . . . . 0.0 111.063 179.942 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 119' ' ' LEU . . . . . 0.451 ' CD1' ' C ' ' A' ' 119' ' ' LEU . 0.3 OUTLIER -78.51 -57.36 3.81 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 0.0 109.299 179.991 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 7.4 ttmt -48.5 -43.85 35.41 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 0.0 109.36 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 121' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.35 -53.0 27.03 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.445 1.09 . . . . 0.0 110.289 179.963 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 122' ' ' HIS . . . . . 0.419 ' O ' ' OG ' ' A' ' 125' ' ' SER . 9.3 t60 -50.61 -34.07 24.61 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.129 . . . . 0.0 109.622 -179.961 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 123' ' ' TYR . . . . . 0.58 ' CE1' ' CG2' ' A' ' 108' ' ' VAL . 0.1 OUTLIER -60.73 -26.14 66.97 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 0.0 111.016 179.913 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.74 -30.98 71.34 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.129 . . . . 0.0 110.322 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 125' ' ' SER . . . . . 0.419 ' OG ' ' O ' ' A' ' 122' ' ' HIS . 86.2 p -68.31 -18.91 64.63 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.468 1.105 . . . . 0.0 109.958 -179.918 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 126' ' ' HIS . . . . . 0.699 ' CG ' HG11 ' A' ' 108' ' ' VAL . 39.7 m-70 . . . . . 0 C--N 1.326 -0.441 0 O-C-N 124.449 1.093 . . . . 0.0 109.563 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 40.8 ttp85 . . . . . 0 N--CA 1.452 -0.35 0 N-CA-C 110.371 -0.233 . . . . 0.0 110.371 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 15.2 m -57.63 -172.48 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 0.0 110.016 -179.942 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 104' ' ' PHE . . . . . . . . . . . . . 52.2 m-85 -138.2 119.54 14.74 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 0.0 111.023 179.945 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 105' ' ' VAL . . . . . 0.587 ' HA ' ' HA ' ' A' ' 112' ' ' ALA . 2.6 t -117.97 140.81 39.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.478 1.111 . . . . 0.0 109.318 -179.955 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 106' ' ' CYS . . . . . 0.723 ' O ' ' N ' ' A' ' 110' ' ' THR . 47.9 t -80.78 105.72 12.23 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.494 1.121 . . . . 0.0 108.348 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 107' ' ' GLU . . . . . 0.409 ' OE2' ' OH ' ' A' ' 123' ' ' TYR . 3.0 pt-20 -53.44 -12.3 0.43 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.441 1.088 . . . . 0.0 110.312 -179.949 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 108' ' ' VAL . . . . . 0.643 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 21.3 t -81.57 -68.1 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.485 1.116 . . . . 0.0 109.376 179.931 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 109' ' ' CYS . . . . . 0.851 ' SG ' ' HB2' ' A' ' 111' ' ' ARG . 29.7 p -98.38 17.3 19.17 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.475 1.109 . . . . 0.0 108.288 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 110' ' ' THR . . . . . 0.723 ' N ' ' O ' ' A' ' 106' ' ' CYS . 22.8 p 41.39 23.48 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 110.417 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 111' ' ' ARG . . . . . 0.851 ' HB2' ' SG ' ' A' ' 109' ' ' CYS . 0.2 OUTLIER -84.27 133.45 34.56 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.456 1.097 . . . . 0.0 110.26 -179.945 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 112' ' ' ALA . . . . . 0.587 ' HA ' ' HA ' ' A' ' 105' ' ' VAL . . . -97.95 151.06 20.67 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.445 1.09 . . . . 0.0 109.255 -179.969 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 60.2 m-85 -129.92 174.26 9.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 110.993 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 114' ' ' ALA . . . . . 0.457 ' C ' ' HG3' ' A' ' 115' ' ' ARG . . . -88.34 -15.69 34.98 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.439 1.087 . . . . 0.0 109.331 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 115' ' ' ARG . . . . . 0.457 ' HG3' ' C ' ' A' ' 114' ' ' ALA . 9.7 mtt-85 -151.25 148.8 28.64 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.123 . . . . 0.0 110.312 179.943 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 116' ' ' GLN . . . . . 0.433 ' O ' ' HB3' ' A' ' 119' ' ' LEU . 34.8 tt0 -63.42 -32.24 73.62 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.52 1.138 . . . . 0.0 110.251 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 117' ' ' GLU . . . . . 0.415 ' OE1' ' CA ' ' A' ' 117' ' ' GLU . 3.2 tp10 -46.58 -62.82 1.2 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.518 1.137 . . . . 0.0 110.261 -179.927 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 118' ' ' TYR . . . . . 0.408 ' N ' ' HG3' ' A' ' 117' ' ' GLU . 19.7 m-85 -52.56 -31.13 34.35 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.496 1.122 . . . . 0.0 110.929 -179.915 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 119' ' ' LEU . . . . . 0.54 HD13 ' C ' ' A' ' 119' ' ' LEU . 1.1 tp -70.08 -63.46 1.08 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.45 1.094 . . . . 0.0 109.323 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 1.8 tttm -42.2 -52.43 4.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 0.0 109.287 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 121' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -64.44 -49.68 70.51 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.578 1.174 . . . . 0.0 110.323 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 122' ' ' HIS . . . . . 0.404 ' CB ' ' O ' ' A' ' 118' ' ' TYR . 8.5 t60 -48.44 -35.48 12.93 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.48 1.113 . . . . 0.0 109.598 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 123' ' ' TYR . . . . . 0.409 ' OH ' ' OE2' ' A' ' 107' ' ' GLU . 0.1 OUTLIER -62.34 -26.88 68.68 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.514 1.134 . . . . 0.0 111.047 179.975 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.32 -16.72 62.73 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.526 1.141 . . . . 0.0 110.28 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 59.8 p -90.54 -0.36 57.64 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.463 1.102 . . . . 0.0 110.03 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 126' ' ' HIS . . . . . 0.622 ' CG ' HG11 ' A' ' 108' ' ' VAL . 21.3 m-70 -100.2 4.1 44.12 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 109.578 -179.932 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 127' ' ' THR . . . . . . . . . . . . . 1.4 p -52.31 -22.89 4.98 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.497 1.123 . . . . 0.0 110.373 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 128' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -159.94 90.82 0.93 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 109.338 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 129' ' ' GLU . . . . . 0.507 ' CA ' ' OE1' ' A' ' 129' ' ' GLU . 1.6 tp10 -145.55 101.71 3.61 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.447 1.092 . . . . 0.0 110.302 -179.959 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 130' ' ' LYS . . . . . 0.423 ' N ' ' OE1' ' A' ' 129' ' ' GLU . 7.5 mtmt . . . . . 0 C--N 1.324 -0.516 0 O-C-N 124.539 1.149 . . . . 0.0 109.292 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 110.354 -0.239 . . . . 0.0 110.354 . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -61.49 -146.82 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 0.0 109.99 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 104' ' ' PHE . . . . . 0.499 ' CE2' ' HB2' ' A' ' 116' ' ' GLN . 83.1 m-85 -123.78 101.85 7.5 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 110.995 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 105' ' ' VAL . . . . . 0.589 ' CG1' ' O ' ' A' ' 110' ' ' THR . 4.1 t -103.85 142.38 17.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.504 1.127 . . . . 0.0 109.298 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 106' ' ' CYS . . . . . 0.709 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 41.6 t -85.11 103.09 13.79 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.536 1.147 . . . . 0.0 108.323 179.916 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 4.2 mp0 -54.24 -11.96 0.57 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.526 1.141 . . . . 0.0 110.29 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 108' ' ' VAL . . . . . 0.709 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 21.5 t -79.96 -66.66 0.66 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.465 1.103 . . . . 0.0 109.279 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 109' ' ' CYS . . . . . 0.802 ' O ' ' CB ' ' A' ' 110' ' ' THR . 26.4 p -92.54 -61.71 1.55 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.55 1.156 . . . . 0.0 108.318 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 110' ' ' THR . . . . . 0.802 ' CB ' ' O ' ' A' ' 109' ' ' CYS . 5.0 t 138.01 -17.27 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.531 1.144 . . . . 0.0 110.392 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 111' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -53.08 121.75 8.04 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.563 1.164 . . . . 0.0 110.33 -179.967 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 112' ' ' ALA . . . . . 0.467 ' HA ' ' HA ' ' A' ' 105' ' ' VAL . . . -84.98 167.42 15.88 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.45 1.094 . . . . 0.0 109.281 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 68.9 m-85 -147.85 176.61 10.0 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 111.036 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -88.39 -53.26 4.76 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.469 1.106 . . . . 0.0 109.353 179.934 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 4.1 mtt180 -115.42 144.81 43.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 110.311 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 116' ' ' GLN . . . . . 0.499 ' HB2' ' CE2' ' A' ' 104' ' ' PHE . 11.7 tt0 -53.94 -35.71 62.01 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.489 1.118 . . . . 0.0 110.321 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -43.23 -58.22 2.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 110.301 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 118' ' ' TYR . . . . . . . . . . . . . 21.4 m-85 -58.24 -29.28 65.63 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.526 1.141 . . . . 0.0 110.94 -179.964 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 119' ' ' LEU . . . . . 0.435 ' C ' ' CD1' ' A' ' 119' ' ' LEU . 0.3 OUTLIER -78.92 -58.32 3.3 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 0.0 109.309 179.97 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 120' ' ' LYS . . . . . 0.464 ' N ' ' O ' ' A' ' 116' ' ' GLN . 0.0 OUTLIER -48.54 -42.36 33.11 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.454 1.096 . . . . 0.0 109.338 -179.992 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 121' ' ' ARG . . . . . 0.478 ' O ' ' HB3' ' A' ' 124' ' ' ARG . 0.7 OUTLIER -68.78 -50.29 51.54 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.456 1.098 . . . . 0.0 110.285 179.962 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 122' ' ' HIS . . . . . 0.4 ' O ' ' OG ' ' A' ' 125' ' ' SER . 9.1 t60 -52.18 -34.15 43.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 0.0 109.561 -179.959 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 123' ' ' TYR . . . . . 0.572 ' CE1' ' CG2' ' A' ' 108' ' ' VAL . 0.1 OUTLIER -60.45 -26.2 66.57 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.494 1.121 . . . . 0.0 110.952 -179.986 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 124' ' ' ARG . . . . . 0.493 ' O ' ' CG2' ' A' ' 127' ' ' THR . 9.7 ttp-105 -64.57 -30.99 72.01 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 110.314 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 125' ' ' SER . . . . . 0.4 ' OG ' ' O ' ' A' ' 122' ' ' HIS . 96.5 p -73.36 -7.36 51.31 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 0.0 110.021 179.956 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 126' ' ' HIS . . . . . 0.614 ' CE1' HG12 ' A' ' 108' ' ' VAL . 24.0 m-70 -93.81 7.86 43.31 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.518 1.136 . . . . 0.0 109.644 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 127' ' ' THR . . . . . 0.493 ' CG2' ' O ' ' A' ' 124' ' ' ARG . 1.3 p -52.01 -22.29 3.88 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.56 1.163 . . . . 0.0 110.359 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 128' ' ' ASN . . . . . 0.544 ' O ' ' C ' ' A' ' 129' ' ' GLU . 0.2 OUTLIER -175.21 83.18 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.455 1.097 . . . . 0.0 109.361 179.991 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 129' ' ' GLU . . . . . 0.544 ' C ' ' O ' ' A' ' 128' ' ' ASN . 5.3 tp10 -25.68 96.02 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.451 1.094 . . . . 0.0 110.283 -179.931 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 130' ' ' LYS . . . . . 0.463 ' N ' ' O ' ' A' ' 128' ' ' ASN . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.467 1.105 . . . . 0.0 109.331 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 110.313 -0.255 . . . . 0.0 110.313 . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 86.4 p -142.96 172.92 12.04 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.445 1.091 . . . . 0.0 110.037 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 104' ' ' PHE . . . . . . . . . . . . . 98.6 m-85 -104.42 96.78 6.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.476 1.11 . . . . 0.0 111.012 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 105' ' ' VAL . . . . . 0.511 ' HA ' ' HA ' ' A' ' 112' ' ' ALA . 2.5 t -103.27 143.43 15.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.438 1.087 . . . . 0.0 109.264 -179.954 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 106' ' ' CYS . . . . . 0.706 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 51.1 t -75.47 93.37 2.96 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.471 1.107 . . . . 0.0 108.314 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 4.0 mm-40 -43.21 -23.41 0.05 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.467 1.104 . . . . 0.0 110.339 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 108' ' ' VAL . . . . . 0.706 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 50.6 t -67.25 -65.63 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.503 1.127 . . . . 0.0 109.278 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 109' ' ' CYS . . . . . 0.717 ' O ' ' CB ' ' A' ' 110' ' ' THR . 27.2 p -95.39 -44.31 7.62 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.58 1.175 . . . . 0.0 108.296 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 110' ' ' THR . . . . . 0.717 ' CB ' ' O ' ' A' ' 109' ' ' CYS . 1.5 t 99.67 39.42 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.506 1.129 . . . . 0.0 110.421 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 111' ' ' ARG . . . . . . . . . . . . . 21.4 mtm180 -103.64 90.72 3.75 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.508 1.13 . . . . 0.0 110.217 -179.936 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 112' ' ' ALA . . . . . 0.511 ' HA ' ' HA ' ' A' ' 105' ' ' VAL . . . -54.51 141.89 29.54 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.523 1.14 . . . . 0.0 109.303 179.961 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 69.2 m-85 -120.23 -87.59 0.64 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.471 1.107 . . . . 0.0 111.026 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . 175.18 -54.27 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.424 1.077 . . . . 0.0 109.288 179.965 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 115' ' ' ARG . . . . . 0.415 ' C ' ' N ' ' A' ' 117' ' ' GLU . 0.9 OUTLIER -113.24 134.74 54.44 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.569 1.168 . . . . 0.0 110.328 179.939 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 116' ' ' GLN . . . . . 0.425 ' O ' ' HG2' ' A' ' 116' ' ' GLN . 0.4 OUTLIER -46.69 -23.0 0.35 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.527 1.142 . . . . 0.0 110.33 179.972 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 117' ' ' GLU . . . . . 0.421 ' CG ' ' N ' ' A' ' 118' ' ' TYR . 0.1 OUTLIER -56.93 -69.23 0.16 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.461 1.101 . . . . 0.0 110.267 179.981 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 118' ' ' TYR . . . . . 0.421 ' N ' ' CG ' ' A' ' 117' ' ' GLU . 31.1 m-85 -49.73 -36.19 24.73 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.487 1.117 . . . . 0.0 111.005 -179.951 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 119' ' ' LEU . . . . . 0.524 HD13 ' CD2' ' A' ' 123' ' ' TYR . 0.3 OUTLIER -71.19 -50.92 28.07 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.518 1.136 . . . . 0.0 109.317 -179.984 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 120' ' ' LYS . . . . . 0.421 ' HB2' ' O ' ' A' ' 116' ' ' GLN . 0.1 OUTLIER -55.37 -50.16 70.41 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.607 1.192 . . . . 0.0 109.312 179.97 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 121' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -60.02 -55.16 37.37 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.513 1.133 . . . . 0.0 110.315 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 122' ' ' HIS . . . . . . . . . . . . . 7.7 t60 -49.76 -35.15 21.35 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.543 1.152 . . . . 0.0 109.585 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 123' ' ' TYR . . . . . 0.524 ' CD2' HD13 ' A' ' 119' ' ' LEU . 0.1 OUTLIER -60.42 -17.63 45.53 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.461 1.101 . . . . 0.0 111.04 179.972 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 124' ' ' ARG . . . . . 0.505 ' O ' ' CD ' ' A' ' 124' ' ' ARG . 0.0 OUTLIER -70.22 -28.13 65.03 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 110.326 179.964 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 90.4 p -76.86 -4.29 42.93 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.553 1.158 . . . . 0.0 110.008 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 126' ' ' HIS . . . . . 0.546 ' CG ' HG11 ' A' ' 108' ' ' VAL . 30.1 m-70 -98.3 3.12 48.69 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 0.0 109.584 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 127' ' ' THR . . . . . 0.4 ' OG1' ' O ' ' A' ' 124' ' ' ARG . 2.0 p -53.87 -18.65 3.53 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.578 1.174 . . . . 0.0 110.371 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 128' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER 177.64 98.69 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 0.0 109.255 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 129' ' ' GLU . . . . . . . . . . . . . 4.2 tp10 -133.35 99.51 4.55 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.525 1.14 . . . . 0.0 110.351 179.909 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 130' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.448 1.092 . . . . 0.0 109.241 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 102' ' ' ARG . . . . . 0.578 ' O ' ' CE1' ' A' ' 104' ' ' PHE . 26.2 mmm-85 . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 110.319 -0.252 . . . . 0.0 110.319 . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 103' ' ' SER . . . . . 0.415 ' O ' ' O ' ' A' ' 102' ' ' ARG . 0.9 OUTLIER -46.85 174.08 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 110.02 -179.993 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 104' ' ' PHE . . . . . 0.578 ' CE1' ' O ' ' A' ' 102' ' ' ARG . 55.7 m-85 -143.7 113.42 7.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.423 1.077 . . . . 0.0 111.037 179.955 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 105' ' ' VAL . . . . . 0.451 ' CG1' ' O ' ' A' ' 110' ' ' THR . 20.2 t -114.13 134.66 56.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.495 1.122 . . . . 0.0 109.35 179.94 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 106' ' ' CYS . . . . . 0.545 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 49.3 t -64.83 120.28 12.21 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.477 1.111 . . . . 0.0 108.265 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 61.9 mm-40 -74.8 3.84 7.39 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.575 1.172 . . . . 0.0 110.27 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 108' ' ' VAL . . . . . 0.643 HG22 ' CE1' ' A' ' 123' ' ' TYR . 28.4 t -96.44 -63.22 1.63 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.525 1.141 . . . . 0.0 109.301 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 109' ' ' CYS . . . . . 1.13 ' O ' ' OG1' ' A' ' 110' ' ' THR . 22.3 p -91.94 -53.87 4.09 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.111 . . . . 0.0 108.289 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 110' ' ' THR . . . . . 1.13 ' OG1' ' O ' ' A' ' 109' ' ' CYS . 16.3 p 123.61 4.23 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.575 1.172 . . . . 0.0 110.492 -179.929 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 111' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -77.51 129.48 35.75 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.479 1.112 . . . . 0.0 110.284 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 112' ' ' ALA . . . . . 0.44 ' HA ' ' HA ' ' A' ' 105' ' ' VAL . . . -94.53 158.54 15.5 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.466 1.104 . . . . 0.0 109.287 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 86.9 m-85 -132.54 -95.26 0.33 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.515 1.135 . . . . 0.0 111.042 179.936 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 114' ' ' ALA . . . . . 0.572 ' O ' ' CD1' ' A' ' 104' ' ' PHE . . . -175.94 -60.62 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.444 1.09 . . . . 0.0 109.34 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 3.7 mtt180 -110.63 135.94 50.49 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.489 1.118 . . . . 0.0 110.308 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 116' ' ' GLN . . . . . 0.451 ' O ' ' N ' ' A' ' 120' ' ' LYS . 1.4 tt0 -44.76 -35.61 2.79 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 110.371 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -41.79 -51.89 4.09 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.549 1.155 . . . . 0.0 110.333 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 118' ' ' TYR . . . . . . . . . . . . . 47.2 m-85 -70.36 -38.85 74.86 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.445 1.091 . . . . 0.0 110.967 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 119' ' ' LEU . . . . . 0.456 ' O ' HD13 ' A' ' 119' ' ' LEU . 0.3 OUTLIER -64.44 -56.71 12.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.465 1.103 . . . . 0.0 109.318 179.96 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 120' ' ' LYS . . . . . 0.77 ' HG3' ' N ' ' A' ' 121' ' ' ARG . 0.0 OUTLIER -52.13 -45.4 64.96 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.491 1.119 . . . . 0.0 109.401 179.95 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 121' ' ' ARG . . . . . 0.77 ' N ' ' HG3' ' A' ' 120' ' ' LYS . 4.0 tpt180 -66.25 -49.11 68.31 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.547 1.154 . . . . 0.0 110.342 179.953 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 122' ' ' HIS . . . . . . . . . . . . . 11.1 t60 -48.94 -25.84 2.16 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.415 1.072 . . . . 0.0 109.64 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 123' ' ' TYR . . . . . 0.643 ' CE1' HG22 ' A' ' 108' ' ' VAL . 0.2 OUTLIER -73.72 -5.18 39.03 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.501 1.126 . . . . 0.0 110.977 -180.0 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 124' ' ' ARG . . . . . 0.642 ' O ' ' OG1' ' A' ' 127' ' ' THR . 0.0 OUTLIER -66.56 -41.68 88.24 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.53 1.144 . . . . 0.0 110.325 179.986 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 34.3 p -67.64 -35.49 79.0 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.447 1.092 . . . . 0.0 109.98 179.946 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 126' ' ' HIS . . . . . 0.405 ' CE1' HG12 ' A' ' 108' ' ' VAL . 23.7 m-70 -64.43 -11.39 32.77 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.133 . . . . 0.0 109.59 -179.949 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 127' ' ' THR . . . . . 0.642 ' OG1' ' O ' ' A' ' 124' ' ' ARG . 68.4 p -107.73 -76.58 0.61 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.562 1.164 . . . . 0.0 110.403 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 128' ' ' ASN . . . . . 0.646 ' O ' ' C ' ' A' ' 129' ' ' GLU . 6.2 m120 -26.16 -61.62 0.08 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.414 1.071 . . . . 0.0 109.286 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 129' ' ' GLU . . . . . 0.646 ' C ' ' O ' ' A' ' 128' ' ' ASN . 3.4 tp10 -13.21 115.8 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.448 1.092 . . . . 0.0 110.245 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 130' ' ' LYS . . . . . 0.412 ' HD2' ' N ' ' A' ' 130' ' ' LYS . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.544 1.152 . . . . 0.0 109.265 -179.921 . . . . . . . . 2 2 . 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 1.452 -0.361 0 N-CA-C 110.336 -0.246 . . . . 0.0 110.336 . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 66.0 p -116.97 -174.15 2.53 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.527 1.142 . . . . 0.0 110.078 179.959 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 104' ' ' PHE . . . . . 0.53 ' CE1' ' HB2' ' A' ' 116' ' ' GLN . 66.0 m-85 -120.72 87.04 2.68 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.445 1.091 . . . . 0.0 111.005 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 105' ' ' VAL . . . . . 0.627 ' HA ' ' HA ' ' A' ' 112' ' ' ALA . 3.4 t -99.16 142.25 15.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 109.284 179.966 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 106' ' ' CYS . . . . . 0.807 ' O ' ' N ' ' A' ' 110' ' ' THR . 41.3 t -86.55 103.46 15.08 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.495 1.122 . . . . 0.0 108.357 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 18.9 mm-40 -49.39 -14.85 0.11 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.516 1.135 . . . . 0.0 110.295 -179.938 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 108' ' ' VAL . . . . . 0.65 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 14.6 t -78.02 -73.77 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.436 1.085 . . . . 0.0 109.306 179.945 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 109' ' ' CYS . . . . . 0.779 ' O ' ' OG1' ' A' ' 110' ' ' THR . 21.9 p -85.4 -17.45 36.59 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.445 1.09 . . . . 0.0 108.339 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 110' ' ' THR . . . . . 0.807 ' N ' ' O ' ' A' ' 106' ' ' CYS . 6.7 p 77.42 13.5 1.93 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.457 1.098 . . . . 0.0 110.429 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 111' ' ' ARG . . . . . 0.545 ' HB2' ' SG ' ' A' ' 109' ' ' CYS . 27.1 mtt-85 -79.84 134.05 36.31 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.543 1.152 . . . . 0.0 110.385 179.93 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 112' ' ' ALA . . . . . 0.627 ' HA ' ' HA ' ' A' ' 105' ' ' VAL . . . -92.34 160.72 14.98 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.563 1.165 . . . . 0.0 109.229 -179.943 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 58.2 m-85 -141.29 177.2 8.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 111.029 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -83.72 -48.95 9.59 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 109.307 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 3.9 mtt180 -122.73 147.93 45.92 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.486 1.116 . . . . 0.0 110.295 -179.969 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 116' ' ' GLN . . . . . 0.53 ' HB2' ' CE1' ' A' ' 104' ' ' PHE . 5.8 tt0 -56.96 -36.78 70.69 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.48 1.113 . . . . 0.0 110.291 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 2.1 mm-40 -40.32 -57.18 1.81 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.519 1.137 . . . . 0.0 110.34 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 118' ' ' TYR . . . . . 0.4 ' O ' ' HB3' ' A' ' 122' ' ' HIS . 30.7 m-85 -60.63 -30.88 70.14 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.425 1.078 . . . . 0.0 110.959 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 119' ' ' LEU . . . . . 0.464 ' C ' ' CD1' ' A' ' 119' ' ' LEU . 0.3 OUTLIER -72.26 -54.86 8.34 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.536 1.147 . . . . 0.0 109.295 -179.961 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -53.67 -43.67 69.05 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.448 1.093 . . . . 0.0 109.356 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 121' ' ' ARG . . . . . 0.49 ' CD ' ' N ' ' A' ' 122' ' ' HIS . 0.0 OUTLIER -69.81 -52.19 27.26 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.579 1.174 . . . . 0.0 110.33 179.953 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 122' ' ' HIS . . . . . 0.49 ' N ' ' CD ' ' A' ' 121' ' ' ARG . 4.9 t60 -46.84 -30.53 2.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.432 1.083 . . . . 0.0 109.615 179.933 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 123' ' ' TYR . . . . . 0.451 ' CE1' ' CG2' ' A' ' 108' ' ' VAL . 0.1 OUTLIER -67.64 -34.36 76.81 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.422 1.076 . . . . 0.0 111.033 179.937 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 124' ' ' ARG . . . . . 0.466 ' N ' ' O ' ' A' ' 121' ' ' ARG . 45.2 ttp85 -57.29 -28.32 62.92 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.436 1.085 . . . . 0.0 110.348 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 125' ' ' SER . . . . . 0.453 ' OG ' ' O ' ' A' ' 122' ' ' HIS . 80.9 p -69.09 -37.27 78.35 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 0.0 109.976 -179.962 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 126' ' ' HIS . . . . . 0.589 ' CE1' HG13 ' A' ' 108' ' ' VAL . 49.8 m-70 -63.55 -26.43 68.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.415 1.072 . . . . 0.0 109.62 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 127' ' ' THR . . . . . 0.416 ' OG1' ' O ' ' A' ' 124' ' ' ARG . 65.0 p -92.11 -73.2 0.56 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.496 1.123 . . . . 0.0 110.381 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 128' ' ' ASN . . . . . . . . . . . . . 8.0 p-10 -174.83 116.92 0.18 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.553 1.158 . . . . 0.0 109.296 179.958 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 129' ' ' GLU . . . . . 0.473 ' HG2' ' N ' ' A' ' 130' ' ' LYS . 0.0 OUTLIER -122.61 157.46 32.1 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.521 1.138 . . . . 0.0 110.295 179.999 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 130' ' ' LYS . . . . . 0.473 ' N ' ' HG2' ' A' ' 129' ' ' GLU . 1.7 mmtt . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.54 1.15 . . . . 0.0 109.246 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 2.5 tpt180 . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 110.289 -0.263 . . . . 0.0 110.289 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 103' ' ' SER . . . . . 0.482 ' C ' ' CD1' ' A' ' 104' ' ' PHE . 16.2 m -75.22 -174.47 2.35 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.459 1.1 . . . . 0.0 109.989 -179.92 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 104' ' ' PHE . . . . . 0.569 ' CD2' ' HB2' ' A' ' 116' ' ' GLN . 21.5 m-85 -142.93 106.32 4.59 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.542 1.151 . . . . 0.0 110.946 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 105' ' ' VAL . . . . . 0.616 ' CG1' ' O ' ' A' ' 110' ' ' THR . 7.0 t -98.81 142.36 14.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.431 0 O-C-N 124.551 1.157 . . . . 0.0 109.285 179.942 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 106' ' ' CYS . . . . . 0.686 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 41.6 t -70.97 119.23 14.8 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.463 1.102 . . . . 0.0 108.286 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 4.9 mm-40 -71.23 4.24 2.98 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.542 1.151 . . . . 0.0 110.304 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 108' ' ' VAL . . . . . 0.686 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 60.0 t -99.64 -64.7 1.41 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 109.271 179.96 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 109' ' ' CYS . . . . . 0.822 ' O ' ' HB ' ' A' ' 110' ' ' THR . 23.0 p -89.93 -66.51 0.92 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.472 1.108 . . . . 0.0 108.35 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 110' ' ' THR . . . . . 0.822 ' HB ' ' O ' ' A' ' 109' ' ' CYS . 9.7 t 136.98 -5.85 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.554 1.158 . . . . 0.0 110.4 179.925 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 111' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -63.7 116.9 6.14 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.569 1.168 . . . . 0.0 110.326 179.941 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 112' ' ' ALA . . . . . . . . . . . . . . . -85.02 147.68 26.56 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.578 1.174 . . . . 0.0 109.364 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 72.9 m-85 -122.05 -85.13 0.66 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.437 1.086 . . . . 0.0 111.032 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . 172.04 -54.21 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.551 1.157 . . . . 0.0 109.285 -179.966 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 12.8 mtt85 -113.62 134.49 54.69 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.452 1.095 . . . . 0.0 110.264 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 116' ' ' GLN . . . . . 0.569 ' HB2' ' CD2' ' A' ' 104' ' ' PHE . 9.5 tt0 -49.28 -24.03 1.64 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.515 1.135 . . . . 0.0 110.291 179.945 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 4.2 tp10 -52.7 -64.41 0.83 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.549 1.156 . . . . 0.0 110.284 -179.914 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 118' ' ' TYR . . . . . . . . . . . . . 30.2 m-85 -58.5 -36.47 73.83 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.614 1.196 . . . . 0.0 111.064 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 119' ' ' LEU . . . . . 0.515 ' C ' ' CD1' ' A' ' 119' ' ' LEU . 0.2 OUTLIER -67.83 -45.5 74.48 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.433 1.083 . . . . 0.0 109.252 179.974 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 120' ' ' LYS . . . . . 0.427 ' O ' ' HB2' ' A' ' 123' ' ' TYR . 0.0 OUTLIER -56.61 -49.83 73.78 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.42 1.075 . . . . 0.0 109.299 -179.938 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 121' ' ' ARG . . . . . 0.521 ' O ' ' HB3' ' A' ' 124' ' ' ARG . 1.8 mpt_? -61.63 -50.77 71.22 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.552 1.158 . . . . 0.0 110.302 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 122' ' ' HIS . . . . . . . . . . . . . 10.0 t60 -49.91 -34.85 21.69 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.41 1.069 . . . . 0.0 109.63 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 123' ' ' TYR . . . . . 0.427 ' HB2' ' O ' ' A' ' 120' ' ' LYS . 0.1 OUTLIER -60.47 -24.89 65.6 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.479 1.112 . . . . 0.0 110.978 179.968 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 124' ' ' ARG . . . . . 0.521 ' HB3' ' O ' ' A' ' 121' ' ' ARG . 37.8 ttt-85 -61.52 -35.76 78.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.606 1.191 . . . . 0.0 110.237 -179.948 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 89.4 p -67.06 -19.24 65.63 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.524 1.14 . . . . 0.0 110.068 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 126' ' ' HIS . . . . . 0.597 ' CE1' HG11 ' A' ' 108' ' ' VAL . 32.1 m-70 -84.31 10.77 9.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.5 1.125 . . . . 0.0 109.537 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 127' ' ' THR . . . . . 0.43 ' CG2' ' C ' ' A' ' 126' ' ' HIS . 7.4 p -148.81 92.22 1.96 Allowed 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.555 1.159 . . . . 0.0 110.415 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 128' ' ' ASN . . . . . 0.664 ' O ' ' C ' ' A' ' 129' ' ' GLU . 27.1 t-20 177.07 91.44 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.459 1.099 . . . . 0.0 109.284 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 129' ' ' GLU . . . . . 0.664 ' C ' ' O ' ' A' ' 128' ' ' ASN . 0.9 OUTLIER -9.37 114.95 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.506 1.129 . . . . 0.0 110.25 -179.981 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 130' ' ' LYS . . . . . . . . . . . . . 1.6 ttpt . . . . . 0 C--N 1.326 -0.417 0 O-C-N 124.48 1.112 . . . . 0.0 109.336 -179.994 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 102' ' ' ARG . . . . . 0.499 ' O ' ' CE1' ' A' ' 104' ' ' PHE . 1.2 mtt180 . . . . . 0 N--CA 1.452 -0.347 0 N-CA-C 110.301 -0.259 . . . . 0.0 110.301 . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -48.06 173.89 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.515 1.134 . . . . 0.0 110.012 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 104' ' ' PHE . . . . . 0.625 ' CD1' ' O ' ' A' ' 114' ' ' ALA . 54.2 m-85 -142.6 117.03 9.64 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.569 1.168 . . . . 0.0 111.014 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 105' ' ' VAL . . . . . 0.575 ' CG1' ' O ' ' A' ' 110' ' ' THR . 39.8 t -118.11 139.33 45.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.472 1.108 . . . . 0.0 109.256 -179.947 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 106' ' ' CYS . . . . . 0.671 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 53.0 t -73.08 106.88 5.13 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.53 1.143 . . . . 0.0 108.303 179.961 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 26.2 mm-40 -60.19 -11.7 6.88 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.485 1.116 . . . . 0.0 110.247 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 108' ' ' VAL . . . . . 0.671 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 39.0 t -77.37 -64.56 0.87 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.516 1.135 . . . . 0.0 109.29 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 109' ' ' CYS . . . . . 0.835 ' O ' ' CB ' ' A' ' 110' ' ' THR . 19.7 p -90.52 -59.52 2.16 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.466 1.104 . . . . 0.0 108.359 179.94 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 110' ' ' THR . . . . . 0.835 ' CB ' ' O ' ' A' ' 109' ' ' CYS . 5.9 t 132.62 -3.21 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.504 1.127 . . . . 0.0 110.408 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 111' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.45 145.43 52.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.491 1.119 . . . . 0.0 110.257 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 112' ' ' ALA . . . . . 0.482 ' HB3' ' CG2' ' A' ' 105' ' ' VAL . . . -111.04 157.89 19.45 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.529 1.143 . . . . 0.0 109.312 179.959 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 96.7 m-85 -132.42 -96.27 0.32 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.541 1.151 . . . . 0.0 111.056 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 114' ' ' ALA . . . . . 0.625 ' O ' ' CD1' ' A' ' 104' ' ' PHE . . . -177.8 -58.15 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.545 1.153 . . . . 0.0 109.306 179.961 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 3.4 mtt180 -107.85 135.29 49.5 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.539 1.149 . . . . 0.0 110.242 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 116' ' ' GLN . . . . . 0.45 ' CG ' ' HG3' ' A' ' 120' ' ' LYS . 0.8 OUTLIER -48.86 -26.56 2.5 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.503 1.127 . . . . 0.0 110.273 -179.95 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 3.0 tp10 -50.46 -51.78 43.87 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 110.339 179.967 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 118' ' ' TYR . . . . . . . . . . . . . 47.8 m-85 -67.91 -40.12 83.46 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.508 1.13 . . . . 0.0 110.972 179.979 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 119' ' ' LEU . . . . . 0.481 ' O ' HD13 ' A' ' 119' ' ' LEU . 0.6 OUTLIER -65.58 -55.55 17.04 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 109.347 -179.986 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 120' ' ' LYS . . . . . 0.45 ' HG3' ' CG ' ' A' ' 116' ' ' GLN . 3.8 mtmt -52.07 -44.17 64.18 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.489 1.118 . . . . 0.0 109.324 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 121' ' ' ARG . . . . . 0.482 ' HD3' ' N ' ' A' ' 122' ' ' HIS . 0.0 OUTLIER -70.99 -45.77 63.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 110.356 179.933 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 122' ' ' HIS . . . . . 0.482 ' N ' ' HD3' ' A' ' 121' ' ' ARG . 6.9 t60 -51.56 -29.37 16.89 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.532 1.145 . . . . 0.0 109.611 179.951 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 123' ' ' TYR . . . . . 0.611 ' CE1' HG23 ' A' ' 108' ' ' VAL . 0.2 OUTLIER -66.35 -10.34 42.11 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.463 1.102 . . . . 0.0 111.025 -179.982 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 124' ' ' ARG . . . . . 0.42 ' O ' ' O ' ' A' ' 127' ' ' THR . 24.2 tpp180 -65.46 -44.37 87.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.448 1.093 . . . . 0.0 110.257 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 27.4 p -61.64 -22.09 64.96 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.473 1.108 . . . . 0.0 110.016 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 126' ' ' HIS . . . . . 0.555 ' CG ' HG12 ' A' ' 108' ' ' VAL . 35.6 m-70 -83.63 9.84 10.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.533 1.146 . . . . 0.0 109.613 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 127' ' ' THR . . . . . 0.443 ' CG2' ' C ' ' A' ' 126' ' ' HIS . 0.2 OUTLIER 173.98 112.5 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.473 1.108 . . . . 0.0 110.339 179.996 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 128' ' ' ASN . . . . . 0.416 ' C ' ' CD ' ' A' ' 129' ' ' GLU . 0.8 OUTLIER -134.9 -142.07 0.19 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.576 1.173 . . . . 0.0 109.268 179.989 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 129' ' ' GLU . . . . . 0.416 ' CD ' ' C ' ' A' ' 128' ' ' ASN . 10.6 mm-40 -125.09 58.36 1.27 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.536 1.147 . . . . 0.0 110.374 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 130' ' ' LYS . . . . . . . . . . . . . 10.9 ttpt . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.109 . . . . 0.0 109.34 179.97 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 10.1 tpp180 . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 110.288 -0.264 . . . . 0.0 110.288 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 5.5 p -179.86 177.42 0.68 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.521 1.138 . . . . 0.0 109.971 180.0 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 104' ' ' PHE . . . . . . . . . . . . . 96.1 m-85 -109.14 96.99 6.68 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.489 1.118 . . . . 0.0 111.016 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 105' ' ' VAL . . . . . 0.459 ' HA ' ' HA ' ' A' ' 112' ' ' ALA . 3.0 t -103.1 145.1 12.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.528 1.143 . . . . 0.0 109.338 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 106' ' ' CYS . . . . . 0.757 ' O ' ' N ' ' A' ' 110' ' ' THR . 47.2 t -81.69 103.86 11.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.146 . . . . 0.0 108.312 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 2.8 mp0 -54.12 -13.06 0.72 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.129 . . . . 0.0 110.266 -179.951 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 108' ' ' VAL . . . . . 0.69 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 22.9 t -78.08 -66.37 0.66 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.473 1.108 . . . . 0.0 109.307 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 109' ' ' CYS . . . . . 1.012 ' O ' ' OG1' ' A' ' 110' ' ' THR . 24.9 p -92.12 -32.55 15.09 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.457 1.098 . . . . 0.0 108.293 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 110' ' ' THR . . . . . 1.012 ' OG1' ' O ' ' A' ' 109' ' ' CYS . 29.8 p 90.06 30.16 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.117 . . . . 0.0 110.385 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 111' ' ' ARG . . . . . 0.416 ' C ' HG12 ' A' ' 105' ' ' VAL . 23.6 mtp85 -97.67 120.25 37.72 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.484 1.115 . . . . 0.0 110.334 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 112' ' ' ALA . . . . . 0.459 ' HA ' ' HA ' ' A' ' 105' ' ' VAL . . . -81.65 145.84 30.36 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.482 1.114 . . . . 0.0 109.315 -179.955 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . 0.409 ' CD1' ' HB3' ' A' ' 118' ' ' TYR . 73.1 m-85 -122.99 -88.27 0.62 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.572 1.17 . . . . 0.0 110.976 -179.952 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . 174.34 -53.65 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.559 1.162 . . . . 0.0 109.31 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 115' ' ' ARG . . . . . 0.493 ' CB ' ' HG2' ' A' ' 117' ' ' GLU . 30.6 mtt-85 -111.44 137.29 49.43 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.129 . . . . 0.0 110.264 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 116' ' ' GLN . . . . . . . . . . . . . 8.9 tt0 -48.27 -23.89 1.03 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 110.316 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 117' ' ' GLU . . . . . 0.493 ' HG2' ' CB ' ' A' ' 115' ' ' ARG . 0.6 OUTLIER -59.24 -66.76 0.46 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.467 1.104 . . . . 0.0 110.262 -179.937 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 118' ' ' TYR . . . . . 0.409 ' HB3' ' CD1' ' A' ' 113' ' ' PHE . 29.5 m-85 -47.99 -35.1 10.31 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.538 1.149 . . . . 0.0 110.964 -179.972 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 119' ' ' LEU . . . . . 0.498 ' C ' ' CD1' ' A' ' 119' ' ' LEU . 0.2 OUTLIER -76.01 -54.89 6.18 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.342 179.998 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 120' ' ' LYS . . . . . 0.424 ' O ' ' HB2' ' A' ' 123' ' ' TYR . 0.1 OUTLIER -51.14 -52.06 47.54 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.43 1.081 . . . . 0.0 109.274 -179.944 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 121' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.6 -51.87 67.57 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.452 1.095 . . . . 0.0 110.347 179.941 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 122' ' ' HIS . . . . . 0.403 ' HB3' ' O ' ' A' ' 118' ' ' TYR . 6.6 t60 -50.17 -34.4 22.37 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.551 1.157 . . . . 0.0 109.568 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 123' ' ' TYR . . . . . 0.54 ' CE1' HG22 ' A' ' 108' ' ' VAL . 0.1 OUTLIER -61.57 -22.68 65.4 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.128 . . . . 0.0 110.996 179.982 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 124' ' ' ARG . . . . . 0.403 ' C ' ' CD ' ' A' ' 124' ' ' ARG . 0.0 OUTLIER -62.87 -33.89 76.21 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.429 1.081 . . . . 0.0 110.306 179.987 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 84.5 p -67.25 -23.47 65.7 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.578 1.174 . . . . 0.0 110.039 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 126' ' ' HIS . . . . . 0.61 ' CE1' HG12 ' A' ' 108' ' ' VAL . 39.0 m-70 -80.83 7.02 11.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.11 . . . . 0.0 109.607 -180.0 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 127' ' ' THR . . . . . . . . . . . . . 16.2 p -135.74 83.57 2.02 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.491 1.119 . . . . 0.0 110.457 179.957 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 128' ' ' ASN . . . . . . . . . . . . . 2.9 p-10 172.54 121.17 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 109.298 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 129' ' ' GLU . . . . . 0.495 ' CA ' ' OE1' ' A' ' 129' ' ' GLU . 2.9 tp10 -139.54 96.38 3.08 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 0.0 110.336 179.972 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 130' ' ' LYS . . . . . . . . . . . . . 5.4 pttp . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 109.264 -179.965 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 102' ' ' ARG . . . . . 0.421 ' O ' ' HA ' ' A' ' 114' ' ' ALA . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 110.311 -0.255 . . . . 0.0 110.311 . . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 103' ' ' SER . . . . . 0.664 ' O ' ' C ' ' A' ' 104' ' ' PHE . 4.4 m -125.82 -9.0 6.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.493 1.121 . . . . 0.0 110.017 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 104' ' ' PHE . . . . . 0.664 ' C ' ' O ' ' A' ' 103' ' ' SER . 76.2 m-85 -4.66 118.65 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.439 1.087 . . . . 0.0 110.991 179.962 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 105' ' ' VAL . . . . . 0.663 ' CG1' ' O ' ' A' ' 110' ' ' THR . 4.3 t -107.48 133.02 53.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.428 1.08 . . . . 0.0 109.24 -179.936 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 106' ' ' CYS . . . . . 0.543 ' O ' ' HA ' ' A' ' 110' ' ' THR . 41.0 t -65.53 127.24 31.04 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.532 1.145 . . . . 0.0 108.342 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 28.0 mm-40 -77.86 20.18 0.37 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 110.266 -179.956 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 108' ' ' VAL . . . . . 0.593 HG22 ' CE1' ' A' ' 123' ' ' TYR . 35.3 t -118.37 -67.66 1.14 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.542 0 O-C-N 124.504 1.127 . . . . 0.0 109.333 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 109' ' ' CYS . . . . . 0.687 ' O ' ' OG1' ' A' ' 110' ' ' THR . 20.3 p -87.97 -16.15 34.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.139 . . . . 0.0 108.28 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 110' ' ' THR . . . . . 0.687 ' OG1' ' O ' ' A' ' 109' ' ' CYS . 2.4 p 77.86 8.79 2.44 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.45 1.093 . . . . 0.0 110.404 179.97 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 111' ' ' ARG . . . . . 0.539 ' HB2' ' SG ' ' A' ' 109' ' ' CYS . 0.0 OUTLIER -76.44 153.02 35.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.457 1.098 . . . . 0.0 110.286 179.989 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 112' ' ' ALA . . . . . 0.542 ' HB1' ' O ' ' A' ' 103' ' ' SER . . . -113.98 153.59 29.07 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.452 1.095 . . . . 0.0 109.323 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 93.9 m-85 -132.69 -96.69 0.31 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.392 1.058 . . . . 0.0 111.036 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 114' ' ' ALA . . . . . 0.421 ' HA ' ' O ' ' A' ' 102' ' ' ARG . . . -175.77 -56.73 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.51 1.131 . . . . 0.0 109.314 179.962 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 115' ' ' ARG . . . . . 0.408 ' NH1' ' HG3' ' A' ' 115' ' ' ARG . 3.4 mtt85 -113.31 158.5 20.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.131 . . . . 0.0 110.294 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 116' ' ' GLN . . . . . 0.464 ' O ' ' N ' ' A' ' 120' ' ' LYS . 4.9 tp60 -62.76 -34.89 78.16 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 0.0 110.328 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 -45.1 -51.81 9.82 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.54 1.15 . . . . 0.0 110.272 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 118' ' ' TYR . . . . . . . . . . . . . 50.6 m-85 -70.11 -41.16 74.36 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.404 1.065 . . . . 0.0 111.006 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 119' ' ' LEU . . . . . 0.447 ' C ' ' CD1' ' A' ' 119' ' ' LEU . 0.3 OUTLIER -63.33 -56.92 12.45 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.444 1.09 . . . . 0.0 109.275 -179.986 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 120' ' ' LYS . . . . . 0.748 ' O ' ' HB2' ' A' ' 123' ' ' TYR . 0.3 OUTLIER -52.07 -64.82 0.69 Allowed 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.56 1.162 . . . . 0.0 109.319 -179.991 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 121' ' ' ARG . . . . . 0.406 ' O ' ' CB ' ' A' ' 124' ' ' ARG . 10.2 tpt180 -48.11 -46.12 33.67 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.494 1.121 . . . . 0.0 110.314 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 122' ' ' HIS . . . . . 0.484 ' CE1' ' SG ' ' A' ' 109' ' ' CYS . 10.0 t60 -50.11 -35.85 27.33 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.464 1.103 . . . . 0.0 109.565 -179.968 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 123' ' ' TYR . . . . . 0.748 ' HB2' ' O ' ' A' ' 120' ' ' LYS . 0.2 OUTLIER -64.66 -15.24 61.02 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.465 1.103 . . . . 0.0 110.998 179.971 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 124' ' ' ARG . . . . . 0.414 ' NH1' ' HG3' ' A' ' 124' ' ' ARG . 0.0 OUTLIER -59.76 -30.92 69.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.426 1.079 . . . . 0.0 110.248 -179.933 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 99.7 p -78.7 -23.33 45.64 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.489 1.118 . . . . 0.0 110.012 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 126' ' ' HIS . . . . . 0.523 ' CE1' HG12 ' A' ' 108' ' ' VAL . 19.2 m-70 -77.72 3.09 14.9 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.442 1.089 . . . . 0.0 109.593 -179.956 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 127' ' ' THR . . . . . 0.431 HG21 ' O ' ' A' ' 123' ' ' TYR . 70.2 p -124.96 80.27 1.86 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.488 1.118 . . . . 0.0 110.374 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 128' ' ' ASN . . . . . . . . . . . . . 1.4 m120 170.43 -83.81 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.467 1.104 . . . . 0.0 109.229 179.959 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 129' ' ' GLU . . . . . . . . . . . . . 1.6 pm0 -147.52 165.71 29.49 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.537 1.148 . . . . 0.0 110.313 -179.963 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 130' ' ' LYS . . . . . . . . . . . . . 9.9 mtmt . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.47 1.106 . . . . 0.0 109.278 179.96 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.357 0 N-CA-C 110.306 -0.257 . . . . 0.0 110.306 . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 103' ' ' SER . . . . . 0.652 ' O ' ' C ' ' A' ' 104' ' ' PHE . 6.0 m -150.03 137.24 19.62 Favored 'General case' 0 C--N 1.323 -0.551 0 O-C-N 124.521 1.138 . . . . 0.0 110.023 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 104' ' ' PHE . . . . . 0.652 ' C ' ' O ' ' A' ' 103' ' ' SER . 42.2 m-85 -6.66 99.17 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 0.0 110.989 179.949 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 105' ' ' VAL . . . . . 0.542 ' CG2' ' O ' ' A' ' 103' ' ' SER . 2.6 t -112.4 147.54 16.09 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.392 1.057 . . . . 0.0 109.28 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 106' ' ' CYS . . . . . 0.66 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 48.2 t -79.73 95.82 6.08 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.15 . . . . 0.0 108.306 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 1.5 pt-20 -53.26 -13.16 0.48 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 0.0 110.367 179.955 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 108' ' ' VAL . . . . . 0.699 HG11 ' CG ' ' A' ' 126' ' ' HIS . 33.0 t -76.03 -69.64 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.509 1.13 . . . . 0.0 109.334 179.946 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 109' ' ' CYS . . . . . 0.467 ' O ' ' C ' ' A' ' 110' ' ' THR . 12.8 p -105.2 25.87 10.06 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.468 1.105 . . . . 0.0 108.273 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 110' ' ' THR . . . . . 0.652 ' N ' ' O ' ' A' ' 106' ' ' CYS . 36.8 p 32.89 78.86 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.448 1.093 . . . . 0.0 110.454 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 111' ' ' ARG . . . . . 0.418 ' N ' HG11 ' A' ' 105' ' ' VAL . 3.4 mtt85 -138.31 113.78 9.6 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 0.0 110.281 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 112' ' ' ALA . . . . . 0.48 ' HA ' ' HA ' ' A' ' 105' ' ' VAL . . . -75.67 153.11 37.39 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.595 1.184 . . . . 0.0 109.275 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 44.7 m-85 -137.71 178.49 7.07 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.462 1.101 . . . . 0.0 110.958 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -85.52 -43.34 13.62 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 109.254 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 27.7 mtt180 -129.46 153.91 47.49 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.473 1.108 . . . . 0.0 110.353 -179.932 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 116' ' ' GLN . . . . . . . . . . . . . 11.7 tt0 -63.08 -30.83 71.91 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.6 1.188 . . . . 0.0 110.302 -180.0 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 117' ' ' GLU . . . . . 0.458 ' OE1' ' CA ' ' A' ' 117' ' ' GLU . 0.2 OUTLIER -50.58 -59.59 3.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.56 1.162 . . . . 0.0 110.321 -179.983 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 118' ' ' TYR . . . . . . . . . . . . . 28.9 m-85 -55.63 -28.93 58.06 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.547 1.154 . . . . 0.0 111.063 179.942 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 119' ' ' LEU . . . . . 0.451 ' C ' ' CD1' ' A' ' 119' ' ' LEU . 0.3 OUTLIER -78.51 -57.36 3.81 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 0.0 109.299 179.991 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 7.4 ttmt -48.5 -43.85 35.41 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 0.0 109.36 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 121' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.35 -53.0 27.03 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.445 1.09 . . . . 0.0 110.289 179.963 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 122' ' ' HIS . . . . . 0.419 ' O ' ' OG ' ' A' ' 125' ' ' SER . 9.3 t60 -50.61 -34.07 24.61 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.129 . . . . 0.0 109.622 -179.961 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 123' ' ' TYR . . . . . 0.58 ' CE1' ' CG2' ' A' ' 108' ' ' VAL . 0.1 OUTLIER -60.73 -26.14 66.97 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 0.0 111.016 179.913 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.74 -30.98 71.34 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.129 . . . . 0.0 110.322 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 125' ' ' SER . . . . . 0.419 ' OG ' ' O ' ' A' ' 122' ' ' HIS . 86.2 p -68.31 -18.91 64.63 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.468 1.105 . . . . 0.0 109.958 -179.918 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 126' ' ' HIS . . . . . 0.699 ' CG ' HG11 ' A' ' 108' ' ' VAL . 39.7 m-70 -83.93 8.48 14.95 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.449 1.093 . . . . 0.0 109.563 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 127' ' ' THR . . . . . . . . . . . . . 17.2 p -136.22 81.44 1.88 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.488 1.118 . . . . 0.0 110.399 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 128' ' ' ASN . . . . . 0.424 ' O ' ' OE2' ' A' ' 129' ' ' GLU . 2.7 t-20 -177.96 98.95 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.517 1.136 . . . . 0.0 109.325 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 129' ' ' GLU . . . . . 0.424 ' OE2' ' O ' ' A' ' 128' ' ' ASN . 54.0 mm-40 -140.87 171.3 14.28 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.589 1.18 . . . . 0.0 110.323 179.953 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 130' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.442 1.089 . . . . 0.0 109.255 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 104' ' ' PHE . . . . . . . . . . . . . 52.2 m-85 . . . . . 0 N--CA 1.453 -0.302 0 CA-C-O 120.481 0.181 . . . . 0.0 111.023 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 105' ' ' VAL . . . . . 0.555 ' HA ' ' HA ' ' A' ' 112' ' ' ALA . 2.6 t -117.97 140.81 39.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.478 1.111 . . . . 0.0 109.318 -179.955 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 106' ' ' CYS . . . . . 0.723 ' O ' ' N ' ' A' ' 110' ' ' THR . 47.9 t -80.78 105.72 12.23 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.494 1.121 . . . . 0.0 108.348 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 3.0 pt-20 -53.44 -12.3 0.43 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.441 1.088 . . . . 0.0 110.312 -179.949 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 108' ' ' VAL . . . . . 0.645 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 21.3 t -81.57 -68.1 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.485 1.116 . . . . 0.0 109.376 179.931 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 109' ' ' CYS . . . . . 0.851 ' SG ' ' HB2' ' A' ' 111' ' ' ARG . 29.7 p -98.38 17.3 19.17 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.475 1.109 . . . . 0.0 108.288 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 110' ' ' THR . . . . . 0.723 ' N ' ' O ' ' A' ' 106' ' ' CYS . 22.8 p 41.39 23.48 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 110.417 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 111' ' ' ARG . . . . . 0.851 ' HB2' ' SG ' ' A' ' 109' ' ' CYS . 0.2 OUTLIER -84.27 133.45 34.56 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.456 1.097 . . . . 0.0 110.26 -179.945 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 112' ' ' ALA . . . . . 0.555 ' HA ' ' HA ' ' A' ' 105' ' ' VAL . . . -97.95 151.06 20.67 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.445 1.09 . . . . 0.0 109.255 -179.969 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 60.2 m-85 -129.92 174.26 9.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 110.993 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 114' ' ' ALA . . . . . 0.457 ' C ' ' HG3' ' A' ' 115' ' ' ARG . . . -88.34 -15.69 34.98 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.439 1.087 . . . . 0.0 109.331 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 115' ' ' ARG . . . . . 0.457 ' HG3' ' C ' ' A' ' 114' ' ' ALA . 9.7 mtt-85 -151.25 148.8 28.64 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.123 . . . . 0.0 110.312 179.943 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 116' ' ' GLN . . . . . 0.432 ' O ' ' HB3' ' A' ' 119' ' ' LEU . 34.8 tt0 -63.42 -32.24 73.62 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.52 1.138 . . . . 0.0 110.251 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 117' ' ' GLU . . . . . 0.415 ' CA ' ' OE1' ' A' ' 117' ' ' GLU . 3.2 tp10 -46.58 -62.82 1.2 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.518 1.137 . . . . 0.0 110.261 -179.927 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 118' ' ' TYR . . . . . 0.409 ' N ' ' HG3' ' A' ' 117' ' ' GLU . 19.7 m-85 -52.56 -31.13 34.35 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.496 1.122 . . . . 0.0 110.929 -179.915 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 119' ' ' LEU . . . . . 0.528 HD12 ' C ' ' A' ' 119' ' ' LEU . 1.1 tp -70.08 -63.46 1.08 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.45 1.094 . . . . 0.0 109.323 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 1.8 tttm -42.2 -52.43 4.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 0.0 109.287 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 121' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -64.44 -49.68 70.51 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.578 1.174 . . . . 0.0 110.323 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 122' ' ' HIS . . . . . 0.404 ' CB ' ' O ' ' A' ' 118' ' ' TYR . 8.5 t60 -48.44 -35.48 12.93 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.48 1.113 . . . . 0.0 109.598 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 123' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -62.34 -26.88 68.68 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.514 1.134 . . . . 0.0 111.047 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.32 -16.72 62.73 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.526 1.141 . . . . 0.0 110.28 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 59.8 p -90.54 -0.36 57.64 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.463 1.102 . . . . 0.0 110.03 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 126' ' ' HIS . . . . . 0.583 ' CG ' HG11 ' A' ' 108' ' ' VAL . 21.3 m-70 . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 109.578 -179.932 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 104' ' ' PHE . . . . . 0.499 ' CE2' ' HB2' ' A' ' 116' ' ' GLN . 83.1 m-85 . . . . . 0 N--CA 1.453 -0.319 0 CA-C-O 120.547 0.213 . . . . 0.0 110.995 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 105' ' ' VAL . . . . . 0.782 HG13 ' O ' ' A' ' 110' ' ' THR . 4.1 t -103.85 142.38 17.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.504 1.127 . . . . 0.0 109.298 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 106' ' ' CYS . . . . . 0.709 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 41.6 t -85.11 103.09 13.79 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.536 1.147 . . . . 0.0 108.323 179.916 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 4.2 mp0 -54.24 -11.96 0.57 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.526 1.141 . . . . 0.0 110.29 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 108' ' ' VAL . . . . . 0.709 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 21.5 t -79.96 -66.66 0.66 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.465 1.103 . . . . 0.0 109.279 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 109' ' ' CYS . . . . . 0.803 ' O ' ' HB ' ' A' ' 110' ' ' THR . 26.4 p -92.54 -61.71 1.55 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.55 1.156 . . . . 0.0 108.318 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 110' ' ' THR . . . . . 0.803 ' HB ' ' O ' ' A' ' 109' ' ' CYS . 5.0 t 138.01 -17.27 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.531 1.144 . . . . 0.0 110.392 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 111' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -53.08 121.75 8.04 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.563 1.164 . . . . 0.0 110.33 -179.967 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 112' ' ' ALA . . . . . 0.437 ' HA ' ' O ' ' A' ' 104' ' ' PHE . . . -84.98 167.42 15.88 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.45 1.094 . . . . 0.0 109.281 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 68.9 m-85 -147.85 176.61 10.0 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 111.036 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -88.39 -53.26 4.76 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.469 1.106 . . . . 0.0 109.353 179.934 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 4.1 mtt180 -115.42 144.81 43.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 110.311 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 116' ' ' GLN . . . . . 0.499 ' HB2' ' CE2' ' A' ' 104' ' ' PHE . 11.7 tt0 -53.94 -35.71 62.01 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.489 1.118 . . . . 0.0 110.321 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -43.23 -58.22 2.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 110.301 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 118' ' ' TYR . . . . . . . . . . . . . 21.4 m-85 -58.24 -29.28 65.63 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.526 1.141 . . . . 0.0 110.94 -179.964 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 119' ' ' LEU . . . . . 0.732 ' O ' HD12 ' A' ' 119' ' ' LEU . 0.3 OUTLIER -78.92 -58.32 3.3 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 0.0 109.309 179.97 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 120' ' ' LYS . . . . . 0.464 ' N ' ' O ' ' A' ' 116' ' ' GLN . 0.0 OUTLIER -48.54 -42.36 33.11 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.454 1.096 . . . . 0.0 109.338 -179.992 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 121' ' ' ARG . . . . . 0.478 ' O ' ' HB3' ' A' ' 124' ' ' ARG . 0.7 OUTLIER -68.78 -50.29 51.54 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.456 1.098 . . . . 0.0 110.285 179.962 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 122' ' ' HIS . . . . . . . . . . . . . 9.1 t60 -52.18 -34.15 43.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 0.0 109.561 -179.959 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 123' ' ' TYR . . . . . 0.572 ' CE1' ' CG2' ' A' ' 108' ' ' VAL . 0.1 OUTLIER -60.45 -26.2 66.57 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.494 1.121 . . . . 0.0 110.952 -179.986 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 124' ' ' ARG . . . . . 0.478 ' HB3' ' O ' ' A' ' 121' ' ' ARG . 9.7 ttp-105 -64.57 -30.99 72.01 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 110.314 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 96.5 p -73.36 -7.36 51.31 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 0.0 110.021 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 126' ' ' HIS . . . . . 0.589 ' CG ' HG11 ' A' ' 108' ' ' VAL . 24.0 m-70 . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.518 1.136 . . . . 0.0 109.644 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 104' ' ' PHE . . . . . 0.518 ' HB3' HD23 ' A' ' 119' ' ' LEU . 98.6 m-85 . . . . . 0 N--CA 1.453 -0.318 0 CA-C-O 120.558 0.218 . . . . 0.0 111.012 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 105' ' ' VAL . . . . . 0.702 HG12 ' HA ' ' A' ' 110' ' ' THR . 2.5 t -103.27 143.43 15.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.438 1.087 . . . . 0.0 109.264 -179.954 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 106' ' ' CYS . . . . . 0.706 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 51.1 t -75.47 93.37 2.96 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.471 1.107 . . . . 0.0 108.314 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 4.0 mm-40 -43.21 -23.41 0.05 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.467 1.104 . . . . 0.0 110.339 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 108' ' ' VAL . . . . . 0.706 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 50.6 t -67.25 -65.63 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.503 1.127 . . . . 0.0 109.278 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 109' ' ' CYS . . . . . 0.788 ' O ' HG22 ' A' ' 110' ' ' THR . 27.2 p -95.39 -44.31 7.62 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.58 1.175 . . . . 0.0 108.296 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 110' ' ' THR . . . . . 0.788 HG22 ' O ' ' A' ' 109' ' ' CYS . 1.5 t 99.67 39.42 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.506 1.129 . . . . 0.0 110.421 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 111' ' ' ARG . . . . . 0.434 HH21 ' CE1' ' A' ' 122' ' ' HIS . 21.4 mtm180 -103.64 90.72 3.75 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.508 1.13 . . . . 0.0 110.217 -179.936 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 112' ' ' ALA . . . . . 0.694 ' HB2' HG22 ' A' ' 105' ' ' VAL . . . -54.51 141.89 29.54 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.523 1.14 . . . . 0.0 109.303 179.961 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 113' ' ' PHE . . . . . 0.509 ' O ' ' HB2' ' A' ' 114' ' ' ALA . 69.2 m-85 -120.23 -87.59 0.64 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.471 1.107 . . . . 0.0 111.026 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 114' ' ' ALA . . . . . 0.509 ' HB2' ' O ' ' A' ' 113' ' ' PHE . . . 175.18 -54.27 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.424 1.077 . . . . 0.0 109.288 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 115' ' ' ARG . . . . . 0.415 ' C ' ' N ' ' A' ' 117' ' ' GLU . 0.9 OUTLIER -113.24 134.74 54.44 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.569 1.168 . . . . 0.0 110.328 179.939 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 116' ' ' GLN . . . . . 0.425 ' O ' ' HG2' ' A' ' 116' ' ' GLN . 0.4 OUTLIER -46.69 -23.0 0.35 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.527 1.142 . . . . 0.0 110.33 179.972 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 117' ' ' GLU . . . . . 0.421 ' CG ' ' N ' ' A' ' 118' ' ' TYR . 0.1 OUTLIER -56.93 -69.23 0.16 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.461 1.101 . . . . 0.0 110.267 179.981 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 118' ' ' TYR . . . . . 0.421 ' N ' ' CG ' ' A' ' 117' ' ' GLU . 31.1 m-85 -49.73 -36.19 24.73 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.487 1.117 . . . . 0.0 111.005 -179.951 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 119' ' ' LEU . . . . . 0.863 ' O ' HD12 ' A' ' 119' ' ' LEU . 0.3 OUTLIER -71.19 -50.92 28.07 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.518 1.136 . . . . 0.0 109.317 -179.984 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 120' ' ' LYS . . . . . 0.42 ' HB2' ' O ' ' A' ' 116' ' ' GLN . 0.1 OUTLIER -55.37 -50.16 70.41 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.607 1.192 . . . . 0.0 109.312 179.97 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 121' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -60.02 -55.16 37.37 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.513 1.133 . . . . 0.0 110.315 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 122' ' ' HIS . . . . . 0.434 ' CE1' HH21 ' A' ' 111' ' ' ARG . 7.7 t60 -49.76 -35.15 21.35 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.543 1.152 . . . . 0.0 109.585 -179.961 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 123' ' ' TYR . . . . . 0.505 ' CE1' ' CG2' ' A' ' 108' ' ' VAL . 0.1 OUTLIER -60.42 -17.63 45.53 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.461 1.101 . . . . 0.0 111.04 179.972 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 124' ' ' ARG . . . . . 0.505 ' O ' ' CD ' ' A' ' 124' ' ' ARG . 0.0 OUTLIER -70.22 -28.13 65.03 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 110.326 179.964 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 90.4 p -76.86 -4.29 42.93 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.553 1.158 . . . . 0.0 110.008 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 126' ' ' HIS . . . . . 0.618 ' CG ' HG11 ' A' ' 108' ' ' VAL . 30.1 m-70 . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 0.0 109.584 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 104' ' ' PHE . . . . . 0.572 ' CD1' ' O ' ' A' ' 114' ' ' ALA . 55.7 m-85 . . . . . 0 N--CA 1.453 -0.285 0 CA-C-O 120.444 0.164 . . . . 0.0 111.037 . . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 105' ' ' VAL . . . . . 0.782 HG22 ' HB2' ' A' ' 112' ' ' ALA . 20.2 t -114.13 134.66 56.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.495 1.122 . . . . 0.0 109.35 179.94 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 106' ' ' CYS . . . . . 0.546 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 49.3 t -64.83 120.28 12.21 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.477 1.111 . . . . 0.0 108.265 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 61.9 mm-40 -74.8 3.84 7.39 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.575 1.172 . . . . 0.0 110.27 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 108' ' ' VAL . . . . . 0.646 HG21 ' CE1' ' A' ' 123' ' ' TYR . 28.4 t -96.44 -63.22 1.63 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.525 1.141 . . . . 0.0 109.301 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 109' ' ' CYS . . . . . 1.13 ' O ' ' OG1' ' A' ' 110' ' ' THR . 22.3 p -91.94 -53.87 4.09 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.111 . . . . 0.0 108.289 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 110' ' ' THR . . . . . 1.13 ' OG1' ' O ' ' A' ' 109' ' ' CYS . 16.3 p 123.61 4.23 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.575 1.172 . . . . 0.0 110.492 -179.929 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 111' ' ' ARG . . . . . 0.417 ' HG2' HH11 ' A' ' 111' ' ' ARG . 0.0 OUTLIER -77.51 129.48 35.75 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.479 1.112 . . . . 0.0 110.284 -179.984 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 112' ' ' ALA . . . . . 0.782 ' HB2' HG22 ' A' ' 105' ' ' VAL . . . -94.53 158.54 15.5 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.466 1.104 . . . . 0.0 109.287 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 86.9 m-85 -132.54 -95.26 0.33 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.515 1.135 . . . . 0.0 111.042 179.936 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 114' ' ' ALA . . . . . 0.572 ' O ' ' CD1' ' A' ' 104' ' ' PHE . . . -175.94 -60.62 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.444 1.09 . . . . 0.0 109.34 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 3.7 mtt180 -110.63 135.94 50.49 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.489 1.118 . . . . 0.0 110.308 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 116' ' ' GLN . . . . . 0.451 ' O ' ' N ' ' A' ' 120' ' ' LYS . 0.3 OUTLIER -44.76 -35.61 2.79 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 110.371 179.97 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -41.79 -51.89 4.09 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.549 1.155 . . . . 0.0 110.333 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 118' ' ' TYR . . . . . . . . . . . . . 47.2 m-85 -70.36 -38.85 74.86 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.445 1.091 . . . . 0.0 110.967 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 119' ' ' LEU . . . . . 0.714 ' O ' HD12 ' A' ' 119' ' ' LEU . 0.3 OUTLIER -64.44 -56.71 12.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.465 1.103 . . . . 0.0 109.318 179.96 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 120' ' ' LYS . . . . . 0.771 ' HG3' ' N ' ' A' ' 121' ' ' ARG . 0.0 OUTLIER -52.13 -45.4 64.96 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.491 1.119 . . . . 0.0 109.401 179.95 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 121' ' ' ARG . . . . . 0.771 ' N ' ' HG3' ' A' ' 120' ' ' LYS . 4.0 tpt180 -66.25 -49.11 68.31 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.547 1.154 . . . . 0.0 110.342 179.953 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 122' ' ' HIS . . . . . . . . . . . . . 11.1 t60 -48.94 -25.84 2.16 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.415 1.072 . . . . 0.0 109.64 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 123' ' ' TYR . . . . . 0.646 ' CE1' HG21 ' A' ' 108' ' ' VAL . 0.2 OUTLIER -73.72 -5.18 39.03 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.501 1.126 . . . . 0.0 110.977 -180.0 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 124' ' ' ARG . . . . . 0.444 ' N ' ' O ' ' A' ' 121' ' ' ARG . 0.0 OUTLIER -66.56 -41.68 88.24 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.53 1.144 . . . . 0.0 110.325 179.986 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 34.3 p -67.64 -35.49 79.0 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.447 1.092 . . . . 0.0 109.98 179.946 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 126' ' ' HIS . . . . . 0.571 ' CG ' HG11 ' A' ' 108' ' ' VAL . 23.7 m-70 . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.133 . . . . 0.0 109.59 -179.949 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 104' ' ' PHE . . . . . 0.53 ' CE1' ' HB2' ' A' ' 116' ' ' GLN . 66.0 m-85 . . . . . 0 N--CA 1.453 -0.309 0 CA-C-O 120.567 0.223 . . . . 0.0 111.005 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 105' ' ' VAL . . . . . 0.563 ' HA ' ' HA ' ' A' ' 112' ' ' ALA . 3.4 t -99.16 142.25 15.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 109.284 179.966 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 106' ' ' CYS . . . . . 0.807 ' O ' ' N ' ' A' ' 110' ' ' THR . 41.3 t -86.55 103.46 15.08 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.495 1.122 . . . . 0.0 108.357 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 18.9 mm-40 -49.39 -14.85 0.11 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.516 1.135 . . . . 0.0 110.295 -179.938 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 108' ' ' VAL . . . . . 0.651 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 14.6 t -78.02 -73.77 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.436 1.085 . . . . 0.0 109.306 179.945 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 109' ' ' CYS . . . . . 0.779 ' O ' ' OG1' ' A' ' 110' ' ' THR . 21.9 p -85.4 -17.45 36.59 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.445 1.09 . . . . 0.0 108.339 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 110' ' ' THR . . . . . 0.807 ' N ' ' O ' ' A' ' 106' ' ' CYS . 6.7 p 77.42 13.5 1.93 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.457 1.098 . . . . 0.0 110.429 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 111' ' ' ARG . . . . . 0.544 ' HB2' ' SG ' ' A' ' 109' ' ' CYS . 27.1 mtt-85 -79.84 134.05 36.31 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.543 1.152 . . . . 0.0 110.385 179.93 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 112' ' ' ALA . . . . . 0.563 ' HA ' ' HA ' ' A' ' 105' ' ' VAL . . . -92.34 160.72 14.98 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.563 1.165 . . . . 0.0 109.229 -179.943 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 58.2 m-85 -141.29 177.2 8.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 111.029 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -83.72 -48.95 9.59 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 109.307 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 3.9 mtt180 -122.73 147.93 45.92 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.486 1.116 . . . . 0.0 110.295 -179.969 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 116' ' ' GLN . . . . . 0.53 ' HB2' ' CE1' ' A' ' 104' ' ' PHE . 5.8 tt0 -56.96 -36.78 70.69 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.48 1.113 . . . . 0.0 110.291 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 2.1 mm-40 -40.32 -57.18 1.81 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.519 1.137 . . . . 0.0 110.34 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 118' ' ' TYR . . . . . 0.402 ' O ' ' HB3' ' A' ' 122' ' ' HIS . 30.7 m-85 -60.63 -30.88 70.14 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.425 1.078 . . . . 0.0 110.959 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 119' ' ' LEU . . . . . 0.815 ' O ' HD12 ' A' ' 119' ' ' LEU . 0.3 OUTLIER -72.26 -54.86 8.34 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.536 1.147 . . . . 0.0 109.295 -179.961 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -53.67 -43.67 69.05 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.448 1.093 . . . . 0.0 109.356 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 121' ' ' ARG . . . . . 0.49 ' CD ' ' N ' ' A' ' 122' ' ' HIS . 0.0 OUTLIER -69.81 -52.19 27.26 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.579 1.174 . . . . 0.0 110.33 179.953 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 122' ' ' HIS . . . . . 0.49 ' N ' ' CD ' ' A' ' 121' ' ' ARG . 4.9 t60 -46.84 -30.53 2.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.432 1.083 . . . . 0.0 109.615 179.933 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 123' ' ' TYR . . . . . 0.451 ' CE1' ' CG2' ' A' ' 108' ' ' VAL . 0.1 OUTLIER -67.64 -34.36 76.81 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.422 1.076 . . . . 0.0 111.033 179.937 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 124' ' ' ARG . . . . . 0.466 ' N ' ' O ' ' A' ' 121' ' ' ARG . 45.2 ttp85 -57.29 -28.32 62.92 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.436 1.085 . . . . 0.0 110.348 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 80.9 p -69.09 -37.27 78.35 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 0.0 109.976 -179.962 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 126' ' ' HIS . . . . . 0.539 ' CG ' HG11 ' A' ' 108' ' ' VAL . 49.8 m-70 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.415 1.072 . . . . 0.0 109.62 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 104' ' ' PHE . . . . . 0.617 ' HB3' HD23 ' A' ' 119' ' ' LEU . 21.5 m-85 . . . . . 0 N--CA 1.454 -0.257 0 CA-C-O 120.54 0.209 . . . . 0.0 110.946 . . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 105' ' ' VAL . . . . . 0.616 ' CG1' ' O ' ' A' ' 110' ' ' THR . 7.0 t -98.81 142.36 14.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.431 0 O-C-N 124.551 1.157 . . . . 0.0 109.285 179.942 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 106' ' ' CYS . . . . . 0.687 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 41.6 t -70.97 119.23 14.8 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.463 1.102 . . . . 0.0 108.286 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 4.9 mm-40 -71.23 4.24 2.98 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.542 1.151 . . . . 0.0 110.304 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 108' ' ' VAL . . . . . 0.687 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 60.0 t -99.64 -64.7 1.41 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 109.271 179.96 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 109' ' ' CYS . . . . . 0.883 ' O ' ' HB ' ' A' ' 110' ' ' THR . 23.0 p -89.93 -66.51 0.92 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.472 1.108 . . . . 0.0 108.35 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 110' ' ' THR . . . . . 0.883 ' HB ' ' O ' ' A' ' 109' ' ' CYS . 9.7 t 136.98 -5.85 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.554 1.158 . . . . 0.0 110.4 179.925 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 111' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -63.7 116.9 6.14 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.569 1.168 . . . . 0.0 110.326 179.941 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 112' ' ' ALA . . . . . 0.479 ' HB2' HG22 ' A' ' 105' ' ' VAL . . . -85.02 147.68 26.56 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.578 1.174 . . . . 0.0 109.364 179.964 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 113' ' ' PHE . . . . . 0.553 ' O ' ' HB2' ' A' ' 114' ' ' ALA . 72.9 m-85 -122.05 -85.13 0.66 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.437 1.086 . . . . 0.0 111.032 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 114' ' ' ALA . . . . . 0.553 ' HB2' ' O ' ' A' ' 113' ' ' PHE . . . 172.04 -54.21 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.551 1.157 . . . . 0.0 109.285 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 12.8 mtt85 -113.62 134.49 54.69 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.452 1.095 . . . . 0.0 110.264 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 116' ' ' GLN . . . . . 0.569 ' HB2' ' CD2' ' A' ' 104' ' ' PHE . 9.5 tt0 -49.28 -24.03 1.64 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.515 1.135 . . . . 0.0 110.291 179.945 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 4.2 tp10 -52.7 -64.41 0.83 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.549 1.156 . . . . 0.0 110.284 -179.914 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 118' ' ' TYR . . . . . . . . . . . . . 30.2 m-85 -58.5 -36.47 73.83 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.614 1.196 . . . . 0.0 111.064 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 119' ' ' LEU . . . . . 0.996 ' O ' HD12 ' A' ' 119' ' ' LEU . 0.2 OUTLIER -67.83 -45.5 74.48 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.433 1.083 . . . . 0.0 109.252 179.974 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 120' ' ' LYS . . . . . 0.428 ' O ' ' HB2' ' A' ' 123' ' ' TYR . 0.0 OUTLIER -56.61 -49.83 73.78 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.42 1.075 . . . . 0.0 109.299 -179.938 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 121' ' ' ARG . . . . . 0.521 ' O ' ' HB3' ' A' ' 124' ' ' ARG . 1.8 mpt_? -61.63 -50.77 71.22 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.552 1.158 . . . . 0.0 110.302 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 122' ' ' HIS . . . . . . . . . . . . . 10.0 t60 -49.91 -34.85 21.69 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.41 1.069 . . . . 0.0 109.63 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 123' ' ' TYR . . . . . 0.428 ' HB2' ' O ' ' A' ' 120' ' ' LYS . 0.1 OUTLIER -60.47 -24.89 65.6 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.479 1.112 . . . . 0.0 110.978 179.968 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 124' ' ' ARG . . . . . 0.521 ' HB3' ' O ' ' A' ' 121' ' ' ARG . 37.8 ttt-85 -61.52 -35.76 78.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.606 1.191 . . . . 0.0 110.237 -179.948 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 89.4 p -67.06 -19.24 65.63 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.524 1.14 . . . . 0.0 110.068 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 126' ' ' HIS . . . . . 0.564 ' CG ' HG11 ' A' ' 108' ' ' VAL . 32.1 m-70 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.5 1.125 . . . . 0.0 109.537 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 104' ' ' PHE . . . . . 0.625 ' CD1' ' O ' ' A' ' 114' ' ' ALA . 54.2 m-85 . . . . . 0 N--CA 1.453 -0.317 0 CA-C-O 120.531 0.205 . . . . 0.0 111.014 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 105' ' ' VAL . . . . . 0.78 HG22 ' HB2' ' A' ' 112' ' ' ALA . 39.8 t -118.11 139.33 45.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.472 1.108 . . . . 0.0 109.256 -179.947 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 106' ' ' CYS . . . . . 0.669 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 53.0 t -73.08 106.88 5.13 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.53 1.143 . . . . 0.0 108.303 179.961 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 26.2 mm-40 -60.19 -11.7 6.88 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.485 1.116 . . . . 0.0 110.247 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 108' ' ' VAL . . . . . 0.669 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 39.0 t -77.37 -64.56 0.87 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.516 1.135 . . . . 0.0 109.29 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 109' ' ' CYS . . . . . 0.835 ' O ' ' CB ' ' A' ' 110' ' ' THR . 19.7 p -90.52 -59.52 2.16 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.466 1.104 . . . . 0.0 108.359 179.94 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 110' ' ' THR . . . . . 0.835 ' CB ' ' O ' ' A' ' 109' ' ' CYS . 5.9 t 132.62 -3.21 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.504 1.127 . . . . 0.0 110.408 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 111' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.45 145.43 52.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.491 1.119 . . . . 0.0 110.257 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 112' ' ' ALA . . . . . 0.78 ' HB2' HG22 ' A' ' 105' ' ' VAL . . . -111.04 157.89 19.45 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.529 1.143 . . . . 0.0 109.312 179.959 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 96.7 m-85 -132.42 -96.27 0.32 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.541 1.151 . . . . 0.0 111.056 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 114' ' ' ALA . . . . . 0.625 ' O ' ' CD1' ' A' ' 104' ' ' PHE . . . -177.8 -58.15 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.545 1.153 . . . . 0.0 109.306 179.961 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 3.4 mtt180 -107.85 135.29 49.5 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.539 1.149 . . . . 0.0 110.242 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 116' ' ' GLN . . . . . 0.449 ' CG ' ' HG3' ' A' ' 120' ' ' LYS . 0.8 OUTLIER -48.86 -26.56 2.5 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.503 1.127 . . . . 0.0 110.273 -179.95 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 3.0 tp10 -50.46 -51.78 43.87 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 110.339 179.967 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 118' ' ' TYR . . . . . . . . . . . . . 47.8 m-85 -67.91 -40.12 83.46 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.508 1.13 . . . . 0.0 110.972 179.979 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 119' ' ' LEU . . . . . 0.703 ' O ' HD12 ' A' ' 119' ' ' LEU . 0.6 OUTLIER -65.58 -55.55 17.04 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 109.347 -179.986 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 120' ' ' LYS . . . . . 0.449 ' HG3' ' CG ' ' A' ' 116' ' ' GLN . 3.8 mtmt -52.07 -44.17 64.18 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.489 1.118 . . . . 0.0 109.324 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 121' ' ' ARG . . . . . 0.481 ' HD3' ' N ' ' A' ' 122' ' ' HIS . 0.0 OUTLIER -70.99 -45.77 63.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 110.356 179.933 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 122' ' ' HIS . . . . . 0.481 ' N ' ' HD3' ' A' ' 121' ' ' ARG . 6.9 t60 -51.56 -29.37 16.89 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.532 1.145 . . . . 0.0 109.611 179.951 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 123' ' ' TYR . . . . . 0.643 ' CE1' HG21 ' A' ' 108' ' ' VAL . 0.2 OUTLIER -66.35 -10.34 42.11 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.463 1.102 . . . . 0.0 111.025 -179.982 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 24.2 tpp180 -65.46 -44.37 87.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.448 1.093 . . . . 0.0 110.257 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 27.4 p -61.64 -22.09 64.96 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.473 1.108 . . . . 0.0 110.016 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 126' ' ' HIS . . . . . 0.618 ' CG ' HG11 ' A' ' 108' ' ' VAL . 35.6 m-70 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.533 1.146 . . . . 0.0 109.613 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 104' ' ' PHE . . . . . . . . . . . . . 96.1 m-85 . . . . . 0 N--CA 1.453 -0.287 0 CA-C-O 120.478 0.18 . . . . 0.0 111.016 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 105' ' ' VAL . . . . . 0.587 HG22 ' HB2' ' A' ' 112' ' ' ALA . 3.0 t -103.1 145.1 12.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.528 1.143 . . . . 0.0 109.338 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 106' ' ' CYS . . . . . 0.757 ' O ' ' N ' ' A' ' 110' ' ' THR . 47.2 t -81.69 103.86 11.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.146 . . . . 0.0 108.312 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 2.8 mp0 -54.12 -13.06 0.72 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.129 . . . . 0.0 110.266 -179.951 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 108' ' ' VAL . . . . . 0.688 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 22.9 t -78.08 -66.37 0.66 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.473 1.108 . . . . 0.0 109.307 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 109' ' ' CYS . . . . . 1.012 ' O ' ' OG1' ' A' ' 110' ' ' THR . 24.9 p -92.12 -32.55 15.09 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.457 1.098 . . . . 0.0 108.293 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 110' ' ' THR . . . . . 1.012 ' OG1' ' O ' ' A' ' 109' ' ' CYS . 29.8 p 90.06 30.16 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.117 . . . . 0.0 110.385 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 111' ' ' ARG . . . . . 0.404 ' HB2' ' SG ' ' A' ' 109' ' ' CYS . 23.6 mtp85 -97.67 120.25 37.72 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.484 1.115 . . . . 0.0 110.334 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 112' ' ' ALA . . . . . 0.587 ' HB2' HG22 ' A' ' 105' ' ' VAL . . . -81.65 145.84 30.36 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.482 1.114 . . . . 0.0 109.315 -179.955 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 113' ' ' PHE . . . . . 0.527 ' O ' ' HB2' ' A' ' 114' ' ' ALA . 73.1 m-85 -122.99 -88.27 0.62 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.572 1.17 . . . . 0.0 110.976 -179.952 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 114' ' ' ALA . . . . . 0.527 ' HB2' ' O ' ' A' ' 113' ' ' PHE . . . 174.34 -53.65 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.559 1.162 . . . . 0.0 109.31 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 115' ' ' ARG . . . . . 0.493 ' CB ' ' HG2' ' A' ' 117' ' ' GLU . 30.6 mtt-85 -111.44 137.29 49.43 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.129 . . . . 0.0 110.264 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 116' ' ' GLN . . . . . . . . . . . . . 8.9 tt0 -48.27 -23.89 1.03 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 110.316 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 117' ' ' GLU . . . . . 0.493 ' HG2' ' CB ' ' A' ' 115' ' ' ARG . 0.6 OUTLIER -59.24 -66.76 0.46 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.467 1.104 . . . . 0.0 110.262 -179.937 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 118' ' ' TYR . . . . . 0.409 ' HB3' ' CD1' ' A' ' 113' ' ' PHE . 29.5 m-85 -47.99 -35.1 10.31 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.538 1.149 . . . . 0.0 110.964 -179.972 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 119' ' ' LEU . . . . . 0.851 ' O ' HD12 ' A' ' 119' ' ' LEU . 0.2 OUTLIER -76.01 -54.89 6.18 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.342 179.998 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 120' ' ' LYS . . . . . 0.424 ' O ' ' HB2' ' A' ' 123' ' ' TYR . 0.1 OUTLIER -51.14 -52.06 47.54 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.43 1.081 . . . . 0.0 109.274 -179.944 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 121' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.6 -51.87 67.57 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.452 1.095 . . . . 0.0 110.347 179.941 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 122' ' ' HIS . . . . . 0.403 ' HB3' ' O ' ' A' ' 118' ' ' TYR . 6.6 t60 -50.17 -34.4 22.37 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.551 1.157 . . . . 0.0 109.568 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 123' ' ' TYR . . . . . 0.53 ' CE1' HG21 ' A' ' 108' ' ' VAL . 0.1 OUTLIER -61.57 -22.68 65.4 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.128 . . . . 0.0 110.996 179.982 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 124' ' ' ARG . . . . . 0.403 ' C ' ' CD ' ' A' ' 124' ' ' ARG . 0.0 OUTLIER -62.87 -33.89 76.21 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.429 1.081 . . . . 0.0 110.306 179.987 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 84.5 p -67.25 -23.47 65.7 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.578 1.174 . . . . 0.0 110.039 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 126' ' ' HIS . . . . . 0.56 ' CG ' HG11 ' A' ' 108' ' ' VAL . 39.0 m-70 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.11 . . . . 0.0 109.607 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 104' ' ' PHE . . . . . . . . . . . . . 76.2 m-85 . . . . . 0 N--CA 1.453 -0.301 0 CA-C-O 120.534 0.207 . . . . 0.0 110.991 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 105' ' ' VAL . . . . . 0.663 ' CG1' ' O ' ' A' ' 110' ' ' THR . 4.3 t -107.48 133.02 53.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.428 1.08 . . . . 0.0 109.24 -179.936 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 106' ' ' CYS . . . . . 0.504 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 41.0 t -65.53 127.24 31.04 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.532 1.145 . . . . 0.0 108.342 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 28.0 mm-40 -77.86 20.18 0.37 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 110.266 -179.956 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 108' ' ' VAL . . . . . 0.617 HG11 ' CG ' ' A' ' 126' ' ' HIS . 35.3 t -118.37 -67.66 1.14 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.542 0 O-C-N 124.504 1.127 . . . . 0.0 109.333 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 109' ' ' CYS . . . . . 0.79 ' C ' HG23 ' A' ' 110' ' ' THR . 20.3 p -87.97 -16.15 34.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.139 . . . . 0.0 108.28 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 110' ' ' THR . . . . . 0.79 HG23 ' C ' ' A' ' 109' ' ' CYS . 2.4 p 77.86 8.79 2.44 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.45 1.093 . . . . 0.0 110.404 179.97 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 111' ' ' ARG . . . . . 0.538 ' HB2' ' SG ' ' A' ' 109' ' ' CYS . 0.0 OUTLIER -76.44 153.02 35.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.457 1.098 . . . . 0.0 110.286 179.989 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 112' ' ' ALA . . . . . 0.491 ' HB2' HG22 ' A' ' 105' ' ' VAL . . . -113.98 153.59 29.07 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.452 1.095 . . . . 0.0 109.323 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 93.9 m-85 -132.69 -96.69 0.31 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.392 1.058 . . . . 0.0 111.036 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -175.77 -56.73 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.51 1.131 . . . . 0.0 109.314 179.962 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 115' ' ' ARG . . . . . 0.417 ' CG ' HH11 ' A' ' 115' ' ' ARG . 3.4 mtt85 -113.31 158.5 20.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.131 . . . . 0.0 110.294 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 116' ' ' GLN . . . . . 0.464 ' O ' ' N ' ' A' ' 120' ' ' LYS . 4.9 tp60 -62.76 -34.89 78.16 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 0.0 110.328 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 -45.1 -51.81 9.82 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.54 1.15 . . . . 0.0 110.272 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 118' ' ' TYR . . . . . . . . . . . . . 50.6 m-85 -70.11 -41.16 74.36 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.404 1.065 . . . . 0.0 111.006 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 119' ' ' LEU . . . . . 0.767 ' O ' HD12 ' A' ' 119' ' ' LEU . 0.3 OUTLIER -63.33 -56.92 12.45 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.444 1.09 . . . . 0.0 109.275 -179.986 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 120' ' ' LYS . . . . . 0.748 ' O ' ' HB2' ' A' ' 123' ' ' TYR . 0.3 OUTLIER -52.07 -64.82 0.69 Allowed 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.56 1.162 . . . . 0.0 109.319 -179.991 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 121' ' ' ARG . . . . . 0.406 ' O ' ' CB ' ' A' ' 124' ' ' ARG . 10.2 tpt180 -48.11 -46.12 33.67 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.494 1.121 . . . . 0.0 110.314 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 122' ' ' HIS . . . . . 0.485 ' CE1' ' SG ' ' A' ' 109' ' ' CYS . 10.0 t60 -50.11 -35.85 27.33 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.464 1.103 . . . . 0.0 109.565 -179.968 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 123' ' ' TYR . . . . . 0.748 ' HB2' ' O ' ' A' ' 120' ' ' LYS . 0.2 OUTLIER -64.66 -15.24 61.02 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.465 1.103 . . . . 0.0 110.998 179.971 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 124' ' ' ARG . . . . . 0.413 ' NH1' ' HG3' ' A' ' 124' ' ' ARG . 0.0 OUTLIER -59.76 -30.92 69.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.426 1.079 . . . . 0.0 110.248 -179.933 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 99.7 p -78.7 -23.33 45.64 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.489 1.118 . . . . 0.0 110.012 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 126' ' ' HIS . . . . . 0.617 ' CG ' HG11 ' A' ' 108' ' ' VAL . 19.2 m-70 . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.442 1.089 . . . . 0.0 109.593 -179.956 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 104' ' ' PHE . . . . . 0.508 ' HB3' HD23 ' A' ' 119' ' ' LEU . 42.2 m-85 . . . . . 0 N--CA 1.453 -0.304 0 CA-C-O 120.572 0.225 . . . . 0.0 110.989 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 105' ' ' VAL . . . . . 0.732 HG13 ' N ' ' A' ' 112' ' ' ALA . 2.6 t -112.4 147.54 16.09 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.392 1.057 . . . . 0.0 109.28 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 106' ' ' CYS . . . . . 0.661 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 48.2 t -79.73 95.82 6.08 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.15 . . . . 0.0 108.306 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 1.5 pt-20 -53.26 -13.16 0.48 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 0.0 110.367 179.955 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 108' ' ' VAL . . . . . 0.661 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 33.0 t -76.03 -69.64 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.509 1.13 . . . . 0.0 109.334 179.946 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 109' ' ' CYS . . . . . 0.467 ' O ' ' C ' ' A' ' 110' ' ' THR . 12.8 p -105.2 25.87 10.06 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.468 1.105 . . . . 0.0 108.273 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 110' ' ' THR . . . . . 0.652 ' N ' ' O ' ' A' ' 106' ' ' CYS . 36.8 p 32.89 78.86 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.448 1.093 . . . . 0.0 110.454 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 111' ' ' ARG . . . . . 0.506 ' C ' HG13 ' A' ' 105' ' ' VAL . 3.4 mtt85 -138.31 113.78 9.6 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 0.0 110.281 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 112' ' ' ALA . . . . . 0.732 ' N ' HG13 ' A' ' 105' ' ' VAL . . . -75.67 153.11 37.39 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.595 1.184 . . . . 0.0 109.275 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 44.7 m-85 -137.71 178.49 7.07 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.462 1.101 . . . . 0.0 110.958 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -85.52 -43.34 13.62 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 109.254 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 115' ' ' ARG . . . . . 0.626 HH11 ' HE2' ' A' ' 118' ' ' TYR . 27.7 mtt180 -129.46 153.91 47.49 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.473 1.108 . . . . 0.0 110.353 -179.932 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 116' ' ' GLN . . . . . . . . . . . . . 11.7 tt0 -63.08 -30.83 71.91 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.6 1.188 . . . . 0.0 110.302 -180.0 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 117' ' ' GLU . . . . . 0.458 ' CA ' ' OE1' ' A' ' 117' ' ' GLU . 0.2 OUTLIER -50.58 -59.59 3.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.56 1.162 . . . . 0.0 110.321 -179.983 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 118' ' ' TYR . . . . . 0.626 ' HE2' HH11 ' A' ' 115' ' ' ARG . 28.9 m-85 -55.63 -28.93 58.06 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.547 1.154 . . . . 0.0 111.063 179.942 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 119' ' ' LEU . . . . . 0.757 ' O ' HD12 ' A' ' 119' ' ' LEU . 0.3 OUTLIER -78.51 -57.36 3.81 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 0.0 109.299 179.991 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 7.4 ttmt -48.5 -43.85 35.41 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 0.0 109.36 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 121' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.35 -53.0 27.03 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.445 1.09 . . . . 0.0 110.289 179.963 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 122' ' ' HIS . . . . . . . . . . . . . 9.3 t60 -50.61 -34.07 24.61 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.129 . . . . 0.0 109.622 -179.961 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 123' ' ' TYR . . . . . 0.58 ' CE1' ' CG2' ' A' ' 108' ' ' VAL . 0.1 OUTLIER -60.73 -26.14 66.97 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 0.0 111.016 179.913 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.74 -30.98 71.34 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.129 . . . . 0.0 110.322 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 86.2 p -68.31 -18.91 64.63 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.468 1.105 . . . . 0.0 109.958 -179.918 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 126' ' ' HIS . . . . . 0.594 ' CG ' HG11 ' A' ' 108' ' ' VAL . 39.7 m-70 . . . . . 0 C--N 1.326 -0.441 0 O-C-N 124.449 1.093 . . . . 0.0 109.563 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 40.8 ttp85 . . . . . 0 N--CA 1.452 -0.35 0 N-CA-C 110.371 -0.233 . . . . 0.0 110.371 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 15.2 m -57.63 -172.48 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 0.0 110.016 -179.942 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 104' ' ' PHE . . . . . . . . . . . . . 52.2 m-85 -138.2 119.54 14.74 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 0.0 111.023 179.945 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 105' ' ' VAL . . . . . 0.555 ' HA ' ' HA ' ' A' ' 112' ' ' ALA . 2.6 t -117.97 140.81 39.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.478 1.111 . . . . 0.0 109.318 -179.955 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 106' ' ' CYS . . . . . 0.723 ' O ' ' N ' ' A' ' 110' ' ' THR . 47.9 t -80.78 105.72 12.23 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.494 1.121 . . . . 0.0 108.348 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 3.0 pt-20 -53.44 -12.3 0.43 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.441 1.088 . . . . 0.0 110.312 -179.949 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 108' ' ' VAL . . . . . 0.645 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 21.3 t -81.57 -68.1 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.485 1.116 . . . . 0.0 109.376 179.931 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 109' ' ' CYS . . . . . 0.851 ' SG ' ' HB2' ' A' ' 111' ' ' ARG . 29.7 p -98.38 17.3 19.17 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.475 1.109 . . . . 0.0 108.288 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 110' ' ' THR . . . . . 0.723 ' N ' ' O ' ' A' ' 106' ' ' CYS . 22.8 p 41.39 23.48 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 110.417 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 111' ' ' ARG . . . . . 0.851 ' HB2' ' SG ' ' A' ' 109' ' ' CYS . 0.2 OUTLIER -84.27 133.45 34.56 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.456 1.097 . . . . 0.0 110.26 -179.945 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 112' ' ' ALA . . . . . 0.555 ' HA ' ' HA ' ' A' ' 105' ' ' VAL . . . -97.95 151.06 20.67 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.445 1.09 . . . . 0.0 109.255 -179.969 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 60.2 m-85 -129.92 174.26 9.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 110.993 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 114' ' ' ALA . . . . . 0.457 ' C ' ' HG3' ' A' ' 115' ' ' ARG . . . -88.34 -15.69 34.98 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.439 1.087 . . . . 0.0 109.331 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 115' ' ' ARG . . . . . 0.457 ' HG3' ' C ' ' A' ' 114' ' ' ALA . 9.7 mtt-85 -151.25 148.8 28.64 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.123 . . . . 0.0 110.312 179.943 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 116' ' ' GLN . . . . . 0.432 ' O ' ' HB3' ' A' ' 119' ' ' LEU . 34.8 tt0 -63.42 -32.24 73.62 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.52 1.138 . . . . 0.0 110.251 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 117' ' ' GLU . . . . . 0.415 ' OE1' ' CA ' ' A' ' 117' ' ' GLU . 3.2 tp10 -46.58 -62.82 1.2 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.518 1.137 . . . . 0.0 110.261 -179.927 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 118' ' ' TYR . . . . . 0.409 ' N ' ' HG3' ' A' ' 117' ' ' GLU . 19.7 m-85 -52.56 -31.13 34.35 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.496 1.122 . . . . 0.0 110.929 -179.915 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 119' ' ' LEU . . . . . 0.528 ' C ' HD12 ' A' ' 119' ' ' LEU . 1.1 tp -70.08 -63.46 1.08 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.45 1.094 . . . . 0.0 109.323 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 1.8 tttm -42.2 -52.43 4.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 0.0 109.287 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 121' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -64.44 -49.68 70.51 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.578 1.174 . . . . 0.0 110.323 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 122' ' ' HIS . . . . . 0.404 ' CB ' ' O ' ' A' ' 118' ' ' TYR . 8.5 t60 -48.44 -35.48 12.93 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.48 1.113 . . . . 0.0 109.598 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 123' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -62.34 -26.88 68.68 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.514 1.134 . . . . 0.0 111.047 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.32 -16.72 62.73 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.526 1.141 . . . . 0.0 110.28 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 59.8 p -90.54 -0.36 57.64 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.463 1.102 . . . . 0.0 110.03 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 126' ' ' HIS . . . . . 0.583 ' CG ' HG11 ' A' ' 108' ' ' VAL . 21.3 m-70 -100.2 4.1 44.12 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 109.578 -179.932 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 127' ' ' THR . . . . . . . . . . . . . 1.4 p -52.31 -22.89 4.98 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.497 1.123 . . . . 0.0 110.373 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 128' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -159.94 90.82 0.93 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 109.338 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 129' ' ' GLU . . . . . 0.507 ' CA ' ' OE1' ' A' ' 129' ' ' GLU . 1.6 tp10 -145.55 101.71 3.61 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.447 1.092 . . . . 0.0 110.302 -179.959 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 130' ' ' LYS . . . . . 0.423 ' N ' ' OE1' ' A' ' 129' ' ' GLU . 7.5 mtmt . . . . . 0 C--N 1.324 -0.516 0 O-C-N 124.539 1.149 . . . . 0.0 109.292 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 110.354 -0.239 . . . . 0.0 110.354 . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -61.49 -146.82 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 0.0 109.99 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 104' ' ' PHE . . . . . 0.499 ' CE2' ' HB2' ' A' ' 116' ' ' GLN . 83.1 m-85 -123.78 101.85 7.5 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 110.995 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 105' ' ' VAL . . . . . 0.782 HG13 ' O ' ' A' ' 110' ' ' THR . 4.1 t -103.85 142.38 17.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.504 1.127 . . . . 0.0 109.298 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 106' ' ' CYS . . . . . 0.709 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 41.6 t -85.11 103.09 13.79 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.536 1.147 . . . . 0.0 108.323 179.916 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 4.2 mp0 -54.24 -11.96 0.57 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.526 1.141 . . . . 0.0 110.29 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 108' ' ' VAL . . . . . 0.709 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 21.5 t -79.96 -66.66 0.66 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.465 1.103 . . . . 0.0 109.279 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 109' ' ' CYS . . . . . 0.803 ' O ' ' HB ' ' A' ' 110' ' ' THR . 26.4 p -92.54 -61.71 1.55 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.55 1.156 . . . . 0.0 108.318 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 110' ' ' THR . . . . . 0.803 ' HB ' ' O ' ' A' ' 109' ' ' CYS . 5.0 t 138.01 -17.27 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.531 1.144 . . . . 0.0 110.392 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 111' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -53.08 121.75 8.04 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.563 1.164 . . . . 0.0 110.33 -179.967 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 112' ' ' ALA . . . . . 0.437 ' HA ' ' O ' ' A' ' 104' ' ' PHE . . . -84.98 167.42 15.88 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.45 1.094 . . . . 0.0 109.281 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 68.9 m-85 -147.85 176.61 10.0 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 111.036 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -88.39 -53.26 4.76 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.469 1.106 . . . . 0.0 109.353 179.934 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 4.1 mtt180 -115.42 144.81 43.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 110.311 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 116' ' ' GLN . . . . . 0.499 ' HB2' ' CE2' ' A' ' 104' ' ' PHE . 11.7 tt0 -53.94 -35.71 62.01 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.489 1.118 . . . . 0.0 110.321 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -43.23 -58.22 2.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 110.301 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 118' ' ' TYR . . . . . . . . . . . . . 21.4 m-85 -58.24 -29.28 65.63 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.526 1.141 . . . . 0.0 110.94 -179.964 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 119' ' ' LEU . . . . . 0.732 ' O ' HD12 ' A' ' 119' ' ' LEU . 0.3 OUTLIER -78.92 -58.32 3.3 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 0.0 109.309 179.97 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 120' ' ' LYS . . . . . 0.464 ' N ' ' O ' ' A' ' 116' ' ' GLN . 0.0 OUTLIER -48.54 -42.36 33.11 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.454 1.096 . . . . 0.0 109.338 -179.992 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 121' ' ' ARG . . . . . 0.478 ' O ' ' HB3' ' A' ' 124' ' ' ARG . 0.7 OUTLIER -68.78 -50.29 51.54 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.456 1.098 . . . . 0.0 110.285 179.962 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 122' ' ' HIS . . . . . . . . . . . . . 9.1 t60 -52.18 -34.15 43.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 0.0 109.561 -179.959 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 123' ' ' TYR . . . . . 0.572 ' CE1' ' CG2' ' A' ' 108' ' ' VAL . 0.1 OUTLIER -60.45 -26.2 66.57 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.494 1.121 . . . . 0.0 110.952 -179.986 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 124' ' ' ARG . . . . . 0.836 ' O ' HG23 ' A' ' 127' ' ' THR . 9.7 ttp-105 -64.57 -30.99 72.01 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 110.314 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 96.5 p -73.36 -7.36 51.31 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 0.0 110.021 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 126' ' ' HIS . . . . . 0.589 ' CG ' HG11 ' A' ' 108' ' ' VAL . 24.0 m-70 -93.81 7.86 43.31 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.518 1.136 . . . . 0.0 109.644 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 127' ' ' THR . . . . . 0.836 HG23 ' O ' ' A' ' 124' ' ' ARG . 1.3 p -52.01 -22.29 3.88 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.56 1.163 . . . . 0.0 110.359 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 128' ' ' ASN . . . . . 0.544 ' O ' ' C ' ' A' ' 129' ' ' GLU . 0.2 OUTLIER -175.21 83.18 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.455 1.097 . . . . 0.0 109.361 179.991 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 129' ' ' GLU . . . . . 0.544 ' C ' ' O ' ' A' ' 128' ' ' ASN . 5.3 tp10 -25.68 96.02 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.451 1.094 . . . . 0.0 110.283 -179.931 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 130' ' ' LYS . . . . . 0.463 ' N ' ' O ' ' A' ' 128' ' ' ASN . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.467 1.105 . . . . 0.0 109.331 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 110.313 -0.255 . . . . 0.0 110.313 . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 86.4 p -142.96 172.92 12.04 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.445 1.091 . . . . 0.0 110.037 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 104' ' ' PHE . . . . . 0.518 ' HB3' HD23 ' A' ' 119' ' ' LEU . 98.6 m-85 -104.42 96.78 6.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.476 1.11 . . . . 0.0 111.012 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 105' ' ' VAL . . . . . 0.702 HG12 ' HA ' ' A' ' 110' ' ' THR . 2.5 t -103.27 143.43 15.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.438 1.087 . . . . 0.0 109.264 -179.954 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 106' ' ' CYS . . . . . 0.706 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 51.1 t -75.47 93.37 2.96 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.471 1.107 . . . . 0.0 108.314 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 4.0 mm-40 -43.21 -23.41 0.05 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.467 1.104 . . . . 0.0 110.339 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 108' ' ' VAL . . . . . 0.706 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 50.6 t -67.25 -65.63 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.503 1.127 . . . . 0.0 109.278 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 109' ' ' CYS . . . . . 0.788 ' O ' HG22 ' A' ' 110' ' ' THR . 27.2 p -95.39 -44.31 7.62 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.58 1.175 . . . . 0.0 108.296 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 110' ' ' THR . . . . . 0.788 HG22 ' O ' ' A' ' 109' ' ' CYS . 1.5 t 99.67 39.42 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.506 1.129 . . . . 0.0 110.421 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 111' ' ' ARG . . . . . 0.434 HH21 ' CE1' ' A' ' 122' ' ' HIS . 21.4 mtm180 -103.64 90.72 3.75 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.508 1.13 . . . . 0.0 110.217 -179.936 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 112' ' ' ALA . . . . . 0.694 ' HB2' HG22 ' A' ' 105' ' ' VAL . . . -54.51 141.89 29.54 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.523 1.14 . . . . 0.0 109.303 179.961 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 113' ' ' PHE . . . . . 0.509 ' O ' ' HB2' ' A' ' 114' ' ' ALA . 69.2 m-85 -120.23 -87.59 0.64 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.471 1.107 . . . . 0.0 111.026 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 114' ' ' ALA . . . . . 0.509 ' HB2' ' O ' ' A' ' 113' ' ' PHE . . . 175.18 -54.27 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.424 1.077 . . . . 0.0 109.288 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 115' ' ' ARG . . . . . 0.415 ' C ' ' N ' ' A' ' 117' ' ' GLU . 0.9 OUTLIER -113.24 134.74 54.44 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.569 1.168 . . . . 0.0 110.328 179.939 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 116' ' ' GLN . . . . . 0.425 ' O ' ' HG2' ' A' ' 116' ' ' GLN . 0.4 OUTLIER -46.69 -23.0 0.35 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.527 1.142 . . . . 0.0 110.33 179.972 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 117' ' ' GLU . . . . . 0.421 ' CG ' ' N ' ' A' ' 118' ' ' TYR . 0.1 OUTLIER -56.93 -69.23 0.16 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.461 1.101 . . . . 0.0 110.267 179.981 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 118' ' ' TYR . . . . . 0.421 ' N ' ' CG ' ' A' ' 117' ' ' GLU . 31.1 m-85 -49.73 -36.19 24.73 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.487 1.117 . . . . 0.0 111.005 -179.951 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 119' ' ' LEU . . . . . 0.863 ' O ' HD12 ' A' ' 119' ' ' LEU . 0.3 OUTLIER -71.19 -50.92 28.07 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.518 1.136 . . . . 0.0 109.317 -179.984 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 120' ' ' LYS . . . . . 0.42 ' HB2' ' O ' ' A' ' 116' ' ' GLN . 0.1 OUTLIER -55.37 -50.16 70.41 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.607 1.192 . . . . 0.0 109.312 179.97 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 121' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -60.02 -55.16 37.37 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.513 1.133 . . . . 0.0 110.315 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 122' ' ' HIS . . . . . 0.434 ' CE1' HH21 ' A' ' 111' ' ' ARG . 7.7 t60 -49.76 -35.15 21.35 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.543 1.152 . . . . 0.0 109.585 -179.961 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 123' ' ' TYR . . . . . 0.505 ' CE1' ' CG2' ' A' ' 108' ' ' VAL . 0.1 OUTLIER -60.42 -17.63 45.53 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.461 1.101 . . . . 0.0 111.04 179.972 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 124' ' ' ARG . . . . . 0.566 ' O ' HG23 ' A' ' 127' ' ' THR . 0.0 OUTLIER -70.22 -28.13 65.03 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 110.326 179.964 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 90.4 p -76.86 -4.29 42.93 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.553 1.158 . . . . 0.0 110.008 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 126' ' ' HIS . . . . . 0.618 ' CG ' HG11 ' A' ' 108' ' ' VAL . 30.1 m-70 -98.3 3.12 48.69 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 0.0 109.584 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 127' ' ' THR . . . . . 0.566 HG23 ' O ' ' A' ' 124' ' ' ARG . 2.0 p -53.87 -18.65 3.53 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.578 1.174 . . . . 0.0 110.371 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 128' ' ' ASN . . . . . . . . . . . . . 5.8 t-20 177.64 98.69 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 0.0 109.255 179.979 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 129' ' ' GLU . . . . . . . . . . . . . 4.2 tp10 -133.35 99.51 4.55 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.525 1.14 . . . . 0.0 110.351 179.909 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 130' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.448 1.092 . . . . 0.0 109.241 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 102' ' ' ARG . . . . . 0.578 ' O ' ' CE1' ' A' ' 104' ' ' PHE . 26.2 mmm-85 . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 110.319 -0.252 . . . . 0.0 110.319 . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 103' ' ' SER . . . . . 0.415 ' O ' ' O ' ' A' ' 102' ' ' ARG . 0.9 OUTLIER -46.85 174.08 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 110.02 -179.993 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 104' ' ' PHE . . . . . 0.578 ' CE1' ' O ' ' A' ' 102' ' ' ARG . 55.7 m-85 -143.7 113.42 7.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.423 1.077 . . . . 0.0 111.037 179.955 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 105' ' ' VAL . . . . . 0.782 HG22 ' HB2' ' A' ' 112' ' ' ALA . 20.2 t -114.13 134.66 56.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.495 1.122 . . . . 0.0 109.35 179.94 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 106' ' ' CYS . . . . . 0.546 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 49.3 t -64.83 120.28 12.21 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.477 1.111 . . . . 0.0 108.265 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 61.9 mm-40 -74.8 3.84 7.39 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.575 1.172 . . . . 0.0 110.27 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 108' ' ' VAL . . . . . 0.646 HG21 ' CE1' ' A' ' 123' ' ' TYR . 28.4 t -96.44 -63.22 1.63 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.525 1.141 . . . . 0.0 109.301 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 109' ' ' CYS . . . . . 1.13 ' O ' ' OG1' ' A' ' 110' ' ' THR . 22.3 p -91.94 -53.87 4.09 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.111 . . . . 0.0 108.289 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 110' ' ' THR . . . . . 1.13 ' OG1' ' O ' ' A' ' 109' ' ' CYS . 16.3 p 123.61 4.23 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.575 1.172 . . . . 0.0 110.492 -179.929 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 111' ' ' ARG . . . . . 0.417 ' HG2' HH11 ' A' ' 111' ' ' ARG . 0.0 OUTLIER -77.51 129.48 35.75 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.479 1.112 . . . . 0.0 110.284 -179.984 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 112' ' ' ALA . . . . . 0.782 ' HB2' HG22 ' A' ' 105' ' ' VAL . . . -94.53 158.54 15.5 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.466 1.104 . . . . 0.0 109.287 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 86.9 m-85 -132.54 -95.26 0.33 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.515 1.135 . . . . 0.0 111.042 179.936 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 114' ' ' ALA . . . . . 0.572 ' O ' ' CD1' ' A' ' 104' ' ' PHE . . . -175.94 -60.62 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.444 1.09 . . . . 0.0 109.34 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 3.7 mtt180 -110.63 135.94 50.49 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.489 1.118 . . . . 0.0 110.308 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 116' ' ' GLN . . . . . 0.451 ' O ' ' N ' ' A' ' 120' ' ' LYS . 0.3 OUTLIER -44.76 -35.61 2.79 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 110.371 179.97 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -41.79 -51.89 4.09 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.549 1.155 . . . . 0.0 110.333 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 118' ' ' TYR . . . . . . . . . . . . . 47.2 m-85 -70.36 -38.85 74.86 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.445 1.091 . . . . 0.0 110.967 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 119' ' ' LEU . . . . . 0.714 ' O ' HD12 ' A' ' 119' ' ' LEU . 0.3 OUTLIER -64.44 -56.71 12.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.465 1.103 . . . . 0.0 109.318 179.96 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 120' ' ' LYS . . . . . 0.771 ' HG3' ' N ' ' A' ' 121' ' ' ARG . 0.0 OUTLIER -52.13 -45.4 64.96 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.491 1.119 . . . . 0.0 109.401 179.95 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 121' ' ' ARG . . . . . 0.771 ' N ' ' HG3' ' A' ' 120' ' ' LYS . 4.0 tpt180 -66.25 -49.11 68.31 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.547 1.154 . . . . 0.0 110.342 179.953 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 122' ' ' HIS . . . . . . . . . . . . . 11.1 t60 -48.94 -25.84 2.16 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.415 1.072 . . . . 0.0 109.64 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 123' ' ' TYR . . . . . 0.646 ' CE1' HG21 ' A' ' 108' ' ' VAL . 0.2 OUTLIER -73.72 -5.18 39.03 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.501 1.126 . . . . 0.0 110.977 -180.0 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 124' ' ' ARG . . . . . 0.642 ' O ' ' OG1' ' A' ' 127' ' ' THR . 0.0 OUTLIER -66.56 -41.68 88.24 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.53 1.144 . . . . 0.0 110.325 179.986 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 34.3 p -67.64 -35.49 79.0 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.447 1.092 . . . . 0.0 109.98 179.946 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 126' ' ' HIS . . . . . 0.571 ' CG ' HG11 ' A' ' 108' ' ' VAL . 23.7 m-70 -64.43 -11.39 32.77 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.133 . . . . 0.0 109.59 -179.949 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 127' ' ' THR . . . . . 0.642 ' OG1' ' O ' ' A' ' 124' ' ' ARG . 68.4 p -107.73 -76.58 0.61 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.562 1.164 . . . . 0.0 110.403 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 128' ' ' ASN . . . . . 0.646 ' O ' ' C ' ' A' ' 129' ' ' GLU . 6.2 m120 -26.16 -61.62 0.08 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.414 1.071 . . . . 0.0 109.286 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 129' ' ' GLU . . . . . 0.646 ' C ' ' O ' ' A' ' 128' ' ' ASN . 3.4 tp10 -13.21 115.8 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.448 1.092 . . . . 0.0 110.245 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 130' ' ' LYS . . . . . 0.411 ' HD2' ' N ' ' A' ' 130' ' ' LYS . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.544 1.152 . . . . 0.0 109.265 -179.921 . . . . . . . . 2 2 . 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 1.452 -0.361 0 N-CA-C 110.336 -0.246 . . . . 0.0 110.336 . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 66.0 p -116.97 -174.15 2.53 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.527 1.142 . . . . 0.0 110.078 179.959 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 104' ' ' PHE . . . . . 0.53 ' CE1' ' HB2' ' A' ' 116' ' ' GLN . 66.0 m-85 -120.72 87.04 2.68 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.445 1.091 . . . . 0.0 111.005 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 105' ' ' VAL . . . . . 0.563 ' HA ' ' HA ' ' A' ' 112' ' ' ALA . 3.4 t -99.16 142.25 15.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 109.284 179.966 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 106' ' ' CYS . . . . . 0.807 ' O ' ' N ' ' A' ' 110' ' ' THR . 41.3 t -86.55 103.46 15.08 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.495 1.122 . . . . 0.0 108.357 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 18.9 mm-40 -49.39 -14.85 0.11 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.516 1.135 . . . . 0.0 110.295 -179.938 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 108' ' ' VAL . . . . . 0.651 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 14.6 t -78.02 -73.77 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.436 1.085 . . . . 0.0 109.306 179.945 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 109' ' ' CYS . . . . . 0.779 ' O ' ' OG1' ' A' ' 110' ' ' THR . 21.9 p -85.4 -17.45 36.59 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.445 1.09 . . . . 0.0 108.339 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 110' ' ' THR . . . . . 0.807 ' N ' ' O ' ' A' ' 106' ' ' CYS . 6.7 p 77.42 13.5 1.93 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.457 1.098 . . . . 0.0 110.429 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 111' ' ' ARG . . . . . 0.544 ' HB2' ' SG ' ' A' ' 109' ' ' CYS . 27.1 mtt-85 -79.84 134.05 36.31 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.543 1.152 . . . . 0.0 110.385 179.93 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 112' ' ' ALA . . . . . 0.563 ' HA ' ' HA ' ' A' ' 105' ' ' VAL . . . -92.34 160.72 14.98 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.563 1.165 . . . . 0.0 109.229 -179.943 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 58.2 m-85 -141.29 177.2 8.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 111.029 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -83.72 -48.95 9.59 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 109.307 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 3.9 mtt180 -122.73 147.93 45.92 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.486 1.116 . . . . 0.0 110.295 -179.969 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 116' ' ' GLN . . . . . 0.53 ' HB2' ' CE1' ' A' ' 104' ' ' PHE . 5.8 tt0 -56.96 -36.78 70.69 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.48 1.113 . . . . 0.0 110.291 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 2.1 mm-40 -40.32 -57.18 1.81 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.519 1.137 . . . . 0.0 110.34 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 118' ' ' TYR . . . . . 0.402 ' O ' ' HB3' ' A' ' 122' ' ' HIS . 30.7 m-85 -60.63 -30.88 70.14 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.425 1.078 . . . . 0.0 110.959 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 119' ' ' LEU . . . . . 0.815 ' O ' HD12 ' A' ' 119' ' ' LEU . 0.3 OUTLIER -72.26 -54.86 8.34 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.536 1.147 . . . . 0.0 109.295 -179.961 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -53.67 -43.67 69.05 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.448 1.093 . . . . 0.0 109.356 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 121' ' ' ARG . . . . . 0.49 ' CD ' ' N ' ' A' ' 122' ' ' HIS . 0.0 OUTLIER -69.81 -52.19 27.26 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.579 1.174 . . . . 0.0 110.33 179.953 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 122' ' ' HIS . . . . . 0.49 ' N ' ' CD ' ' A' ' 121' ' ' ARG . 4.9 t60 -46.84 -30.53 2.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.432 1.083 . . . . 0.0 109.615 179.933 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 123' ' ' TYR . . . . . 0.451 ' CE1' ' CG2' ' A' ' 108' ' ' VAL . 0.1 OUTLIER -67.64 -34.36 76.81 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.422 1.076 . . . . 0.0 111.033 179.937 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 124' ' ' ARG . . . . . 0.466 ' N ' ' O ' ' A' ' 121' ' ' ARG . 45.2 ttp85 -57.29 -28.32 62.92 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.436 1.085 . . . . 0.0 110.348 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 80.9 p -69.09 -37.27 78.35 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 0.0 109.976 -179.962 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 126' ' ' HIS . . . . . 0.539 ' CG ' HG11 ' A' ' 108' ' ' VAL . 49.8 m-70 -63.55 -26.43 68.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.415 1.072 . . . . 0.0 109.62 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 127' ' ' THR . . . . . 0.416 ' OG1' ' O ' ' A' ' 124' ' ' ARG . 65.0 p -92.11 -73.2 0.56 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.496 1.123 . . . . 0.0 110.381 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 128' ' ' ASN . . . . . . . . . . . . . 8.0 p-10 -174.83 116.92 0.18 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.553 1.158 . . . . 0.0 109.296 179.958 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 129' ' ' GLU . . . . . 0.474 ' HG2' ' N ' ' A' ' 130' ' ' LYS . 0.0 OUTLIER -122.61 157.46 32.1 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.521 1.138 . . . . 0.0 110.295 179.999 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 130' ' ' LYS . . . . . 0.474 ' N ' ' HG2' ' A' ' 129' ' ' GLU . 1.7 mmtt . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.54 1.15 . . . . 0.0 109.246 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 2.5 tpt180 . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 110.289 -0.263 . . . . 0.0 110.289 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 103' ' ' SER . . . . . 0.482 ' C ' ' CD1' ' A' ' 104' ' ' PHE . 16.2 m -75.22 -174.47 2.35 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.459 1.1 . . . . 0.0 109.989 -179.92 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 104' ' ' PHE . . . . . 0.617 ' HB3' HD23 ' A' ' 119' ' ' LEU . 21.5 m-85 -142.93 106.32 4.59 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.542 1.151 . . . . 0.0 110.946 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 105' ' ' VAL . . . . . 0.616 ' CG1' ' O ' ' A' ' 110' ' ' THR . 7.0 t -98.81 142.36 14.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.431 0 O-C-N 124.551 1.157 . . . . 0.0 109.285 179.942 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 106' ' ' CYS . . . . . 0.687 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 41.6 t -70.97 119.23 14.8 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.463 1.102 . . . . 0.0 108.286 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 4.9 mm-40 -71.23 4.24 2.98 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.542 1.151 . . . . 0.0 110.304 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 108' ' ' VAL . . . . . 0.687 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 60.0 t -99.64 -64.7 1.41 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 109.271 179.96 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 109' ' ' CYS . . . . . 0.883 ' O ' ' HB ' ' A' ' 110' ' ' THR . 23.0 p -89.93 -66.51 0.92 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.472 1.108 . . . . 0.0 108.35 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 110' ' ' THR . . . . . 0.883 ' HB ' ' O ' ' A' ' 109' ' ' CYS . 9.7 t 136.98 -5.85 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.554 1.158 . . . . 0.0 110.4 179.925 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 111' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -63.7 116.9 6.14 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.569 1.168 . . . . 0.0 110.326 179.941 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 112' ' ' ALA . . . . . 0.479 ' HB2' HG22 ' A' ' 105' ' ' VAL . . . -85.02 147.68 26.56 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.578 1.174 . . . . 0.0 109.364 179.964 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 113' ' ' PHE . . . . . 0.553 ' O ' ' HB2' ' A' ' 114' ' ' ALA . 72.9 m-85 -122.05 -85.13 0.66 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.437 1.086 . . . . 0.0 111.032 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 114' ' ' ALA . . . . . 0.553 ' HB2' ' O ' ' A' ' 113' ' ' PHE . . . 172.04 -54.21 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.551 1.157 . . . . 0.0 109.285 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 12.8 mtt85 -113.62 134.49 54.69 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.452 1.095 . . . . 0.0 110.264 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 116' ' ' GLN . . . . . 0.569 ' HB2' ' CD2' ' A' ' 104' ' ' PHE . 9.5 tt0 -49.28 -24.03 1.64 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.515 1.135 . . . . 0.0 110.291 179.945 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 4.2 tp10 -52.7 -64.41 0.83 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.549 1.156 . . . . 0.0 110.284 -179.914 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 118' ' ' TYR . . . . . . . . . . . . . 30.2 m-85 -58.5 -36.47 73.83 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.614 1.196 . . . . 0.0 111.064 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 119' ' ' LEU . . . . . 0.996 ' O ' HD12 ' A' ' 119' ' ' LEU . 0.2 OUTLIER -67.83 -45.5 74.48 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.433 1.083 . . . . 0.0 109.252 179.974 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 120' ' ' LYS . . . . . 0.428 ' O ' ' HB2' ' A' ' 123' ' ' TYR . 0.0 OUTLIER -56.61 -49.83 73.78 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.42 1.075 . . . . 0.0 109.299 -179.938 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 121' ' ' ARG . . . . . 0.521 ' O ' ' HB3' ' A' ' 124' ' ' ARG . 1.8 mpt_? -61.63 -50.77 71.22 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.552 1.158 . . . . 0.0 110.302 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 122' ' ' HIS . . . . . . . . . . . . . 10.0 t60 -49.91 -34.85 21.69 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.41 1.069 . . . . 0.0 109.63 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 123' ' ' TYR . . . . . 0.428 ' HB2' ' O ' ' A' ' 120' ' ' LYS . 0.1 OUTLIER -60.47 -24.89 65.6 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.479 1.112 . . . . 0.0 110.978 179.968 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 124' ' ' ARG . . . . . 0.521 ' HB3' ' O ' ' A' ' 121' ' ' ARG . 37.8 ttt-85 -61.52 -35.76 78.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.606 1.191 . . . . 0.0 110.237 -179.948 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 89.4 p -67.06 -19.24 65.63 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.524 1.14 . . . . 0.0 110.068 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 126' ' ' HIS . . . . . 0.564 ' CG ' HG11 ' A' ' 108' ' ' VAL . 32.1 m-70 -84.31 10.77 9.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.5 1.125 . . . . 0.0 109.537 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 127' ' ' THR . . . . . 0.43 ' CG2' ' C ' ' A' ' 126' ' ' HIS . 7.4 p -148.81 92.22 1.96 Allowed 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.555 1.159 . . . . 0.0 110.415 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 128' ' ' ASN . . . . . 0.664 ' O ' ' C ' ' A' ' 129' ' ' GLU . 27.1 t-20 177.07 91.44 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.459 1.099 . . . . 0.0 109.284 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 129' ' ' GLU . . . . . 0.664 ' C ' ' O ' ' A' ' 128' ' ' ASN . 0.9 OUTLIER -9.37 114.95 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.506 1.129 . . . . 0.0 110.25 -179.981 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 130' ' ' LYS . . . . . . . . . . . . . 1.6 ttpt . . . . . 0 C--N 1.326 -0.417 0 O-C-N 124.48 1.112 . . . . 0.0 109.336 -179.994 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 102' ' ' ARG . . . . . 0.499 ' O ' ' CE1' ' A' ' 104' ' ' PHE . 1.2 mtt180 . . . . . 0 N--CA 1.452 -0.347 0 N-CA-C 110.301 -0.259 . . . . 0.0 110.301 . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -48.06 173.89 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.515 1.134 . . . . 0.0 110.012 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 104' ' ' PHE . . . . . 0.625 ' CD1' ' O ' ' A' ' 114' ' ' ALA . 54.2 m-85 -142.6 117.03 9.64 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.569 1.168 . . . . 0.0 111.014 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 105' ' ' VAL . . . . . 0.78 HG22 ' HB2' ' A' ' 112' ' ' ALA . 39.8 t -118.11 139.33 45.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.472 1.108 . . . . 0.0 109.256 -179.947 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 106' ' ' CYS . . . . . 0.669 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 53.0 t -73.08 106.88 5.13 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.53 1.143 . . . . 0.0 108.303 179.961 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 26.2 mm-40 -60.19 -11.7 6.88 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.485 1.116 . . . . 0.0 110.247 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 108' ' ' VAL . . . . . 0.669 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 39.0 t -77.37 -64.56 0.87 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.516 1.135 . . . . 0.0 109.29 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 109' ' ' CYS . . . . . 0.835 ' O ' ' CB ' ' A' ' 110' ' ' THR . 19.7 p -90.52 -59.52 2.16 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.466 1.104 . . . . 0.0 108.359 179.94 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 110' ' ' THR . . . . . 0.835 ' CB ' ' O ' ' A' ' 109' ' ' CYS . 5.9 t 132.62 -3.21 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.504 1.127 . . . . 0.0 110.408 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 111' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.45 145.43 52.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.491 1.119 . . . . 0.0 110.257 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 112' ' ' ALA . . . . . 0.78 ' HB2' HG22 ' A' ' 105' ' ' VAL . . . -111.04 157.89 19.45 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.529 1.143 . . . . 0.0 109.312 179.959 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 96.7 m-85 -132.42 -96.27 0.32 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.541 1.151 . . . . 0.0 111.056 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 114' ' ' ALA . . . . . 0.625 ' O ' ' CD1' ' A' ' 104' ' ' PHE . . . -177.8 -58.15 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.545 1.153 . . . . 0.0 109.306 179.961 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 3.4 mtt180 -107.85 135.29 49.5 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.539 1.149 . . . . 0.0 110.242 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 116' ' ' GLN . . . . . 0.449 ' CG ' ' HG3' ' A' ' 120' ' ' LYS . 0.8 OUTLIER -48.86 -26.56 2.5 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.503 1.127 . . . . 0.0 110.273 -179.95 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 3.0 tp10 -50.46 -51.78 43.87 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 110.339 179.967 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 118' ' ' TYR . . . . . . . . . . . . . 47.8 m-85 -67.91 -40.12 83.46 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.508 1.13 . . . . 0.0 110.972 179.979 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 119' ' ' LEU . . . . . 0.703 ' O ' HD12 ' A' ' 119' ' ' LEU . 0.6 OUTLIER -65.58 -55.55 17.04 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 109.347 -179.986 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 120' ' ' LYS . . . . . 0.449 ' HG3' ' CG ' ' A' ' 116' ' ' GLN . 3.8 mtmt -52.07 -44.17 64.18 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.489 1.118 . . . . 0.0 109.324 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 121' ' ' ARG . . . . . 0.481 ' HD3' ' N ' ' A' ' 122' ' ' HIS . 0.0 OUTLIER -70.99 -45.77 63.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 110.356 179.933 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 122' ' ' HIS . . . . . 0.481 ' N ' ' HD3' ' A' ' 121' ' ' ARG . 6.9 t60 -51.56 -29.37 16.89 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.532 1.145 . . . . 0.0 109.611 179.951 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 123' ' ' TYR . . . . . 0.643 ' CE1' HG21 ' A' ' 108' ' ' VAL . 0.2 OUTLIER -66.35 -10.34 42.11 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.463 1.102 . . . . 0.0 111.025 -179.982 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 124' ' ' ARG . . . . . 0.42 ' O ' ' O ' ' A' ' 127' ' ' THR . 24.2 tpp180 -65.46 -44.37 87.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.448 1.093 . . . . 0.0 110.257 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 27.4 p -61.64 -22.09 64.96 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.473 1.108 . . . . 0.0 110.016 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 126' ' ' HIS . . . . . 0.692 ' C ' HG22 ' A' ' 127' ' ' THR . 35.6 m-70 -83.63 9.84 10.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.533 1.146 . . . . 0.0 109.613 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 127' ' ' THR . . . . . 0.692 HG22 ' C ' ' A' ' 126' ' ' HIS . 0.2 OUTLIER 173.98 112.5 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.473 1.108 . . . . 0.0 110.339 179.996 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 128' ' ' ASN . . . . . 0.416 ' C ' ' CD ' ' A' ' 129' ' ' GLU . 0.5 OUTLIER -134.9 -142.07 0.19 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.576 1.173 . . . . 0.0 109.268 179.989 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 129' ' ' GLU . . . . . 0.416 ' CD ' ' C ' ' A' ' 128' ' ' ASN . 10.6 mm-40 -125.09 58.36 1.27 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.536 1.147 . . . . 0.0 110.374 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 130' ' ' LYS . . . . . . . . . . . . . 10.9 ttpt . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.109 . . . . 0.0 109.34 179.97 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 10.1 tpp180 . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 110.288 -0.264 . . . . 0.0 110.288 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 5.5 p -179.86 177.42 0.68 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.521 1.138 . . . . 0.0 109.971 180.0 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 104' ' ' PHE . . . . . . . . . . . . . 96.1 m-85 -109.14 96.99 6.68 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.489 1.118 . . . . 0.0 111.016 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 105' ' ' VAL . . . . . 0.587 HG22 ' HB2' ' A' ' 112' ' ' ALA . 3.0 t -103.1 145.1 12.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.528 1.143 . . . . 0.0 109.338 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 106' ' ' CYS . . . . . 0.757 ' O ' ' N ' ' A' ' 110' ' ' THR . 47.2 t -81.69 103.86 11.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.146 . . . . 0.0 108.312 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 2.8 mp0 -54.12 -13.06 0.72 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.129 . . . . 0.0 110.266 -179.951 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 108' ' ' VAL . . . . . 0.688 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 22.9 t -78.08 -66.37 0.66 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.473 1.108 . . . . 0.0 109.307 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 109' ' ' CYS . . . . . 1.012 ' O ' ' OG1' ' A' ' 110' ' ' THR . 24.9 p -92.12 -32.55 15.09 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.457 1.098 . . . . 0.0 108.293 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 110' ' ' THR . . . . . 1.012 ' OG1' ' O ' ' A' ' 109' ' ' CYS . 29.8 p 90.06 30.16 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.117 . . . . 0.0 110.385 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 111' ' ' ARG . . . . . 0.404 ' HB2' ' SG ' ' A' ' 109' ' ' CYS . 23.6 mtp85 -97.67 120.25 37.72 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.484 1.115 . . . . 0.0 110.334 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 112' ' ' ALA . . . . . 0.587 ' HB2' HG22 ' A' ' 105' ' ' VAL . . . -81.65 145.84 30.36 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.482 1.114 . . . . 0.0 109.315 -179.955 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 113' ' ' PHE . . . . . 0.527 ' O ' ' HB2' ' A' ' 114' ' ' ALA . 73.1 m-85 -122.99 -88.27 0.62 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.572 1.17 . . . . 0.0 110.976 -179.952 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 114' ' ' ALA . . . . . 0.527 ' HB2' ' O ' ' A' ' 113' ' ' PHE . . . 174.34 -53.65 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.559 1.162 . . . . 0.0 109.31 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 115' ' ' ARG . . . . . 0.493 ' CB ' ' HG2' ' A' ' 117' ' ' GLU . 30.6 mtt-85 -111.44 137.29 49.43 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.129 . . . . 0.0 110.264 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 116' ' ' GLN . . . . . . . . . . . . . 8.9 tt0 -48.27 -23.89 1.03 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 110.316 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 117' ' ' GLU . . . . . 0.493 ' HG2' ' CB ' ' A' ' 115' ' ' ARG . 0.6 OUTLIER -59.24 -66.76 0.46 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.467 1.104 . . . . 0.0 110.262 -179.937 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 118' ' ' TYR . . . . . 0.409 ' HB3' ' CD1' ' A' ' 113' ' ' PHE . 29.5 m-85 -47.99 -35.1 10.31 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.538 1.149 . . . . 0.0 110.964 -179.972 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 119' ' ' LEU . . . . . 0.851 ' O ' HD12 ' A' ' 119' ' ' LEU . 0.2 OUTLIER -76.01 -54.89 6.18 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.342 179.998 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 120' ' ' LYS . . . . . 0.424 ' O ' ' HB2' ' A' ' 123' ' ' TYR . 0.1 OUTLIER -51.14 -52.06 47.54 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.43 1.081 . . . . 0.0 109.274 -179.944 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 121' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.6 -51.87 67.57 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.452 1.095 . . . . 0.0 110.347 179.941 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 122' ' ' HIS . . . . . 0.403 ' HB3' ' O ' ' A' ' 118' ' ' TYR . 6.6 t60 -50.17 -34.4 22.37 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.551 1.157 . . . . 0.0 109.568 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 123' ' ' TYR . . . . . 0.53 ' CE1' HG21 ' A' ' 108' ' ' VAL . 0.1 OUTLIER -61.57 -22.68 65.4 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.128 . . . . 0.0 110.996 179.982 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 124' ' ' ARG . . . . . 0.403 ' C ' ' CD ' ' A' ' 124' ' ' ARG . 0.0 OUTLIER -62.87 -33.89 76.21 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.429 1.081 . . . . 0.0 110.306 179.987 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 84.5 p -67.25 -23.47 65.7 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.578 1.174 . . . . 0.0 110.039 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 126' ' ' HIS . . . . . 0.56 ' CG ' HG11 ' A' ' 108' ' ' VAL . 39.0 m-70 -80.83 7.02 11.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.11 . . . . 0.0 109.607 -180.0 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 127' ' ' THR . . . . . . . . . . . . . 16.2 p -135.74 83.57 2.02 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.491 1.119 . . . . 0.0 110.457 179.957 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 128' ' ' ASN . . . . . . . . . . . . . 2.9 p-10 172.54 121.17 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 109.298 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 129' ' ' GLU . . . . . 0.495 ' CA ' ' OE1' ' A' ' 129' ' ' GLU . 2.9 tp10 -139.54 96.38 3.08 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 0.0 110.336 179.972 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 130' ' ' LYS . . . . . . . . . . . . . 5.4 pttp . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 109.264 -179.965 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 102' ' ' ARG . . . . . 0.469 ' CB ' HH11 ' A' ' 102' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 110.311 -0.255 . . . . 0.0 110.311 . . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 103' ' ' SER . . . . . 0.664 ' O ' ' C ' ' A' ' 104' ' ' PHE . 4.4 m -125.82 -9.0 6.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.493 1.121 . . . . 0.0 110.017 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 104' ' ' PHE . . . . . 0.664 ' C ' ' O ' ' A' ' 103' ' ' SER . 76.2 m-85 -4.66 118.65 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.439 1.087 . . . . 0.0 110.991 179.962 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 105' ' ' VAL . . . . . 0.663 ' CG1' ' O ' ' A' ' 110' ' ' THR . 4.3 t -107.48 133.02 53.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.428 1.08 . . . . 0.0 109.24 -179.936 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 106' ' ' CYS . . . . . 0.504 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 41.0 t -65.53 127.24 31.04 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.532 1.145 . . . . 0.0 108.342 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 28.0 mm-40 -77.86 20.18 0.37 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 110.266 -179.956 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 108' ' ' VAL . . . . . 0.617 HG11 ' CG ' ' A' ' 126' ' ' HIS . 35.3 t -118.37 -67.66 1.14 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.542 0 O-C-N 124.504 1.127 . . . . 0.0 109.333 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 109' ' ' CYS . . . . . 0.79 ' C ' HG23 ' A' ' 110' ' ' THR . 20.3 p -87.97 -16.15 34.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.139 . . . . 0.0 108.28 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 110' ' ' THR . . . . . 0.79 HG23 ' C ' ' A' ' 109' ' ' CYS . 2.4 p 77.86 8.79 2.44 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.45 1.093 . . . . 0.0 110.404 179.97 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 111' ' ' ARG . . . . . 0.538 ' HB2' ' SG ' ' A' ' 109' ' ' CYS . 0.0 OUTLIER -76.44 153.02 35.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.457 1.098 . . . . 0.0 110.286 179.989 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 112' ' ' ALA . . . . . 0.491 ' HB1' ' O ' ' A' ' 103' ' ' SER . . . -113.98 153.59 29.07 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.452 1.095 . . . . 0.0 109.323 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 93.9 m-85 -132.69 -96.69 0.31 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.392 1.058 . . . . 0.0 111.036 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 114' ' ' ALA . . . . . 0.426 ' HA ' ' O ' ' A' ' 102' ' ' ARG . . . -175.77 -56.73 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.51 1.131 . . . . 0.0 109.314 179.962 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 115' ' ' ARG . . . . . 0.417 ' CG ' HH11 ' A' ' 115' ' ' ARG . 3.4 mtt85 -113.31 158.5 20.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.131 . . . . 0.0 110.294 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 116' ' ' GLN . . . . . 0.464 ' O ' ' N ' ' A' ' 120' ' ' LYS . 4.9 tp60 -62.76 -34.89 78.16 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 0.0 110.328 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 -45.1 -51.81 9.82 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.54 1.15 . . . . 0.0 110.272 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 118' ' ' TYR . . . . . . . . . . . . . 50.6 m-85 -70.11 -41.16 74.36 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.404 1.065 . . . . 0.0 111.006 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 119' ' ' LEU . . . . . 0.767 ' O ' HD12 ' A' ' 119' ' ' LEU . 0.3 OUTLIER -63.33 -56.92 12.45 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.444 1.09 . . . . 0.0 109.275 -179.986 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 120' ' ' LYS . . . . . 0.748 ' O ' ' HB2' ' A' ' 123' ' ' TYR . 0.3 OUTLIER -52.07 -64.82 0.69 Allowed 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.56 1.162 . . . . 0.0 109.319 -179.991 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 121' ' ' ARG . . . . . 0.406 ' O ' ' CB ' ' A' ' 124' ' ' ARG . 10.2 tpt180 -48.11 -46.12 33.67 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.494 1.121 . . . . 0.0 110.314 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 122' ' ' HIS . . . . . 0.484 ' CE1' ' SG ' ' A' ' 109' ' ' CYS . 10.0 t60 -50.11 -35.85 27.33 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.464 1.103 . . . . 0.0 109.565 -179.968 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 123' ' ' TYR . . . . . 0.748 ' HB2' ' O ' ' A' ' 120' ' ' LYS . 0.2 OUTLIER -64.66 -15.24 61.02 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.465 1.103 . . . . 0.0 110.998 179.971 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 124' ' ' ARG . . . . . 0.413 ' NH1' ' HG3' ' A' ' 124' ' ' ARG . 0.0 OUTLIER -59.76 -30.92 69.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.426 1.079 . . . . 0.0 110.248 -179.933 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 99.7 p -78.7 -23.33 45.64 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.489 1.118 . . . . 0.0 110.012 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 126' ' ' HIS . . . . . 0.617 ' CG ' HG11 ' A' ' 108' ' ' VAL . 19.2 m-70 -77.72 3.09 14.9 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.442 1.089 . . . . 0.0 109.593 -179.956 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 127' ' ' THR . . . . . 0.403 HG23 ' O ' ' A' ' 123' ' ' TYR . 70.2 p -124.96 80.27 1.86 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.488 1.118 . . . . 0.0 110.374 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 128' ' ' ASN . . . . . . . . . . . . . 1.4 m120 170.43 -83.81 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.467 1.104 . . . . 0.0 109.229 179.959 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 129' ' ' GLU . . . . . . . . . . . . . 1.6 pm0 -147.52 165.71 29.49 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.537 1.148 . . . . 0.0 110.313 -179.963 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 130' ' ' LYS . . . . . . . . . . . . . 9.9 mtmt . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.47 1.106 . . . . 0.0 109.278 179.96 . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.357 0 N-CA-C 110.306 -0.257 . . . . 0.0 110.306 . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 103' ' ' SER . . . . . 0.652 ' O ' ' C ' ' A' ' 104' ' ' PHE . 6.0 m -150.03 137.24 19.62 Favored 'General case' 0 C--N 1.323 -0.551 0 O-C-N 124.521 1.138 . . . . 0.0 110.023 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 104' ' ' PHE . . . . . 0.652 ' C ' ' O ' ' A' ' 103' ' ' SER . 42.2 m-85 -6.66 99.17 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 0.0 110.989 179.949 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 105' ' ' VAL . . . . . 0.732 HG13 ' N ' ' A' ' 112' ' ' ALA . 2.6 t -112.4 147.54 16.09 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.392 1.057 . . . . 0.0 109.28 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 106' ' ' CYS . . . . . 0.661 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 48.2 t -79.73 95.82 6.08 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.15 . . . . 0.0 108.306 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 1.5 pt-20 -53.26 -13.16 0.48 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 0.0 110.367 179.955 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 108' ' ' VAL . . . . . 0.661 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 33.0 t -76.03 -69.64 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.509 1.13 . . . . 0.0 109.334 179.946 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 109' ' ' CYS . . . . . 0.467 ' O ' ' C ' ' A' ' 110' ' ' THR . 12.8 p -105.2 25.87 10.06 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.468 1.105 . . . . 0.0 108.273 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 110' ' ' THR . . . . . 0.652 ' N ' ' O ' ' A' ' 106' ' ' CYS . 36.8 p 32.89 78.86 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.448 1.093 . . . . 0.0 110.454 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 111' ' ' ARG . . . . . 0.506 ' C ' HG13 ' A' ' 105' ' ' VAL . 3.4 mtt85 -138.31 113.78 9.6 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 0.0 110.281 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 112' ' ' ALA . . . . . 0.732 ' N ' HG13 ' A' ' 105' ' ' VAL . . . -75.67 153.11 37.39 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.595 1.184 . . . . 0.0 109.275 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 44.7 m-85 -137.71 178.49 7.07 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.462 1.101 . . . . 0.0 110.958 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -85.52 -43.34 13.62 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 109.254 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 115' ' ' ARG . . . . . 0.626 HH11 ' HE2' ' A' ' 118' ' ' TYR . 27.7 mtt180 -129.46 153.91 47.49 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.473 1.108 . . . . 0.0 110.353 -179.932 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 116' ' ' GLN . . . . . . . . . . . . . 11.7 tt0 -63.08 -30.83 71.91 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.6 1.188 . . . . 0.0 110.302 -180.0 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 117' ' ' GLU . . . . . 0.458 ' OE1' ' CA ' ' A' ' 117' ' ' GLU . 0.2 OUTLIER -50.58 -59.59 3.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.56 1.162 . . . . 0.0 110.321 -179.983 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 118' ' ' TYR . . . . . 0.626 ' HE2' HH11 ' A' ' 115' ' ' ARG . 28.9 m-85 -55.63 -28.93 58.06 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.547 1.154 . . . . 0.0 111.063 179.942 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 119' ' ' LEU . . . . . 0.757 ' O ' HD12 ' A' ' 119' ' ' LEU . 0.3 OUTLIER -78.51 -57.36 3.81 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 0.0 109.299 179.991 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 7.4 ttmt -48.5 -43.85 35.41 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 0.0 109.36 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 121' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.35 -53.0 27.03 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.445 1.09 . . . . 0.0 110.289 179.963 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 122' ' ' HIS . . . . . . . . . . . . . 9.3 t60 -50.61 -34.07 24.61 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.129 . . . . 0.0 109.622 -179.961 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 123' ' ' TYR . . . . . 0.58 ' CE1' ' CG2' ' A' ' 108' ' ' VAL . 0.1 OUTLIER -60.73 -26.14 66.97 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 0.0 111.016 179.913 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.74 -30.98 71.34 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.129 . . . . 0.0 110.322 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 86.2 p -68.31 -18.91 64.63 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.468 1.105 . . . . 0.0 109.958 -179.918 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 126' ' ' HIS . . . . . 0.594 ' CG ' HG11 ' A' ' 108' ' ' VAL . 39.7 m-70 -83.93 8.48 14.95 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.449 1.093 . . . . 0.0 109.563 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 127' ' ' THR . . . . . . . . . . . . . 17.2 p -136.22 81.44 1.88 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.488 1.118 . . . . 0.0 110.399 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 128' ' ' ASN . . . . . 0.424 ' O ' ' OE2' ' A' ' 129' ' ' GLU . 2.7 t-20 -177.96 98.95 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.517 1.136 . . . . 0.0 109.325 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 129' ' ' GLU . . . . . 0.424 ' OE2' ' O ' ' A' ' 128' ' ' ASN . 54.0 mm-40 -140.87 171.3 14.28 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.589 1.18 . . . . 0.0 110.323 179.953 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 130' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.442 1.089 . . . . 0.0 109.255 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 104' ' ' PHE . . . . . . . . . . . . . 52.2 m-85 . . . . . 0 N--CA 1.453 -0.302 0 CA-C-O 120.481 0.181 . . . . 0.0 111.023 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 105' ' ' VAL . . . . . 0.555 ' HA ' ' HA ' ' A' ' 112' ' ' ALA . 2.6 t -117.97 140.81 39.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.478 1.111 . . . . 0.0 109.318 -179.955 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 106' ' ' CYS . . . . . 0.723 ' O ' ' N ' ' A' ' 110' ' ' THR . 47.9 t -80.78 105.72 12.23 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.494 1.121 . . . . 0.0 108.348 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 3.0 pt-20 -53.44 -12.3 0.43 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.441 1.088 . . . . 0.0 110.312 -179.949 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 108' ' ' VAL . . . . . 0.645 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 21.3 t -81.57 -68.1 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.485 1.116 . . . . 0.0 109.376 179.931 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 109' ' ' CYS . . . . . 0.851 ' SG ' ' HB2' ' A' ' 111' ' ' ARG . 29.7 p -98.38 17.3 19.17 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.475 1.109 . . . . 0.0 108.288 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 110' ' ' THR . . . . . 0.723 ' N ' ' O ' ' A' ' 106' ' ' CYS . 22.8 p 41.39 23.48 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 110.417 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 111' ' ' ARG . . . . . 0.851 ' HB2' ' SG ' ' A' ' 109' ' ' CYS . 0.2 OUTLIER -84.27 133.45 34.56 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.456 1.097 . . . . 0.0 110.26 -179.945 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 112' ' ' ALA . . . . . 0.555 ' HA ' ' HA ' ' A' ' 105' ' ' VAL . . . -97.95 151.06 20.67 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.445 1.09 . . . . 0.0 109.255 -179.969 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 60.2 m-85 -129.92 174.26 9.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 110.993 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 114' ' ' ALA . . . . . 0.457 ' C ' ' HG3' ' A' ' 115' ' ' ARG . . . -88.34 -15.69 34.98 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.439 1.087 . . . . 0.0 109.331 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 115' ' ' ARG . . . . . 0.457 ' HG3' ' C ' ' A' ' 114' ' ' ALA . 9.7 mtt-85 -151.25 148.8 28.64 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.123 . . . . 0.0 110.312 179.943 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 116' ' ' GLN . . . . . 0.432 ' O ' ' HB3' ' A' ' 119' ' ' LEU . 34.8 tt0 -63.42 -32.24 73.62 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.52 1.138 . . . . 0.0 110.251 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 117' ' ' GLU . . . . . 0.415 ' CA ' ' OE1' ' A' ' 117' ' ' GLU . 3.2 tp10 -46.58 -62.82 1.2 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.518 1.137 . . . . 0.0 110.261 -179.927 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 118' ' ' TYR . . . . . 0.409 ' N ' ' HG3' ' A' ' 117' ' ' GLU . 19.7 m-85 -52.56 -31.13 34.35 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.496 1.122 . . . . 0.0 110.929 -179.915 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 119' ' ' LEU . . . . . 0.528 HD12 ' C ' ' A' ' 119' ' ' LEU . 1.1 tp -70.08 -63.46 1.08 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.45 1.094 . . . . 0.0 109.323 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 1.8 tttm -42.2 -52.43 4.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 0.0 109.287 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 121' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -64.44 -49.68 70.51 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.578 1.174 . . . . 0.0 110.323 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 122' ' ' HIS . . . . . 0.404 ' CB ' ' O ' ' A' ' 118' ' ' TYR . 8.5 t60 -48.44 -35.48 12.93 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.48 1.113 . . . . 0.0 109.598 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 123' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -62.34 -26.88 68.68 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.514 1.134 . . . . 0.0 111.047 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.32 -16.72 62.73 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.526 1.141 . . . . 0.0 110.28 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 59.8 p -90.54 -0.36 57.64 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.463 1.102 . . . . 0.0 110.03 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 126' ' ' HIS . . . . . 0.583 ' CG ' HG11 ' A' ' 108' ' ' VAL . 21.3 m-70 . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 109.578 -179.932 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 104' ' ' PHE . . . . . 0.499 ' CE2' ' HB2' ' A' ' 116' ' ' GLN . 83.1 m-85 . . . . . 0 N--CA 1.453 -0.319 0 CA-C-O 120.547 0.213 . . . . 0.0 110.995 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 105' ' ' VAL . . . . . 0.782 HG13 ' O ' ' A' ' 110' ' ' THR . 4.1 t -103.85 142.38 17.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.504 1.127 . . . . 0.0 109.298 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 106' ' ' CYS . . . . . 0.709 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 41.6 t -85.11 103.09 13.79 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.536 1.147 . . . . 0.0 108.323 179.916 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 4.2 mp0 -54.24 -11.96 0.57 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.526 1.141 . . . . 0.0 110.29 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 108' ' ' VAL . . . . . 0.709 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 21.5 t -79.96 -66.66 0.66 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.465 1.103 . . . . 0.0 109.279 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 109' ' ' CYS . . . . . 0.803 ' O ' ' HB ' ' A' ' 110' ' ' THR . 26.4 p -92.54 -61.71 1.55 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.55 1.156 . . . . 0.0 108.318 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 110' ' ' THR . . . . . 0.803 ' HB ' ' O ' ' A' ' 109' ' ' CYS . 5.0 t 138.01 -17.27 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.531 1.144 . . . . 0.0 110.392 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 111' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -53.08 121.75 8.04 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.563 1.164 . . . . 0.0 110.33 -179.967 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 112' ' ' ALA . . . . . 0.437 ' HA ' ' O ' ' A' ' 104' ' ' PHE . . . -84.98 167.42 15.88 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.45 1.094 . . . . 0.0 109.281 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 68.9 m-85 -147.85 176.61 10.0 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 111.036 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -88.39 -53.26 4.76 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.469 1.106 . . . . 0.0 109.353 179.934 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 4.1 mtt180 -115.42 144.81 43.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 110.311 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 116' ' ' GLN . . . . . 0.499 ' HB2' ' CE2' ' A' ' 104' ' ' PHE . 11.7 tt0 -53.94 -35.71 62.01 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.489 1.118 . . . . 0.0 110.321 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -43.23 -58.22 2.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 110.301 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 118' ' ' TYR . . . . . . . . . . . . . 21.4 m-85 -58.24 -29.28 65.63 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.526 1.141 . . . . 0.0 110.94 -179.964 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 119' ' ' LEU . . . . . 0.732 ' O ' HD12 ' A' ' 119' ' ' LEU . 0.3 OUTLIER -78.92 -58.32 3.3 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 0.0 109.309 179.97 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 120' ' ' LYS . . . . . 0.464 ' N ' ' O ' ' A' ' 116' ' ' GLN . 0.0 OUTLIER -48.54 -42.36 33.11 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.454 1.096 . . . . 0.0 109.338 -179.992 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 121' ' ' ARG . . . . . 0.478 ' O ' ' HB3' ' A' ' 124' ' ' ARG . 0.7 OUTLIER -68.78 -50.29 51.54 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.456 1.098 . . . . 0.0 110.285 179.962 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 122' ' ' HIS . . . . . . . . . . . . . 9.1 t60 -52.18 -34.15 43.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 0.0 109.561 -179.959 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 123' ' ' TYR . . . . . 0.572 ' CE1' ' CG2' ' A' ' 108' ' ' VAL . 0.1 OUTLIER -60.45 -26.2 66.57 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.494 1.121 . . . . 0.0 110.952 -179.986 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 124' ' ' ARG . . . . . 0.478 ' HB3' ' O ' ' A' ' 121' ' ' ARG . 9.7 ttp-105 -64.57 -30.99 72.01 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 110.314 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 96.5 p -73.36 -7.36 51.31 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 0.0 110.021 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 126' ' ' HIS . . . . . 0.589 ' CG ' HG11 ' A' ' 108' ' ' VAL . 24.0 m-70 . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.518 1.136 . . . . 0.0 109.644 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 104' ' ' PHE . . . . . 0.518 ' HB3' HD23 ' A' ' 119' ' ' LEU . 98.6 m-85 . . . . . 0 N--CA 1.453 -0.318 0 CA-C-O 120.558 0.218 . . . . 0.0 111.012 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 105' ' ' VAL . . . . . 0.702 HG12 ' HA ' ' A' ' 110' ' ' THR . 2.5 t -103.27 143.43 15.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.438 1.087 . . . . 0.0 109.264 -179.954 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 106' ' ' CYS . . . . . 0.706 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 51.1 t -75.47 93.37 2.96 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.471 1.107 . . . . 0.0 108.314 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 4.0 mm-40 -43.21 -23.41 0.05 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.467 1.104 . . . . 0.0 110.339 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 108' ' ' VAL . . . . . 0.706 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 50.6 t -67.25 -65.63 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.503 1.127 . . . . 0.0 109.278 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 109' ' ' CYS . . . . . 0.788 ' O ' HG22 ' A' ' 110' ' ' THR . 27.2 p -95.39 -44.31 7.62 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.58 1.175 . . . . 0.0 108.296 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 110' ' ' THR . . . . . 0.788 HG22 ' O ' ' A' ' 109' ' ' CYS . 1.5 t 99.67 39.42 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.506 1.129 . . . . 0.0 110.421 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 111' ' ' ARG . . . . . 0.434 HH21 ' CE1' ' A' ' 122' ' ' HIS . 21.4 mtm180 -103.64 90.72 3.75 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.508 1.13 . . . . 0.0 110.217 -179.936 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 112' ' ' ALA . . . . . 0.694 ' HB2' HG22 ' A' ' 105' ' ' VAL . . . -54.51 141.89 29.54 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.523 1.14 . . . . 0.0 109.303 179.961 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . 0.509 ' O ' ' HB2' ' A' ' 114' ' ' ALA . 69.2 m-85 -120.23 -87.59 0.64 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.471 1.107 . . . . 0.0 111.026 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 114' ' ' ALA . . . . . 0.509 ' HB2' ' O ' ' A' ' 113' ' ' PHE . . . 175.18 -54.27 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.424 1.077 . . . . 0.0 109.288 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 115' ' ' ARG . . . . . 0.415 ' C ' ' N ' ' A' ' 117' ' ' GLU . 0.9 OUTLIER -113.24 134.74 54.44 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.569 1.168 . . . . 0.0 110.328 179.939 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 116' ' ' GLN . . . . . 0.425 ' O ' ' HG2' ' A' ' 116' ' ' GLN . 0.4 OUTLIER -46.69 -23.0 0.35 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.527 1.142 . . . . 0.0 110.33 179.972 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 117' ' ' GLU . . . . . 0.421 ' CG ' ' N ' ' A' ' 118' ' ' TYR . 0.1 OUTLIER -56.93 -69.23 0.16 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.461 1.101 . . . . 0.0 110.267 179.981 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 118' ' ' TYR . . . . . 0.421 ' N ' ' CG ' ' A' ' 117' ' ' GLU . 31.1 m-85 -49.73 -36.19 24.73 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.487 1.117 . . . . 0.0 111.005 -179.951 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 119' ' ' LEU . . . . . 0.863 ' O ' HD12 ' A' ' 119' ' ' LEU . 0.3 OUTLIER -71.19 -50.92 28.07 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.518 1.136 . . . . 0.0 109.317 -179.984 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 120' ' ' LYS . . . . . 0.42 ' HB2' ' O ' ' A' ' 116' ' ' GLN . 0.1 OUTLIER -55.37 -50.16 70.41 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.607 1.192 . . . . 0.0 109.312 179.97 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 121' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -60.02 -55.16 37.37 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.513 1.133 . . . . 0.0 110.315 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 122' ' ' HIS . . . . . 0.434 ' CE1' HH21 ' A' ' 111' ' ' ARG . 7.7 t60 -49.76 -35.15 21.35 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.543 1.152 . . . . 0.0 109.585 -179.961 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 123' ' ' TYR . . . . . 0.505 ' CE1' ' CG2' ' A' ' 108' ' ' VAL . 0.1 OUTLIER -60.42 -17.63 45.53 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.461 1.101 . . . . 0.0 111.04 179.972 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 124' ' ' ARG . . . . . 0.505 ' O ' ' CD ' ' A' ' 124' ' ' ARG . 0.0 OUTLIER -70.22 -28.13 65.03 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 110.326 179.964 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 90.4 p -76.86 -4.29 42.93 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.553 1.158 . . . . 0.0 110.008 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 126' ' ' HIS . . . . . 0.618 ' CG ' HG11 ' A' ' 108' ' ' VAL . 30.1 m-70 . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 0.0 109.584 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 104' ' ' PHE . . . . . 0.572 ' CD1' ' O ' ' A' ' 114' ' ' ALA . 55.7 m-85 . . . . . 0 N--CA 1.453 -0.285 0 CA-C-O 120.444 0.164 . . . . 0.0 111.037 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 105' ' ' VAL . . . . . 0.782 HG22 ' HB2' ' A' ' 112' ' ' ALA . 20.2 t -114.13 134.66 56.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.495 1.122 . . . . 0.0 109.35 179.94 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 106' ' ' CYS . . . . . 0.546 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 49.3 t -64.83 120.28 12.21 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.477 1.111 . . . . 0.0 108.265 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 61.9 mm-40 -74.8 3.84 7.39 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.575 1.172 . . . . 0.0 110.27 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 108' ' ' VAL . . . . . 0.646 HG21 ' CE1' ' A' ' 123' ' ' TYR . 28.4 t -96.44 -63.22 1.63 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.525 1.141 . . . . 0.0 109.301 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 109' ' ' CYS . . . . . 1.13 ' O ' ' OG1' ' A' ' 110' ' ' THR . 22.3 p -91.94 -53.87 4.09 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.111 . . . . 0.0 108.289 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 110' ' ' THR . . . . . 1.13 ' OG1' ' O ' ' A' ' 109' ' ' CYS . 16.3 p 123.61 4.23 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.575 1.172 . . . . 0.0 110.492 -179.929 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 111' ' ' ARG . . . . . 0.417 ' HG2' HH11 ' A' ' 111' ' ' ARG . 0.0 OUTLIER -77.51 129.48 35.75 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.479 1.112 . . . . 0.0 110.284 -179.984 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 112' ' ' ALA . . . . . 0.782 ' HB2' HG22 ' A' ' 105' ' ' VAL . . . -94.53 158.54 15.5 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.466 1.104 . . . . 0.0 109.287 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 86.9 m-85 -132.54 -95.26 0.33 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.515 1.135 . . . . 0.0 111.042 179.936 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 114' ' ' ALA . . . . . 0.572 ' O ' ' CD1' ' A' ' 104' ' ' PHE . . . -175.94 -60.62 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.444 1.09 . . . . 0.0 109.34 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 3.7 mtt180 -110.63 135.94 50.49 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.489 1.118 . . . . 0.0 110.308 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 116' ' ' GLN . . . . . 0.794 HE21 ' HB3' ' A' ' 120' ' ' LYS . 1.4 tt0 -44.76 -35.61 2.79 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 110.371 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -41.79 -51.89 4.09 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.549 1.155 . . . . 0.0 110.333 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 118' ' ' TYR . . . . . . . . . . . . . 47.2 m-85 -70.36 -38.85 74.86 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.445 1.091 . . . . 0.0 110.967 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 119' ' ' LEU . . . . . 0.714 ' O ' HD12 ' A' ' 119' ' ' LEU . 0.3 OUTLIER -64.44 -56.71 12.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.465 1.103 . . . . 0.0 109.318 179.96 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 120' ' ' LYS . . . . . 0.794 ' HB3' HE21 ' A' ' 116' ' ' GLN . 0.0 OUTLIER -52.13 -45.4 64.96 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.491 1.119 . . . . 0.0 109.401 179.95 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 121' ' ' ARG . . . . . 0.771 ' N ' ' HG3' ' A' ' 120' ' ' LYS . 4.0 tpt180 -66.25 -49.11 68.31 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.547 1.154 . . . . 0.0 110.342 179.953 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 122' ' ' HIS . . . . . . . . . . . . . 11.1 t60 -48.94 -25.84 2.16 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.415 1.072 . . . . 0.0 109.64 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 123' ' ' TYR . . . . . 0.646 ' CE1' HG21 ' A' ' 108' ' ' VAL . 0.2 OUTLIER -73.72 -5.18 39.03 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.501 1.126 . . . . 0.0 110.977 -180.0 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 124' ' ' ARG . . . . . 0.444 ' N ' ' O ' ' A' ' 121' ' ' ARG . 0.0 OUTLIER -66.56 -41.68 88.24 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.53 1.144 . . . . 0.0 110.325 179.986 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 34.3 p -67.64 -35.49 79.0 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.447 1.092 . . . . 0.0 109.98 179.946 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 126' ' ' HIS . . . . . 0.571 ' CG ' HG11 ' A' ' 108' ' ' VAL . 23.7 m-70 . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.133 . . . . 0.0 109.59 -179.949 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 104' ' ' PHE . . . . . 0.53 ' CE1' ' HB2' ' A' ' 116' ' ' GLN . 66.0 m-85 . . . . . 0 N--CA 1.453 -0.309 0 CA-C-O 120.567 0.223 . . . . 0.0 111.005 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 105' ' ' VAL . . . . . 0.563 ' HA ' ' HA ' ' A' ' 112' ' ' ALA . 3.4 t -99.16 142.25 15.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 109.284 179.966 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 106' ' ' CYS . . . . . 0.807 ' O ' ' N ' ' A' ' 110' ' ' THR . 41.3 t -86.55 103.46 15.08 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.495 1.122 . . . . 0.0 108.357 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 18.9 mm-40 -49.39 -14.85 0.11 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.516 1.135 . . . . 0.0 110.295 -179.938 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 108' ' ' VAL . . . . . 0.651 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 14.6 t -78.02 -73.77 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.436 1.085 . . . . 0.0 109.306 179.945 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 109' ' ' CYS . . . . . 0.779 ' O ' ' OG1' ' A' ' 110' ' ' THR . 21.9 p -85.4 -17.45 36.59 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.445 1.09 . . . . 0.0 108.339 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 110' ' ' THR . . . . . 0.807 ' N ' ' O ' ' A' ' 106' ' ' CYS . 6.7 p 77.42 13.5 1.93 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.457 1.098 . . . . 0.0 110.429 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 111' ' ' ARG . . . . . 0.544 ' HB2' ' SG ' ' A' ' 109' ' ' CYS . 27.1 mtt-85 -79.84 134.05 36.31 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.543 1.152 . . . . 0.0 110.385 179.93 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 112' ' ' ALA . . . . . 0.563 ' HA ' ' HA ' ' A' ' 105' ' ' VAL . . . -92.34 160.72 14.98 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.563 1.165 . . . . 0.0 109.229 -179.943 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 58.2 m-85 -141.29 177.2 8.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 111.029 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -83.72 -48.95 9.59 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 109.307 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 3.9 mtt180 -122.73 147.93 45.92 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.486 1.116 . . . . 0.0 110.295 -179.969 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 116' ' ' GLN . . . . . 0.53 ' HB2' ' CE1' ' A' ' 104' ' ' PHE . 5.8 tt0 -56.96 -36.78 70.69 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.48 1.113 . . . . 0.0 110.291 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 2.1 mm-40 -40.32 -57.18 1.81 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.519 1.137 . . . . 0.0 110.34 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 118' ' ' TYR . . . . . 0.402 ' O ' ' HB3' ' A' ' 122' ' ' HIS . 30.7 m-85 -60.63 -30.88 70.14 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.425 1.078 . . . . 0.0 110.959 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 119' ' ' LEU . . . . . 0.815 ' O ' HD12 ' A' ' 119' ' ' LEU . 0.3 OUTLIER -72.26 -54.86 8.34 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.536 1.147 . . . . 0.0 109.295 -179.961 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -53.67 -43.67 69.05 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.448 1.093 . . . . 0.0 109.356 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 121' ' ' ARG . . . . . 0.49 ' CD ' ' N ' ' A' ' 122' ' ' HIS . 0.0 OUTLIER -69.81 -52.19 27.26 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.579 1.174 . . . . 0.0 110.33 179.953 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 122' ' ' HIS . . . . . 0.49 ' N ' ' CD ' ' A' ' 121' ' ' ARG . 4.9 t60 -46.84 -30.53 2.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.432 1.083 . . . . 0.0 109.615 179.933 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 123' ' ' TYR . . . . . 0.451 ' CE1' ' CG2' ' A' ' 108' ' ' VAL . 0.1 OUTLIER -67.64 -34.36 76.81 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.422 1.076 . . . . 0.0 111.033 179.937 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 124' ' ' ARG . . . . . 0.466 ' N ' ' O ' ' A' ' 121' ' ' ARG . 45.2 ttp85 -57.29 -28.32 62.92 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.436 1.085 . . . . 0.0 110.348 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 80.9 p -69.09 -37.27 78.35 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 0.0 109.976 -179.962 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 126' ' ' HIS . . . . . 0.539 ' CG ' HG11 ' A' ' 108' ' ' VAL . 49.8 m-70 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.415 1.072 . . . . 0.0 109.62 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 104' ' ' PHE . . . . . 0.617 ' HB3' HD23 ' A' ' 119' ' ' LEU . 21.5 m-85 . . . . . 0 N--CA 1.454 -0.257 0 CA-C-O 120.54 0.209 . . . . 0.0 110.946 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 105' ' ' VAL . . . . . 0.616 ' CG1' ' O ' ' A' ' 110' ' ' THR . 7.0 t -98.81 142.36 14.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.431 0 O-C-N 124.551 1.157 . . . . 0.0 109.285 179.942 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 106' ' ' CYS . . . . . 0.687 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 41.6 t -70.97 119.23 14.8 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.463 1.102 . . . . 0.0 108.286 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 4.9 mm-40 -71.23 4.24 2.98 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.542 1.151 . . . . 0.0 110.304 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 108' ' ' VAL . . . . . 0.687 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 60.0 t -99.64 -64.7 1.41 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 109.271 179.96 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 109' ' ' CYS . . . . . 0.883 ' O ' ' HB ' ' A' ' 110' ' ' THR . 23.0 p -89.93 -66.51 0.92 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.472 1.108 . . . . 0.0 108.35 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 110' ' ' THR . . . . . 0.883 ' HB ' ' O ' ' A' ' 109' ' ' CYS . 9.7 t 136.98 -5.85 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.554 1.158 . . . . 0.0 110.4 179.925 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 111' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -63.7 116.9 6.14 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.569 1.168 . . . . 0.0 110.326 179.941 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 112' ' ' ALA . . . . . 0.479 ' HB2' HG22 ' A' ' 105' ' ' VAL . . . -85.02 147.68 26.56 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.578 1.174 . . . . 0.0 109.364 179.964 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . 0.553 ' O ' ' HB2' ' A' ' 114' ' ' ALA . 72.9 m-85 -122.05 -85.13 0.66 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.437 1.086 . . . . 0.0 111.032 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 114' ' ' ALA . . . . . 0.553 ' HB2' ' O ' ' A' ' 113' ' ' PHE . . . 172.04 -54.21 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.551 1.157 . . . . 0.0 109.285 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 12.8 mtt85 -113.62 134.49 54.69 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.452 1.095 . . . . 0.0 110.264 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 116' ' ' GLN . . . . . 0.569 ' HB2' ' CD2' ' A' ' 104' ' ' PHE . 9.5 tt0 -49.28 -24.03 1.64 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.515 1.135 . . . . 0.0 110.291 179.945 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 4.2 tp10 -52.7 -64.41 0.83 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.549 1.156 . . . . 0.0 110.284 -179.914 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 118' ' ' TYR . . . . . . . . . . . . . 30.2 m-85 -58.5 -36.47 73.83 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.614 1.196 . . . . 0.0 111.064 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 119' ' ' LEU . . . . . 0.996 ' O ' HD12 ' A' ' 119' ' ' LEU . 0.2 OUTLIER -67.83 -45.5 74.48 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.433 1.083 . . . . 0.0 109.252 179.974 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 120' ' ' LYS . . . . . 0.428 ' O ' ' HB2' ' A' ' 123' ' ' TYR . 0.0 OUTLIER -56.61 -49.83 73.78 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.42 1.075 . . . . 0.0 109.299 -179.938 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 121' ' ' ARG . . . . . 0.521 ' O ' ' HB3' ' A' ' 124' ' ' ARG . 1.8 mpt_? -61.63 -50.77 71.22 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.552 1.158 . . . . 0.0 110.302 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 122' ' ' HIS . . . . . . . . . . . . . 10.0 t60 -49.91 -34.85 21.69 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.41 1.069 . . . . 0.0 109.63 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 123' ' ' TYR . . . . . 0.428 ' HB2' ' O ' ' A' ' 120' ' ' LYS . 0.1 OUTLIER -60.47 -24.89 65.6 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.479 1.112 . . . . 0.0 110.978 179.968 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 124' ' ' ARG . . . . . 0.521 ' HB3' ' O ' ' A' ' 121' ' ' ARG . 37.8 ttt-85 -61.52 -35.76 78.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.606 1.191 . . . . 0.0 110.237 -179.948 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 89.4 p -67.06 -19.24 65.63 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.524 1.14 . . . . 0.0 110.068 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 126' ' ' HIS . . . . . 0.564 ' CG ' HG11 ' A' ' 108' ' ' VAL . 32.1 m-70 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.5 1.125 . . . . 0.0 109.537 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 104' ' ' PHE . . . . . 0.625 ' CD1' ' O ' ' A' ' 114' ' ' ALA . 54.2 m-85 . . . . . 0 N--CA 1.453 -0.317 0 CA-C-O 120.531 0.205 . . . . 0.0 111.014 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 105' ' ' VAL . . . . . 0.78 HG22 ' HB2' ' A' ' 112' ' ' ALA . 39.8 t -118.11 139.33 45.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.472 1.108 . . . . 0.0 109.256 -179.947 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 106' ' ' CYS . . . . . 0.669 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 53.0 t -73.08 106.88 5.13 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.53 1.143 . . . . 0.0 108.303 179.961 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 26.2 mm-40 -60.19 -11.7 6.88 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.485 1.116 . . . . 0.0 110.247 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 108' ' ' VAL . . . . . 0.669 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 39.0 t -77.37 -64.56 0.87 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.516 1.135 . . . . 0.0 109.29 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 109' ' ' CYS . . . . . 0.835 ' O ' ' CB ' ' A' ' 110' ' ' THR . 19.7 p -90.52 -59.52 2.16 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.466 1.104 . . . . 0.0 108.359 179.94 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 110' ' ' THR . . . . . 0.835 ' CB ' ' O ' ' A' ' 109' ' ' CYS . 5.9 t 132.62 -3.21 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.504 1.127 . . . . 0.0 110.408 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 111' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.45 145.43 52.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.491 1.119 . . . . 0.0 110.257 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 112' ' ' ALA . . . . . 0.78 ' HB2' HG22 ' A' ' 105' ' ' VAL . . . -111.04 157.89 19.45 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.529 1.143 . . . . 0.0 109.312 179.959 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 96.7 m-85 -132.42 -96.27 0.32 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.541 1.151 . . . . 0.0 111.056 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 114' ' ' ALA . . . . . 0.625 ' O ' ' CD1' ' A' ' 104' ' ' PHE . . . -177.8 -58.15 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.545 1.153 . . . . 0.0 109.306 179.961 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 3.4 mtt180 -107.85 135.29 49.5 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.539 1.149 . . . . 0.0 110.242 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 116' ' ' GLN . . . . . 0.449 ' CG ' ' HG3' ' A' ' 120' ' ' LYS . 0.8 OUTLIER -48.86 -26.56 2.5 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.503 1.127 . . . . 0.0 110.273 -179.95 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 3.0 tp10 -50.46 -51.78 43.87 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 110.339 179.967 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 118' ' ' TYR . . . . . . . . . . . . . 47.8 m-85 -67.91 -40.12 83.46 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.508 1.13 . . . . 0.0 110.972 179.979 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 119' ' ' LEU . . . . . 0.703 ' O ' HD12 ' A' ' 119' ' ' LEU . 0.6 OUTLIER -65.58 -55.55 17.04 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 109.347 -179.986 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 120' ' ' LYS . . . . . 0.449 ' HG3' ' CG ' ' A' ' 116' ' ' GLN . 3.8 mtmt -52.07 -44.17 64.18 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.489 1.118 . . . . 0.0 109.324 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 121' ' ' ARG . . . . . 0.481 ' HD3' ' N ' ' A' ' 122' ' ' HIS . 0.0 OUTLIER -70.99 -45.77 63.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 110.356 179.933 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 122' ' ' HIS . . . . . 0.481 ' N ' ' HD3' ' A' ' 121' ' ' ARG . 6.9 t60 -51.56 -29.37 16.89 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.532 1.145 . . . . 0.0 109.611 179.951 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 123' ' ' TYR . . . . . 0.643 ' CE1' HG21 ' A' ' 108' ' ' VAL . 0.2 OUTLIER -66.35 -10.34 42.11 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.463 1.102 . . . . 0.0 111.025 -179.982 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 24.2 tpp180 -65.46 -44.37 87.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.448 1.093 . . . . 0.0 110.257 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 27.4 p -61.64 -22.09 64.96 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.473 1.108 . . . . 0.0 110.016 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 126' ' ' HIS . . . . . 0.618 ' CG ' HG11 ' A' ' 108' ' ' VAL . 35.6 m-70 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.533 1.146 . . . . 0.0 109.613 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 104' ' ' PHE . . . . . . . . . . . . . 96.1 m-85 . . . . . 0 N--CA 1.453 -0.287 0 CA-C-O 120.478 0.18 . . . . 0.0 111.016 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 105' ' ' VAL . . . . . 0.587 HG22 ' HB2' ' A' ' 112' ' ' ALA . 3.0 t -103.1 145.1 12.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.528 1.143 . . . . 0.0 109.338 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 106' ' ' CYS . . . . . 0.757 ' O ' ' N ' ' A' ' 110' ' ' THR . 47.2 t -81.69 103.86 11.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.146 . . . . 0.0 108.312 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 2.8 mp0 -54.12 -13.06 0.72 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.129 . . . . 0.0 110.266 -179.951 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 108' ' ' VAL . . . . . 0.688 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 22.9 t -78.08 -66.37 0.66 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.473 1.108 . . . . 0.0 109.307 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 109' ' ' CYS . . . . . 1.012 ' O ' ' OG1' ' A' ' 110' ' ' THR . 24.9 p -92.12 -32.55 15.09 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.457 1.098 . . . . 0.0 108.293 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 110' ' ' THR . . . . . 1.012 ' OG1' ' O ' ' A' ' 109' ' ' CYS . 29.8 p 90.06 30.16 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.117 . . . . 0.0 110.385 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 111' ' ' ARG . . . . . 0.404 ' HB2' ' SG ' ' A' ' 109' ' ' CYS . 23.6 mtp85 -97.67 120.25 37.72 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.484 1.115 . . . . 0.0 110.334 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 112' ' ' ALA . . . . . 0.587 ' HB2' HG22 ' A' ' 105' ' ' VAL . . . -81.65 145.84 30.36 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.482 1.114 . . . . 0.0 109.315 -179.955 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . 0.527 ' O ' ' HB2' ' A' ' 114' ' ' ALA . 73.1 m-85 -122.99 -88.27 0.62 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.572 1.17 . . . . 0.0 110.976 -179.952 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 114' ' ' ALA . . . . . 0.527 ' HB2' ' O ' ' A' ' 113' ' ' PHE . . . 174.34 -53.65 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.559 1.162 . . . . 0.0 109.31 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 115' ' ' ARG . . . . . 0.493 ' CB ' ' HG2' ' A' ' 117' ' ' GLU . 30.6 mtt-85 -111.44 137.29 49.43 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.129 . . . . 0.0 110.264 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 116' ' ' GLN . . . . . . . . . . . . . 8.9 tt0 -48.27 -23.89 1.03 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 110.316 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 117' ' ' GLU . . . . . 0.493 ' HG2' ' CB ' ' A' ' 115' ' ' ARG . 0.6 OUTLIER -59.24 -66.76 0.46 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.467 1.104 . . . . 0.0 110.262 -179.937 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 118' ' ' TYR . . . . . 0.409 ' HB3' ' CD1' ' A' ' 113' ' ' PHE . 29.5 m-85 -47.99 -35.1 10.31 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.538 1.149 . . . . 0.0 110.964 -179.972 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 119' ' ' LEU . . . . . 0.851 ' O ' HD12 ' A' ' 119' ' ' LEU . 0.2 OUTLIER -76.01 -54.89 6.18 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.342 179.998 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 120' ' ' LYS . . . . . 0.424 ' O ' ' HB2' ' A' ' 123' ' ' TYR . 0.1 OUTLIER -51.14 -52.06 47.54 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.43 1.081 . . . . 0.0 109.274 -179.944 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 121' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.6 -51.87 67.57 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.452 1.095 . . . . 0.0 110.347 179.941 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 122' ' ' HIS . . . . . 0.403 ' HB3' ' O ' ' A' ' 118' ' ' TYR . 6.6 t60 -50.17 -34.4 22.37 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.551 1.157 . . . . 0.0 109.568 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 123' ' ' TYR . . . . . 0.53 ' CE1' HG21 ' A' ' 108' ' ' VAL . 0.1 OUTLIER -61.57 -22.68 65.4 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.128 . . . . 0.0 110.996 179.982 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 124' ' ' ARG . . . . . 0.403 ' C ' ' CD ' ' A' ' 124' ' ' ARG . 0.0 OUTLIER -62.87 -33.89 76.21 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.429 1.081 . . . . 0.0 110.306 179.987 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 84.5 p -67.25 -23.47 65.7 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.578 1.174 . . . . 0.0 110.039 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 126' ' ' HIS . . . . . 0.56 ' CG ' HG11 ' A' ' 108' ' ' VAL . 39.0 m-70 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.11 . . . . 0.0 109.607 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 104' ' ' PHE . . . . . . . . . . . . . 76.2 m-85 . . . . . 0 N--CA 1.453 -0.301 0 CA-C-O 120.534 0.207 . . . . 0.0 110.991 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 105' ' ' VAL . . . . . 0.663 ' CG1' ' O ' ' A' ' 110' ' ' THR . 4.3 t -107.48 133.02 53.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.428 1.08 . . . . 0.0 109.24 -179.936 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 106' ' ' CYS . . . . . 0.504 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 41.0 t -65.53 127.24 31.04 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.532 1.145 . . . . 0.0 108.342 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 28.0 mm-40 -77.86 20.18 0.37 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 110.266 -179.956 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 108' ' ' VAL . . . . . 0.617 HG11 ' CG ' ' A' ' 126' ' ' HIS . 35.3 t -118.37 -67.66 1.14 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.542 0 O-C-N 124.504 1.127 . . . . 0.0 109.333 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 109' ' ' CYS . . . . . 0.79 ' C ' HG23 ' A' ' 110' ' ' THR . 20.3 p -87.97 -16.15 34.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.139 . . . . 0.0 108.28 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 110' ' ' THR . . . . . 0.79 HG23 ' C ' ' A' ' 109' ' ' CYS . 2.4 p 77.86 8.79 2.44 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.45 1.093 . . . . 0.0 110.404 179.97 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 111' ' ' ARG . . . . . 0.538 ' HB2' ' SG ' ' A' ' 109' ' ' CYS . 0.0 OUTLIER -76.44 153.02 35.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.457 1.098 . . . . 0.0 110.286 179.989 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 112' ' ' ALA . . . . . 0.491 ' HB2' HG22 ' A' ' 105' ' ' VAL . . . -113.98 153.59 29.07 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.452 1.095 . . . . 0.0 109.323 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 93.9 m-85 -132.69 -96.69 0.31 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.392 1.058 . . . . 0.0 111.036 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -175.77 -56.73 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.51 1.131 . . . . 0.0 109.314 179.962 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 115' ' ' ARG . . . . . 0.417 ' CG ' HH11 ' A' ' 115' ' ' ARG . 3.4 mtt85 -113.31 158.5 20.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.131 . . . . 0.0 110.294 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 116' ' ' GLN . . . . . 0.464 ' O ' ' N ' ' A' ' 120' ' ' LYS . 4.9 tp60 -62.76 -34.89 78.16 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 0.0 110.328 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 -45.1 -51.81 9.82 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.54 1.15 . . . . 0.0 110.272 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 118' ' ' TYR . . . . . . . . . . . . . 50.6 m-85 -70.11 -41.16 74.36 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.404 1.065 . . . . 0.0 111.006 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 119' ' ' LEU . . . . . 0.767 ' O ' HD12 ' A' ' 119' ' ' LEU . 0.3 OUTLIER -63.33 -56.92 12.45 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.444 1.09 . . . . 0.0 109.275 -179.986 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 120' ' ' LYS . . . . . 0.748 ' O ' ' HB2' ' A' ' 123' ' ' TYR . 0.3 OUTLIER -52.07 -64.82 0.69 Allowed 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.56 1.162 . . . . 0.0 109.319 -179.991 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 121' ' ' ARG . . . . . 0.406 ' O ' ' CB ' ' A' ' 124' ' ' ARG . 10.2 tpt180 -48.11 -46.12 33.67 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.494 1.121 . . . . 0.0 110.314 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 122' ' ' HIS . . . . . 0.485 ' CE1' ' SG ' ' A' ' 109' ' ' CYS . 10.0 t60 -50.11 -35.85 27.33 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.464 1.103 . . . . 0.0 109.565 -179.968 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 123' ' ' TYR . . . . . 0.748 ' HB2' ' O ' ' A' ' 120' ' ' LYS . 0.2 OUTLIER -64.66 -15.24 61.02 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.465 1.103 . . . . 0.0 110.998 179.971 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 124' ' ' ARG . . . . . 0.413 ' NH1' ' HG3' ' A' ' 124' ' ' ARG . 0.0 OUTLIER -59.76 -30.92 69.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.426 1.079 . . . . 0.0 110.248 -179.933 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 99.7 p -78.7 -23.33 45.64 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.489 1.118 . . . . 0.0 110.012 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 126' ' ' HIS . . . . . 0.617 ' CG ' HG11 ' A' ' 108' ' ' VAL . 19.2 m-70 . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.442 1.089 . . . . 0.0 109.593 -179.956 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 104' ' ' PHE . . . . . 0.508 ' HB3' HD23 ' A' ' 119' ' ' LEU . 42.2 m-85 . . . . . 0 N--CA 1.453 -0.304 0 CA-C-O 120.572 0.225 . . . . 0.0 110.989 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 105' ' ' VAL . . . . . 0.732 HG13 ' N ' ' A' ' 112' ' ' ALA . 2.6 t -112.4 147.54 16.09 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.392 1.057 . . . . 0.0 109.28 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 106' ' ' CYS . . . . . 0.661 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 48.2 t -79.73 95.82 6.08 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.15 . . . . 0.0 108.306 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 1.5 pt-20 -53.26 -13.16 0.48 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 0.0 110.367 179.955 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 108' ' ' VAL . . . . . 0.661 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 33.0 t -76.03 -69.64 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.509 1.13 . . . . 0.0 109.334 179.946 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 109' ' ' CYS . . . . . 0.467 ' O ' ' C ' ' A' ' 110' ' ' THR . 12.8 p -105.2 25.87 10.06 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.468 1.105 . . . . 0.0 108.273 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 110' ' ' THR . . . . . 0.652 ' N ' ' O ' ' A' ' 106' ' ' CYS . 36.8 p 32.89 78.86 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.448 1.093 . . . . 0.0 110.454 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 111' ' ' ARG . . . . . 0.506 ' C ' HG13 ' A' ' 105' ' ' VAL . 3.4 mtt85 -138.31 113.78 9.6 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 0.0 110.281 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 112' ' ' ALA . . . . . 0.732 ' N ' HG13 ' A' ' 105' ' ' VAL . . . -75.67 153.11 37.39 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.595 1.184 . . . . 0.0 109.275 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 44.7 m-85 -137.71 178.49 7.07 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.462 1.101 . . . . 0.0 110.958 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -85.52 -43.34 13.62 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 109.254 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 115' ' ' ARG . . . . . 0.626 HH11 ' HE2' ' A' ' 118' ' ' TYR . 27.7 mtt180 -129.46 153.91 47.49 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.473 1.108 . . . . 0.0 110.353 -179.932 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 116' ' ' GLN . . . . . . . . . . . . . 11.7 tt0 -63.08 -30.83 71.91 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.6 1.188 . . . . 0.0 110.302 -180.0 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 117' ' ' GLU . . . . . 0.458 ' CA ' ' OE1' ' A' ' 117' ' ' GLU . 0.2 OUTLIER -50.58 -59.59 3.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.56 1.162 . . . . 0.0 110.321 -179.983 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 118' ' ' TYR . . . . . 0.626 ' HE2' HH11 ' A' ' 115' ' ' ARG . 28.9 m-85 -55.63 -28.93 58.06 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.547 1.154 . . . . 0.0 111.063 179.942 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 119' ' ' LEU . . . . . 0.757 ' O ' HD12 ' A' ' 119' ' ' LEU . 0.3 OUTLIER -78.51 -57.36 3.81 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 0.0 109.299 179.991 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 7.4 ttmt -48.5 -43.85 35.41 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 0.0 109.36 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 121' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.35 -53.0 27.03 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.445 1.09 . . . . 0.0 110.289 179.963 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 122' ' ' HIS . . . . . . . . . . . . . 9.3 t60 -50.61 -34.07 24.61 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.129 . . . . 0.0 109.622 -179.961 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 123' ' ' TYR . . . . . 0.58 ' CE1' ' CG2' ' A' ' 108' ' ' VAL . 0.1 OUTLIER -60.73 -26.14 66.97 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 0.0 111.016 179.913 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.74 -30.98 71.34 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.129 . . . . 0.0 110.322 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 86.2 p -68.31 -18.91 64.63 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.468 1.105 . . . . 0.0 109.958 -179.918 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 126' ' ' HIS . . . . . 0.594 ' CG ' HG11 ' A' ' 108' ' ' VAL . 39.7 m-70 . . . . . 0 C--N 1.326 -0.441 0 O-C-N 124.449 1.093 . . . . 0.0 109.563 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 40.8 ttp85 . . . . . 0 N--CA 1.452 -0.35 0 N-CA-C 110.371 -0.233 . . . . 0.0 110.371 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 15.2 m -57.63 -172.48 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 0.0 110.016 -179.942 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 104' ' ' PHE . . . . . . . . . . . . . 52.2 m-85 -138.2 119.54 14.74 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 0.0 111.023 179.945 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 105' ' ' VAL . . . . . 0.555 ' HA ' ' HA ' ' A' ' 112' ' ' ALA . 2.6 t -117.97 140.81 39.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.478 1.111 . . . . 0.0 109.318 -179.955 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 106' ' ' CYS . . . . . 0.723 ' O ' ' N ' ' A' ' 110' ' ' THR . 47.9 t -80.78 105.72 12.23 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.494 1.121 . . . . 0.0 108.348 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 3.0 pt-20 -53.44 -12.3 0.43 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.441 1.088 . . . . 0.0 110.312 -179.949 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 108' ' ' VAL . . . . . 0.645 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 21.3 t -81.57 -68.1 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.485 1.116 . . . . 0.0 109.376 179.931 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 109' ' ' CYS . . . . . 0.851 ' SG ' ' HB2' ' A' ' 111' ' ' ARG . 29.7 p -98.38 17.3 19.17 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.475 1.109 . . . . 0.0 108.288 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 110' ' ' THR . . . . . 0.723 ' N ' ' O ' ' A' ' 106' ' ' CYS . 22.8 p 41.39 23.48 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 110.417 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 111' ' ' ARG . . . . . 0.851 ' HB2' ' SG ' ' A' ' 109' ' ' CYS . 0.2 OUTLIER -84.27 133.45 34.56 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.456 1.097 . . . . 0.0 110.26 -179.945 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 112' ' ' ALA . . . . . 0.555 ' HA ' ' HA ' ' A' ' 105' ' ' VAL . . . -97.95 151.06 20.67 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.445 1.09 . . . . 0.0 109.255 -179.969 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 60.2 m-85 -129.92 174.26 9.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 110.993 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 114' ' ' ALA . . . . . 0.457 ' C ' ' HG3' ' A' ' 115' ' ' ARG . . . -88.34 -15.69 34.98 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.439 1.087 . . . . 0.0 109.331 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 115' ' ' ARG . . . . . 0.457 ' HG3' ' C ' ' A' ' 114' ' ' ALA . 9.7 mtt-85 -151.25 148.8 28.64 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.123 . . . . 0.0 110.312 179.943 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 116' ' ' GLN . . . . . 0.432 ' O ' ' HB3' ' A' ' 119' ' ' LEU . 34.8 tt0 -63.42 -32.24 73.62 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.52 1.138 . . . . 0.0 110.251 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 117' ' ' GLU . . . . . 0.415 ' OE1' ' CA ' ' A' ' 117' ' ' GLU . 3.2 tp10 -46.58 -62.82 1.2 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.518 1.137 . . . . 0.0 110.261 -179.927 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 118' ' ' TYR . . . . . 0.409 ' N ' ' HG3' ' A' ' 117' ' ' GLU . 19.7 m-85 -52.56 -31.13 34.35 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.496 1.122 . . . . 0.0 110.929 -179.915 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 119' ' ' LEU . . . . . 0.528 ' C ' HD12 ' A' ' 119' ' ' LEU . 1.1 tp -70.08 -63.46 1.08 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.45 1.094 . . . . 0.0 109.323 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 1.8 tttm -42.2 -52.43 4.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 0.0 109.287 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 121' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -64.44 -49.68 70.51 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.578 1.174 . . . . 0.0 110.323 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 122' ' ' HIS . . . . . 0.404 ' CB ' ' O ' ' A' ' 118' ' ' TYR . 8.5 t60 -48.44 -35.48 12.93 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.48 1.113 . . . . 0.0 109.598 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 123' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -62.34 -26.88 68.68 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.514 1.134 . . . . 0.0 111.047 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.32 -16.72 62.73 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.526 1.141 . . . . 0.0 110.28 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 59.8 p -90.54 -0.36 57.64 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.463 1.102 . . . . 0.0 110.03 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 126' ' ' HIS . . . . . 0.583 ' CG ' HG11 ' A' ' 108' ' ' VAL . 21.3 m-70 -100.2 4.1 44.12 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 109.578 -179.932 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 127' ' ' THR . . . . . . . . . . . . . 1.4 p -52.31 -22.89 4.98 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.497 1.123 . . . . 0.0 110.373 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 128' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -159.94 90.82 0.93 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 109.338 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 129' ' ' GLU . . . . . 0.507 ' CA ' ' OE1' ' A' ' 129' ' ' GLU . 1.6 tp10 -145.55 101.71 3.61 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.447 1.092 . . . . 0.0 110.302 -179.959 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 130' ' ' LYS . . . . . 0.423 ' N ' ' OE1' ' A' ' 129' ' ' GLU . 7.5 mtmt . . . . . 0 C--N 1.324 -0.516 0 O-C-N 124.539 1.149 . . . . 0.0 109.292 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 110.354 -0.239 . . . . 0.0 110.354 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -61.49 -146.82 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 0.0 109.99 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 104' ' ' PHE . . . . . 0.499 ' CE2' ' HB2' ' A' ' 116' ' ' GLN . 83.1 m-85 -123.78 101.85 7.5 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 110.995 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 105' ' ' VAL . . . . . 0.782 HG13 ' O ' ' A' ' 110' ' ' THR . 4.1 t -103.85 142.38 17.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.504 1.127 . . . . 0.0 109.298 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 106' ' ' CYS . . . . . 0.709 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 41.6 t -85.11 103.09 13.79 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.536 1.147 . . . . 0.0 108.323 179.916 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 4.2 mp0 -54.24 -11.96 0.57 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.526 1.141 . . . . 0.0 110.29 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 108' ' ' VAL . . . . . 0.709 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 21.5 t -79.96 -66.66 0.66 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.465 1.103 . . . . 0.0 109.279 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 109' ' ' CYS . . . . . 0.803 ' O ' ' HB ' ' A' ' 110' ' ' THR . 26.4 p -92.54 -61.71 1.55 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.55 1.156 . . . . 0.0 108.318 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 110' ' ' THR . . . . . 0.803 ' HB ' ' O ' ' A' ' 109' ' ' CYS . 5.0 t 138.01 -17.27 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.531 1.144 . . . . 0.0 110.392 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 111' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -53.08 121.75 8.04 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.563 1.164 . . . . 0.0 110.33 -179.967 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 112' ' ' ALA . . . . . 0.437 ' HA ' ' O ' ' A' ' 104' ' ' PHE . . . -84.98 167.42 15.88 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.45 1.094 . . . . 0.0 109.281 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 68.9 m-85 -147.85 176.61 10.0 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 111.036 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -88.39 -53.26 4.76 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.469 1.106 . . . . 0.0 109.353 179.934 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 4.1 mtt180 -115.42 144.81 43.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 110.311 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 116' ' ' GLN . . . . . 0.499 ' HB2' ' CE2' ' A' ' 104' ' ' PHE . 11.7 tt0 -53.94 -35.71 62.01 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.489 1.118 . . . . 0.0 110.321 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -43.23 -58.22 2.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 110.301 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 118' ' ' TYR . . . . . . . . . . . . . 21.4 m-85 -58.24 -29.28 65.63 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.526 1.141 . . . . 0.0 110.94 -179.964 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 119' ' ' LEU . . . . . 0.732 ' O ' HD12 ' A' ' 119' ' ' LEU . 0.3 OUTLIER -78.92 -58.32 3.3 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 0.0 109.309 179.97 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 120' ' ' LYS . . . . . 0.464 ' N ' ' O ' ' A' ' 116' ' ' GLN . 0.0 OUTLIER -48.54 -42.36 33.11 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.454 1.096 . . . . 0.0 109.338 -179.992 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 121' ' ' ARG . . . . . 0.478 ' O ' ' HB3' ' A' ' 124' ' ' ARG . 0.7 OUTLIER -68.78 -50.29 51.54 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.456 1.098 . . . . 0.0 110.285 179.962 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 122' ' ' HIS . . . . . . . . . . . . . 9.1 t60 -52.18 -34.15 43.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 0.0 109.561 -179.959 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 123' ' ' TYR . . . . . 0.572 ' CE1' ' CG2' ' A' ' 108' ' ' VAL . 0.1 OUTLIER -60.45 -26.2 66.57 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.494 1.121 . . . . 0.0 110.952 -179.986 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 124' ' ' ARG . . . . . 0.836 ' O ' HG23 ' A' ' 127' ' ' THR . 9.7 ttp-105 -64.57 -30.99 72.01 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 110.314 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 96.5 p -73.36 -7.36 51.31 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 0.0 110.021 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 126' ' ' HIS . . . . . 0.589 ' CG ' HG11 ' A' ' 108' ' ' VAL . 24.0 m-70 -93.81 7.86 43.31 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.518 1.136 . . . . 0.0 109.644 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 127' ' ' THR . . . . . 0.836 HG23 ' O ' ' A' ' 124' ' ' ARG . 1.3 p -52.01 -22.29 3.88 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.56 1.163 . . . . 0.0 110.359 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 128' ' ' ASN . . . . . 0.544 ' O ' ' C ' ' A' ' 129' ' ' GLU . 0.2 OUTLIER -175.21 83.18 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.455 1.097 . . . . 0.0 109.361 179.991 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 129' ' ' GLU . . . . . 0.544 ' C ' ' O ' ' A' ' 128' ' ' ASN . 5.3 tp10 -25.68 96.02 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.451 1.094 . . . . 0.0 110.283 -179.931 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 130' ' ' LYS . . . . . 0.463 ' N ' ' O ' ' A' ' 128' ' ' ASN . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.467 1.105 . . . . 0.0 109.331 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 110.313 -0.255 . . . . 0.0 110.313 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 86.4 p -142.96 172.92 12.04 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.445 1.091 . . . . 0.0 110.037 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 104' ' ' PHE . . . . . 0.518 ' HB3' HD23 ' A' ' 119' ' ' LEU . 98.6 m-85 -104.42 96.78 6.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.476 1.11 . . . . 0.0 111.012 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 105' ' ' VAL . . . . . 0.702 HG12 ' HA ' ' A' ' 110' ' ' THR . 2.5 t -103.27 143.43 15.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.438 1.087 . . . . 0.0 109.264 -179.954 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 106' ' ' CYS . . . . . 0.706 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 51.1 t -75.47 93.37 2.96 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.471 1.107 . . . . 0.0 108.314 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 4.0 mm-40 -43.21 -23.41 0.05 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.467 1.104 . . . . 0.0 110.339 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 108' ' ' VAL . . . . . 0.706 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 50.6 t -67.25 -65.63 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.503 1.127 . . . . 0.0 109.278 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 109' ' ' CYS . . . . . 0.788 ' O ' HG22 ' A' ' 110' ' ' THR . 27.2 p -95.39 -44.31 7.62 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.58 1.175 . . . . 0.0 108.296 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 110' ' ' THR . . . . . 0.788 HG22 ' O ' ' A' ' 109' ' ' CYS . 1.5 t 99.67 39.42 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.506 1.129 . . . . 0.0 110.421 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 111' ' ' ARG . . . . . 0.434 HH21 ' CE1' ' A' ' 122' ' ' HIS . 21.4 mtm180 -103.64 90.72 3.75 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.508 1.13 . . . . 0.0 110.217 -179.936 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 112' ' ' ALA . . . . . 0.694 ' HB2' HG22 ' A' ' 105' ' ' VAL . . . -54.51 141.89 29.54 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.523 1.14 . . . . 0.0 109.303 179.961 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . 0.509 ' O ' ' HB2' ' A' ' 114' ' ' ALA . 69.2 m-85 -120.23 -87.59 0.64 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.471 1.107 . . . . 0.0 111.026 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 114' ' ' ALA . . . . . 0.509 ' HB2' ' O ' ' A' ' 113' ' ' PHE . . . 175.18 -54.27 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.424 1.077 . . . . 0.0 109.288 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 115' ' ' ARG . . . . . 0.415 ' C ' ' N ' ' A' ' 117' ' ' GLU . 0.9 OUTLIER -113.24 134.74 54.44 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.569 1.168 . . . . 0.0 110.328 179.939 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 116' ' ' GLN . . . . . 0.425 ' O ' ' HG2' ' A' ' 116' ' ' GLN . 0.4 OUTLIER -46.69 -23.0 0.35 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.527 1.142 . . . . 0.0 110.33 179.972 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 117' ' ' GLU . . . . . 0.421 ' CG ' ' N ' ' A' ' 118' ' ' TYR . 0.1 OUTLIER -56.93 -69.23 0.16 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.461 1.101 . . . . 0.0 110.267 179.981 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 118' ' ' TYR . . . . . 0.421 ' N ' ' CG ' ' A' ' 117' ' ' GLU . 31.1 m-85 -49.73 -36.19 24.73 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.487 1.117 . . . . 0.0 111.005 -179.951 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 119' ' ' LEU . . . . . 0.863 ' O ' HD12 ' A' ' 119' ' ' LEU . 0.3 OUTLIER -71.19 -50.92 28.07 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.518 1.136 . . . . 0.0 109.317 -179.984 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 120' ' ' LYS . . . . . 0.42 ' HB2' ' O ' ' A' ' 116' ' ' GLN . 0.1 OUTLIER -55.37 -50.16 70.41 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.607 1.192 . . . . 0.0 109.312 179.97 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 121' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -60.02 -55.16 37.37 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.513 1.133 . . . . 0.0 110.315 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 122' ' ' HIS . . . . . 0.434 ' CE1' HH21 ' A' ' 111' ' ' ARG . 7.7 t60 -49.76 -35.15 21.35 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.543 1.152 . . . . 0.0 109.585 -179.961 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 123' ' ' TYR . . . . . 0.505 ' CE1' ' CG2' ' A' ' 108' ' ' VAL . 0.1 OUTLIER -60.42 -17.63 45.53 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.461 1.101 . . . . 0.0 111.04 179.972 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 124' ' ' ARG . . . . . 0.566 ' O ' HG23 ' A' ' 127' ' ' THR . 0.0 OUTLIER -70.22 -28.13 65.03 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 110.326 179.964 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 90.4 p -76.86 -4.29 42.93 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.553 1.158 . . . . 0.0 110.008 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 126' ' ' HIS . . . . . 0.618 ' CG ' HG11 ' A' ' 108' ' ' VAL . 30.1 m-70 -98.3 3.12 48.69 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 0.0 109.584 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 127' ' ' THR . . . . . 0.566 HG23 ' O ' ' A' ' 124' ' ' ARG . 2.0 p -53.87 -18.65 3.53 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.578 1.174 . . . . 0.0 110.371 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 128' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER 177.64 98.69 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 0.0 109.255 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 129' ' ' GLU . . . . . . . . . . . . . 4.2 tp10 -133.35 99.51 4.55 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.525 1.14 . . . . 0.0 110.351 179.909 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 130' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.448 1.092 . . . . 0.0 109.241 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 102' ' ' ARG . . . . . 0.578 ' O ' ' CE1' ' A' ' 104' ' ' PHE . 26.2 mmm-85 . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 110.319 -0.252 . . . . 0.0 110.319 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 103' ' ' SER . . . . . 0.415 ' O ' ' O ' ' A' ' 102' ' ' ARG . 0.9 OUTLIER -46.85 174.08 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 110.02 -179.993 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 104' ' ' PHE . . . . . 0.578 ' CE1' ' O ' ' A' ' 102' ' ' ARG . 55.7 m-85 -143.7 113.42 7.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.423 1.077 . . . . 0.0 111.037 179.955 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 105' ' ' VAL . . . . . 0.782 HG22 ' HB2' ' A' ' 112' ' ' ALA . 20.2 t -114.13 134.66 56.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.495 1.122 . . . . 0.0 109.35 179.94 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 106' ' ' CYS . . . . . 0.546 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 49.3 t -64.83 120.28 12.21 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.477 1.111 . . . . 0.0 108.265 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 61.9 mm-40 -74.8 3.84 7.39 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.575 1.172 . . . . 0.0 110.27 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 108' ' ' VAL . . . . . 0.646 HG21 ' CE1' ' A' ' 123' ' ' TYR . 28.4 t -96.44 -63.22 1.63 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.525 1.141 . . . . 0.0 109.301 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 109' ' ' CYS . . . . . 1.13 ' O ' ' OG1' ' A' ' 110' ' ' THR . 22.3 p -91.94 -53.87 4.09 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.111 . . . . 0.0 108.289 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 110' ' ' THR . . . . . 1.13 ' OG1' ' O ' ' A' ' 109' ' ' CYS . 16.3 p 123.61 4.23 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.575 1.172 . . . . 0.0 110.492 -179.929 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 111' ' ' ARG . . . . . 0.417 ' HG2' HH11 ' A' ' 111' ' ' ARG . 0.0 OUTLIER -77.51 129.48 35.75 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.479 1.112 . . . . 0.0 110.284 -179.984 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 112' ' ' ALA . . . . . 0.782 ' HB2' HG22 ' A' ' 105' ' ' VAL . . . -94.53 158.54 15.5 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.466 1.104 . . . . 0.0 109.287 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 86.9 m-85 -132.54 -95.26 0.33 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.515 1.135 . . . . 0.0 111.042 179.936 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 114' ' ' ALA . . . . . 0.572 ' O ' ' CD1' ' A' ' 104' ' ' PHE . . . -175.94 -60.62 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.444 1.09 . . . . 0.0 109.34 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 3.7 mtt180 -110.63 135.94 50.49 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.489 1.118 . . . . 0.0 110.308 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 116' ' ' GLN . . . . . 0.794 HE21 ' HB3' ' A' ' 120' ' ' LYS . 1.4 tt0 -44.76 -35.61 2.79 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 110.371 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -41.79 -51.89 4.09 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.549 1.155 . . . . 0.0 110.333 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 118' ' ' TYR . . . . . . . . . . . . . 47.2 m-85 -70.36 -38.85 74.86 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.445 1.091 . . . . 0.0 110.967 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 119' ' ' LEU . . . . . 0.714 ' O ' HD12 ' A' ' 119' ' ' LEU . 0.3 OUTLIER -64.44 -56.71 12.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.465 1.103 . . . . 0.0 109.318 179.96 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 120' ' ' LYS . . . . . 0.794 ' HB3' HE21 ' A' ' 116' ' ' GLN . 0.0 OUTLIER -52.13 -45.4 64.96 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.491 1.119 . . . . 0.0 109.401 179.95 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 121' ' ' ARG . . . . . 0.771 ' N ' ' HG3' ' A' ' 120' ' ' LYS . 4.0 tpt180 -66.25 -49.11 68.31 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.547 1.154 . . . . 0.0 110.342 179.953 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 122' ' ' HIS . . . . . . . . . . . . . 11.1 t60 -48.94 -25.84 2.16 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.415 1.072 . . . . 0.0 109.64 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 123' ' ' TYR . . . . . 0.646 ' CE1' HG21 ' A' ' 108' ' ' VAL . 0.2 OUTLIER -73.72 -5.18 39.03 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.501 1.126 . . . . 0.0 110.977 -180.0 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 124' ' ' ARG . . . . . 0.642 ' O ' ' OG1' ' A' ' 127' ' ' THR . 0.0 OUTLIER -66.56 -41.68 88.24 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.53 1.144 . . . . 0.0 110.325 179.986 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 34.3 p -67.64 -35.49 79.0 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.447 1.092 . . . . 0.0 109.98 179.946 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 126' ' ' HIS . . . . . 0.571 ' CG ' HG11 ' A' ' 108' ' ' VAL . 23.7 m-70 -64.43 -11.39 32.77 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.133 . . . . 0.0 109.59 -179.949 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 127' ' ' THR . . . . . 0.642 ' OG1' ' O ' ' A' ' 124' ' ' ARG . 68.4 p -107.73 -76.58 0.61 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.562 1.164 . . . . 0.0 110.403 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 128' ' ' ASN . . . . . 0.646 ' O ' ' C ' ' A' ' 129' ' ' GLU . 6.2 m120 -26.16 -61.62 0.08 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.414 1.071 . . . . 0.0 109.286 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 129' ' ' GLU . . . . . 0.646 ' C ' ' O ' ' A' ' 128' ' ' ASN . 3.4 tp10 -13.21 115.8 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.448 1.092 . . . . 0.0 110.245 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 130' ' ' LYS . . . . . 0.411 ' HD2' ' N ' ' A' ' 130' ' ' LYS . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.544 1.152 . . . . 0.0 109.265 -179.921 . . . . . . . . 2 2 . 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 1.452 -0.361 0 N-CA-C 110.336 -0.246 . . . . 0.0 110.336 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 66.0 p -116.97 -174.15 2.53 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.527 1.142 . . . . 0.0 110.078 179.959 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 104' ' ' PHE . . . . . 0.53 ' CE1' ' HB2' ' A' ' 116' ' ' GLN . 66.0 m-85 -120.72 87.04 2.68 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.445 1.091 . . . . 0.0 111.005 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 105' ' ' VAL . . . . . 0.563 ' HA ' ' HA ' ' A' ' 112' ' ' ALA . 3.4 t -99.16 142.25 15.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 109.284 179.966 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 106' ' ' CYS . . . . . 0.807 ' O ' ' N ' ' A' ' 110' ' ' THR . 41.3 t -86.55 103.46 15.08 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.495 1.122 . . . . 0.0 108.357 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 18.9 mm-40 -49.39 -14.85 0.11 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.516 1.135 . . . . 0.0 110.295 -179.938 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 108' ' ' VAL . . . . . 0.651 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 14.6 t -78.02 -73.77 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.436 1.085 . . . . 0.0 109.306 179.945 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 109' ' ' CYS . . . . . 0.779 ' O ' ' OG1' ' A' ' 110' ' ' THR . 21.9 p -85.4 -17.45 36.59 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.445 1.09 . . . . 0.0 108.339 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 110' ' ' THR . . . . . 0.807 ' N ' ' O ' ' A' ' 106' ' ' CYS . 6.7 p 77.42 13.5 1.93 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.457 1.098 . . . . 0.0 110.429 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 111' ' ' ARG . . . . . 0.544 ' HB2' ' SG ' ' A' ' 109' ' ' CYS . 27.1 mtt-85 -79.84 134.05 36.31 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.543 1.152 . . . . 0.0 110.385 179.93 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 112' ' ' ALA . . . . . 0.563 ' HA ' ' HA ' ' A' ' 105' ' ' VAL . . . -92.34 160.72 14.98 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.563 1.165 . . . . 0.0 109.229 -179.943 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 58.2 m-85 -141.29 177.2 8.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 111.029 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -83.72 -48.95 9.59 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 109.307 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 3.9 mtt180 -122.73 147.93 45.92 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.486 1.116 . . . . 0.0 110.295 -179.969 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 116' ' ' GLN . . . . . 0.53 ' HB2' ' CE1' ' A' ' 104' ' ' PHE . 5.8 tt0 -56.96 -36.78 70.69 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.48 1.113 . . . . 0.0 110.291 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 2.1 mm-40 -40.32 -57.18 1.81 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.519 1.137 . . . . 0.0 110.34 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 118' ' ' TYR . . . . . 0.402 ' O ' ' HB3' ' A' ' 122' ' ' HIS . 30.7 m-85 -60.63 -30.88 70.14 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.425 1.078 . . . . 0.0 110.959 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 119' ' ' LEU . . . . . 0.815 ' O ' HD12 ' A' ' 119' ' ' LEU . 0.3 OUTLIER -72.26 -54.86 8.34 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.536 1.147 . . . . 0.0 109.295 -179.961 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -53.67 -43.67 69.05 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.448 1.093 . . . . 0.0 109.356 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 121' ' ' ARG . . . . . 0.49 ' CD ' ' N ' ' A' ' 122' ' ' HIS . 0.0 OUTLIER -69.81 -52.19 27.26 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.579 1.174 . . . . 0.0 110.33 179.953 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 122' ' ' HIS . . . . . 0.49 ' N ' ' CD ' ' A' ' 121' ' ' ARG . 4.9 t60 -46.84 -30.53 2.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.432 1.083 . . . . 0.0 109.615 179.933 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 123' ' ' TYR . . . . . 0.451 ' CE1' ' CG2' ' A' ' 108' ' ' VAL . 0.1 OUTLIER -67.64 -34.36 76.81 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.422 1.076 . . . . 0.0 111.033 179.937 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 124' ' ' ARG . . . . . 0.466 ' N ' ' O ' ' A' ' 121' ' ' ARG . 45.2 ttp85 -57.29 -28.32 62.92 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.436 1.085 . . . . 0.0 110.348 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 80.9 p -69.09 -37.27 78.35 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 0.0 109.976 -179.962 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 126' ' ' HIS . . . . . 0.539 ' CG ' HG11 ' A' ' 108' ' ' VAL . 49.8 m-70 -63.55 -26.43 68.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.415 1.072 . . . . 0.0 109.62 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 127' ' ' THR . . . . . 0.416 ' OG1' ' O ' ' A' ' 124' ' ' ARG . 65.0 p -92.11 -73.2 0.56 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.496 1.123 . . . . 0.0 110.381 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 128' ' ' ASN . . . . . . . . . . . . . 8.0 p-10 -174.83 116.92 0.18 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.553 1.158 . . . . 0.0 109.296 179.958 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 129' ' ' GLU . . . . . 0.474 ' HG2' ' N ' ' A' ' 130' ' ' LYS . 0.0 OUTLIER -122.61 157.46 32.1 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.521 1.138 . . . . 0.0 110.295 179.999 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 130' ' ' LYS . . . . . 0.474 ' N ' ' HG2' ' A' ' 129' ' ' GLU . 1.7 mmtt . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.54 1.15 . . . . 0.0 109.246 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 2.5 tpt180 . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 110.289 -0.263 . . . . 0.0 110.289 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 103' ' ' SER . . . . . 0.482 ' C ' ' CD1' ' A' ' 104' ' ' PHE . 16.2 m -75.22 -174.47 2.35 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.459 1.1 . . . . 0.0 109.989 -179.92 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 104' ' ' PHE . . . . . 0.617 ' HB3' HD23 ' A' ' 119' ' ' LEU . 21.5 m-85 -142.93 106.32 4.59 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.542 1.151 . . . . 0.0 110.946 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 105' ' ' VAL . . . . . 0.616 ' CG1' ' O ' ' A' ' 110' ' ' THR . 7.0 t -98.81 142.36 14.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.431 0 O-C-N 124.551 1.157 . . . . 0.0 109.285 179.942 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 106' ' ' CYS . . . . . 0.687 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 41.6 t -70.97 119.23 14.8 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.463 1.102 . . . . 0.0 108.286 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 4.9 mm-40 -71.23 4.24 2.98 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.542 1.151 . . . . 0.0 110.304 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 108' ' ' VAL . . . . . 0.687 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 60.0 t -99.64 -64.7 1.41 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 109.271 179.96 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 109' ' ' CYS . . . . . 0.883 ' O ' ' HB ' ' A' ' 110' ' ' THR . 23.0 p -89.93 -66.51 0.92 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.472 1.108 . . . . 0.0 108.35 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 110' ' ' THR . . . . . 0.883 ' HB ' ' O ' ' A' ' 109' ' ' CYS . 9.7 t 136.98 -5.85 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.554 1.158 . . . . 0.0 110.4 179.925 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 111' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -63.7 116.9 6.14 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.569 1.168 . . . . 0.0 110.326 179.941 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 112' ' ' ALA . . . . . 0.479 ' HB2' HG22 ' A' ' 105' ' ' VAL . . . -85.02 147.68 26.56 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.578 1.174 . . . . 0.0 109.364 179.964 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . 0.553 ' O ' ' HB2' ' A' ' 114' ' ' ALA . 72.9 m-85 -122.05 -85.13 0.66 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.437 1.086 . . . . 0.0 111.032 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 114' ' ' ALA . . . . . 0.553 ' HB2' ' O ' ' A' ' 113' ' ' PHE . . . 172.04 -54.21 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.551 1.157 . . . . 0.0 109.285 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 12.8 mtt85 -113.62 134.49 54.69 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.452 1.095 . . . . 0.0 110.264 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 116' ' ' GLN . . . . . 0.569 ' HB2' ' CD2' ' A' ' 104' ' ' PHE . 9.5 tt0 -49.28 -24.03 1.64 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.515 1.135 . . . . 0.0 110.291 179.945 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 4.2 tp10 -52.7 -64.41 0.83 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.549 1.156 . . . . 0.0 110.284 -179.914 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 118' ' ' TYR . . . . . . . . . . . . . 30.2 m-85 -58.5 -36.47 73.83 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.614 1.196 . . . . 0.0 111.064 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 119' ' ' LEU . . . . . 0.996 ' O ' HD12 ' A' ' 119' ' ' LEU . 0.2 OUTLIER -67.83 -45.5 74.48 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.433 1.083 . . . . 0.0 109.252 179.974 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 120' ' ' LYS . . . . . 0.428 ' O ' ' HB2' ' A' ' 123' ' ' TYR . 0.0 OUTLIER -56.61 -49.83 73.78 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.42 1.075 . . . . 0.0 109.299 -179.938 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 121' ' ' ARG . . . . . 0.521 ' O ' ' HB3' ' A' ' 124' ' ' ARG . 1.8 mpt_? -61.63 -50.77 71.22 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.552 1.158 . . . . 0.0 110.302 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 122' ' ' HIS . . . . . . . . . . . . . 10.0 t60 -49.91 -34.85 21.69 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.41 1.069 . . . . 0.0 109.63 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 123' ' ' TYR . . . . . 0.428 ' HB2' ' O ' ' A' ' 120' ' ' LYS . 0.1 OUTLIER -60.47 -24.89 65.6 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.479 1.112 . . . . 0.0 110.978 179.968 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 124' ' ' ARG . . . . . 0.521 ' HB3' ' O ' ' A' ' 121' ' ' ARG . 37.8 ttt-85 -61.52 -35.76 78.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.606 1.191 . . . . 0.0 110.237 -179.948 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 89.4 p -67.06 -19.24 65.63 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.524 1.14 . . . . 0.0 110.068 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 126' ' ' HIS . . . . . 0.564 ' CG ' HG11 ' A' ' 108' ' ' VAL . 32.1 m-70 -84.31 10.77 9.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.5 1.125 . . . . 0.0 109.537 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 127' ' ' THR . . . . . 0.43 ' CG2' ' C ' ' A' ' 126' ' ' HIS . 7.4 p -148.81 92.22 1.96 Allowed 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.555 1.159 . . . . 0.0 110.415 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 128' ' ' ASN . . . . . 0.664 ' O ' ' C ' ' A' ' 129' ' ' GLU . 27.1 t-20 177.07 91.44 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.459 1.099 . . . . 0.0 109.284 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 129' ' ' GLU . . . . . 0.664 ' C ' ' O ' ' A' ' 128' ' ' ASN . 0.9 OUTLIER -9.37 114.95 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.506 1.129 . . . . 0.0 110.25 -179.981 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 130' ' ' LYS . . . . . . . . . . . . . 1.6 ttpt . . . . . 0 C--N 1.326 -0.417 0 O-C-N 124.48 1.112 . . . . 0.0 109.336 -179.994 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 102' ' ' ARG . . . . . 0.499 ' O ' ' CE1' ' A' ' 104' ' ' PHE . 1.2 mtt180 . . . . . 0 N--CA 1.452 -0.347 0 N-CA-C 110.301 -0.259 . . . . 0.0 110.301 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -48.06 173.89 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.515 1.134 . . . . 0.0 110.012 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 104' ' ' PHE . . . . . 0.625 ' CD1' ' O ' ' A' ' 114' ' ' ALA . 54.2 m-85 -142.6 117.03 9.64 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.569 1.168 . . . . 0.0 111.014 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 105' ' ' VAL . . . . . 0.78 HG22 ' HB2' ' A' ' 112' ' ' ALA . 39.8 t -118.11 139.33 45.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.472 1.108 . . . . 0.0 109.256 -179.947 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 106' ' ' CYS . . . . . 0.669 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 53.0 t -73.08 106.88 5.13 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.53 1.143 . . . . 0.0 108.303 179.961 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 26.2 mm-40 -60.19 -11.7 6.88 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.485 1.116 . . . . 0.0 110.247 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 108' ' ' VAL . . . . . 0.669 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 39.0 t -77.37 -64.56 0.87 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.516 1.135 . . . . 0.0 109.29 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 109' ' ' CYS . . . . . 0.835 ' O ' ' CB ' ' A' ' 110' ' ' THR . 19.7 p -90.52 -59.52 2.16 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.466 1.104 . . . . 0.0 108.359 179.94 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 110' ' ' THR . . . . . 0.835 ' CB ' ' O ' ' A' ' 109' ' ' CYS . 5.9 t 132.62 -3.21 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.504 1.127 . . . . 0.0 110.408 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 111' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.45 145.43 52.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.491 1.119 . . . . 0.0 110.257 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 112' ' ' ALA . . . . . 0.78 ' HB2' HG22 ' A' ' 105' ' ' VAL . . . -111.04 157.89 19.45 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.529 1.143 . . . . 0.0 109.312 179.959 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 96.7 m-85 -132.42 -96.27 0.32 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.541 1.151 . . . . 0.0 111.056 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 114' ' ' ALA . . . . . 0.625 ' O ' ' CD1' ' A' ' 104' ' ' PHE . . . -177.8 -58.15 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.545 1.153 . . . . 0.0 109.306 179.961 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 3.4 mtt180 -107.85 135.29 49.5 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.539 1.149 . . . . 0.0 110.242 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 116' ' ' GLN . . . . . 0.449 ' CG ' ' HG3' ' A' ' 120' ' ' LYS . 0.8 OUTLIER -48.86 -26.56 2.5 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.503 1.127 . . . . 0.0 110.273 -179.95 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 3.0 tp10 -50.46 -51.78 43.87 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 110.339 179.967 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 118' ' ' TYR . . . . . . . . . . . . . 47.8 m-85 -67.91 -40.12 83.46 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.508 1.13 . . . . 0.0 110.972 179.979 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 119' ' ' LEU . . . . . 0.703 ' O ' HD12 ' A' ' 119' ' ' LEU . 0.6 OUTLIER -65.58 -55.55 17.04 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 109.347 -179.986 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 120' ' ' LYS . . . . . 0.449 ' HG3' ' CG ' ' A' ' 116' ' ' GLN . 3.8 mtmt -52.07 -44.17 64.18 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.489 1.118 . . . . 0.0 109.324 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 121' ' ' ARG . . . . . 0.481 ' HD3' ' N ' ' A' ' 122' ' ' HIS . 0.0 OUTLIER -70.99 -45.77 63.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 110.356 179.933 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 122' ' ' HIS . . . . . 0.481 ' N ' ' HD3' ' A' ' 121' ' ' ARG . 6.9 t60 -51.56 -29.37 16.89 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.532 1.145 . . . . 0.0 109.611 179.951 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 123' ' ' TYR . . . . . 0.643 ' CE1' HG21 ' A' ' 108' ' ' VAL . 0.2 OUTLIER -66.35 -10.34 42.11 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.463 1.102 . . . . 0.0 111.025 -179.982 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 124' ' ' ARG . . . . . 0.42 ' O ' ' O ' ' A' ' 127' ' ' THR . 24.2 tpp180 -65.46 -44.37 87.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.448 1.093 . . . . 0.0 110.257 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 125' ' ' SER . . . . . 0.417 ' HA ' HD21 ' A' ' 128' ' ' ASN . 27.4 p -61.64 -22.09 64.96 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.473 1.108 . . . . 0.0 110.016 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 126' ' ' HIS . . . . . 0.692 ' C ' HG22 ' A' ' 127' ' ' THR . 35.6 m-70 -83.63 9.84 10.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.533 1.146 . . . . 0.0 109.613 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 127' ' ' THR . . . . . 0.692 HG22 ' C ' ' A' ' 126' ' ' HIS . 0.2 OUTLIER 173.98 112.5 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.473 1.108 . . . . 0.0 110.339 179.996 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 128' ' ' ASN . . . . . 0.417 HD21 ' HA ' ' A' ' 125' ' ' SER . 0.8 OUTLIER -134.9 -142.07 0.19 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.576 1.173 . . . . 0.0 109.268 179.989 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 129' ' ' GLU . . . . . 0.416 ' CD ' ' C ' ' A' ' 128' ' ' ASN . 10.6 mm-40 -125.09 58.36 1.27 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.536 1.147 . . . . 0.0 110.374 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 130' ' ' LYS . . . . . . . . . . . . . 10.9 ttpt . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.109 . . . . 0.0 109.34 179.97 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 10.1 tpp180 . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 110.288 -0.264 . . . . 0.0 110.288 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 5.5 p -179.86 177.42 0.68 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.521 1.138 . . . . 0.0 109.971 180.0 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 104' ' ' PHE . . . . . . . . . . . . . 96.1 m-85 -109.14 96.99 6.68 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.489 1.118 . . . . 0.0 111.016 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 105' ' ' VAL . . . . . 0.587 HG22 ' HB2' ' A' ' 112' ' ' ALA . 3.0 t -103.1 145.1 12.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.528 1.143 . . . . 0.0 109.338 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 106' ' ' CYS . . . . . 0.757 ' O ' ' N ' ' A' ' 110' ' ' THR . 47.2 t -81.69 103.86 11.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.146 . . . . 0.0 108.312 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 2.8 mp0 -54.12 -13.06 0.72 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.129 . . . . 0.0 110.266 -179.951 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 108' ' ' VAL . . . . . 0.688 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 22.9 t -78.08 -66.37 0.66 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.473 1.108 . . . . 0.0 109.307 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 109' ' ' CYS . . . . . 1.012 ' O ' ' OG1' ' A' ' 110' ' ' THR . 24.9 p -92.12 -32.55 15.09 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.457 1.098 . . . . 0.0 108.293 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 110' ' ' THR . . . . . 1.012 ' OG1' ' O ' ' A' ' 109' ' ' CYS . 29.8 p 90.06 30.16 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.117 . . . . 0.0 110.385 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 111' ' ' ARG . . . . . 0.404 ' HB2' ' SG ' ' A' ' 109' ' ' CYS . 23.6 mtp85 -97.67 120.25 37.72 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.484 1.115 . . . . 0.0 110.334 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 112' ' ' ALA . . . . . 0.587 ' HB2' HG22 ' A' ' 105' ' ' VAL . . . -81.65 145.84 30.36 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.482 1.114 . . . . 0.0 109.315 -179.955 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . 0.527 ' O ' ' HB2' ' A' ' 114' ' ' ALA . 73.1 m-85 -122.99 -88.27 0.62 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.572 1.17 . . . . 0.0 110.976 -179.952 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 114' ' ' ALA . . . . . 0.527 ' HB2' ' O ' ' A' ' 113' ' ' PHE . . . 174.34 -53.65 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.559 1.162 . . . . 0.0 109.31 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 115' ' ' ARG . . . . . 0.493 ' CB ' ' HG2' ' A' ' 117' ' ' GLU . 30.6 mtt-85 -111.44 137.29 49.43 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.129 . . . . 0.0 110.264 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 116' ' ' GLN . . . . . . . . . . . . . 8.9 tt0 -48.27 -23.89 1.03 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 110.316 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 117' ' ' GLU . . . . . 0.493 ' HG2' ' CB ' ' A' ' 115' ' ' ARG . 0.6 OUTLIER -59.24 -66.76 0.46 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.467 1.104 . . . . 0.0 110.262 -179.937 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 118' ' ' TYR . . . . . 0.409 ' HB3' ' CD1' ' A' ' 113' ' ' PHE . 29.5 m-85 -47.99 -35.1 10.31 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.538 1.149 . . . . 0.0 110.964 -179.972 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 119' ' ' LEU . . . . . 0.851 ' O ' HD12 ' A' ' 119' ' ' LEU . 0.2 OUTLIER -76.01 -54.89 6.18 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.342 179.998 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 120' ' ' LYS . . . . . 0.424 ' O ' ' HB2' ' A' ' 123' ' ' TYR . 0.1 OUTLIER -51.14 -52.06 47.54 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.43 1.081 . . . . 0.0 109.274 -179.944 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 121' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.6 -51.87 67.57 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.452 1.095 . . . . 0.0 110.347 179.941 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 122' ' ' HIS . . . . . 0.403 ' HB3' ' O ' ' A' ' 118' ' ' TYR . 6.6 t60 -50.17 -34.4 22.37 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.551 1.157 . . . . 0.0 109.568 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 123' ' ' TYR . . . . . 0.53 ' CE1' HG21 ' A' ' 108' ' ' VAL . 0.1 OUTLIER -61.57 -22.68 65.4 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.128 . . . . 0.0 110.996 179.982 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 124' ' ' ARG . . . . . 0.403 ' C ' ' CD ' ' A' ' 124' ' ' ARG . 0.0 OUTLIER -62.87 -33.89 76.21 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.429 1.081 . . . . 0.0 110.306 179.987 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 84.5 p -67.25 -23.47 65.7 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.578 1.174 . . . . 0.0 110.039 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 126' ' ' HIS . . . . . 0.56 ' CG ' HG11 ' A' ' 108' ' ' VAL . 39.0 m-70 -80.83 7.02 11.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.11 . . . . 0.0 109.607 -180.0 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 127' ' ' THR . . . . . . . . . . . . . 16.2 p -135.74 83.57 2.02 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.491 1.119 . . . . 0.0 110.457 179.957 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 128' ' ' ASN . . . . . . . . . . . . . 2.9 p-10 172.54 121.17 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 109.298 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 129' ' ' GLU . . . . . 0.495 ' CA ' ' OE1' ' A' ' 129' ' ' GLU . 2.9 tp10 -139.54 96.38 3.08 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 0.0 110.336 179.972 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 130' ' ' LYS . . . . . . . . . . . . . 5.4 pttp . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 109.264 -179.965 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 102' ' ' ARG . . . . . 0.469 ' CB ' HH11 ' A' ' 102' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 110.311 -0.255 . . . . 0.0 110.311 . . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 103' ' ' SER . . . . . 0.664 ' O ' ' C ' ' A' ' 104' ' ' PHE . 4.4 m -125.82 -9.0 6.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.493 1.121 . . . . 0.0 110.017 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 104' ' ' PHE . . . . . 0.664 ' C ' ' O ' ' A' ' 103' ' ' SER . 76.2 m-85 -4.66 118.65 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.439 1.087 . . . . 0.0 110.991 179.962 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 105' ' ' VAL . . . . . 0.663 ' CG1' ' O ' ' A' ' 110' ' ' THR . 4.3 t -107.48 133.02 53.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.428 1.08 . . . . 0.0 109.24 -179.936 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 106' ' ' CYS . . . . . 0.504 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 41.0 t -65.53 127.24 31.04 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.532 1.145 . . . . 0.0 108.342 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 28.0 mm-40 -77.86 20.18 0.37 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 110.266 -179.956 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 108' ' ' VAL . . . . . 0.617 HG11 ' CG ' ' A' ' 126' ' ' HIS . 35.3 t -118.37 -67.66 1.14 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.542 0 O-C-N 124.504 1.127 . . . . 0.0 109.333 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 109' ' ' CYS . . . . . 0.79 ' C ' HG23 ' A' ' 110' ' ' THR . 20.3 p -87.97 -16.15 34.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.139 . . . . 0.0 108.28 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 110' ' ' THR . . . . . 0.79 HG23 ' C ' ' A' ' 109' ' ' CYS . 2.4 p 77.86 8.79 2.44 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.45 1.093 . . . . 0.0 110.404 179.97 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 111' ' ' ARG . . . . . 0.538 ' HB2' ' SG ' ' A' ' 109' ' ' CYS . 0.0 OUTLIER -76.44 153.02 35.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.457 1.098 . . . . 0.0 110.286 179.989 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 112' ' ' ALA . . . . . 0.491 ' HB1' ' O ' ' A' ' 103' ' ' SER . . . -113.98 153.59 29.07 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.452 1.095 . . . . 0.0 109.323 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 93.9 m-85 -132.69 -96.69 0.31 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.392 1.058 . . . . 0.0 111.036 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 114' ' ' ALA . . . . . 0.426 ' HA ' ' O ' ' A' ' 102' ' ' ARG . . . -175.77 -56.73 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.51 1.131 . . . . 0.0 109.314 179.962 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 115' ' ' ARG . . . . . 0.417 ' CG ' HH11 ' A' ' 115' ' ' ARG . 3.4 mtt85 -113.31 158.5 20.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.131 . . . . 0.0 110.294 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 116' ' ' GLN . . . . . 0.464 ' O ' ' N ' ' A' ' 120' ' ' LYS . 4.9 tp60 -62.76 -34.89 78.16 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 0.0 110.328 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 -45.1 -51.81 9.82 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.54 1.15 . . . . 0.0 110.272 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 118' ' ' TYR . . . . . . . . . . . . . 50.6 m-85 -70.11 -41.16 74.36 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.404 1.065 . . . . 0.0 111.006 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 119' ' ' LEU . . . . . 0.767 ' O ' HD12 ' A' ' 119' ' ' LEU . 0.3 OUTLIER -63.33 -56.92 12.45 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.444 1.09 . . . . 0.0 109.275 -179.986 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 120' ' ' LYS . . . . . 0.748 ' O ' ' HB2' ' A' ' 123' ' ' TYR . 0.3 OUTLIER -52.07 -64.82 0.69 Allowed 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.56 1.162 . . . . 0.0 109.319 -179.991 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 121' ' ' ARG . . . . . 0.406 ' O ' ' CB ' ' A' ' 124' ' ' ARG . 10.2 tpt180 -48.11 -46.12 33.67 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.494 1.121 . . . . 0.0 110.314 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 122' ' ' HIS . . . . . 0.484 ' CE1' ' SG ' ' A' ' 109' ' ' CYS . 10.0 t60 -50.11 -35.85 27.33 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.464 1.103 . . . . 0.0 109.565 -179.968 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 123' ' ' TYR . . . . . 0.748 ' HB2' ' O ' ' A' ' 120' ' ' LYS . 0.2 OUTLIER -64.66 -15.24 61.02 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.465 1.103 . . . . 0.0 110.998 179.971 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 124' ' ' ARG . . . . . 0.413 ' NH1' ' HG3' ' A' ' 124' ' ' ARG . 0.0 OUTLIER -59.76 -30.92 69.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.426 1.079 . . . . 0.0 110.248 -179.933 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 99.7 p -78.7 -23.33 45.64 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.489 1.118 . . . . 0.0 110.012 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 126' ' ' HIS . . . . . 0.617 ' CG ' HG11 ' A' ' 108' ' ' VAL . 19.2 m-70 -77.72 3.09 14.9 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.442 1.089 . . . . 0.0 109.593 -179.956 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 127' ' ' THR . . . . . 0.403 HG23 ' O ' ' A' ' 123' ' ' TYR . 70.2 p -124.96 80.27 1.86 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.488 1.118 . . . . 0.0 110.374 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 128' ' ' ASN . . . . . . . . . . . . . 1.4 m120 170.43 -83.81 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.467 1.104 . . . . 0.0 109.229 179.959 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 129' ' ' GLU . . . . . . . . . . . . . 1.6 pm0 -147.52 165.71 29.49 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.537 1.148 . . . . 0.0 110.313 -179.963 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 130' ' ' LYS . . . . . . . . . . . . . 9.9 mtmt . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.47 1.106 . . . . 0.0 109.278 179.96 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.357 0 N-CA-C 110.306 -0.257 . . . . 0.0 110.306 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 103' ' ' SER . . . . . 0.652 ' O ' ' C ' ' A' ' 104' ' ' PHE . 6.0 m -150.03 137.24 19.62 Favored 'General case' 0 C--N 1.323 -0.551 0 O-C-N 124.521 1.138 . . . . 0.0 110.023 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 104' ' ' PHE . . . . . 0.652 ' C ' ' O ' ' A' ' 103' ' ' SER . 42.2 m-85 -6.66 99.17 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 0.0 110.989 179.949 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 105' ' ' VAL . . . . . 0.732 HG13 ' N ' ' A' ' 112' ' ' ALA . 2.6 t -112.4 147.54 16.09 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.392 1.057 . . . . 0.0 109.28 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 106' ' ' CYS . . . . . 0.661 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 48.2 t -79.73 95.82 6.08 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.15 . . . . 0.0 108.306 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 1.5 pt-20 -53.26 -13.16 0.48 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 0.0 110.367 179.955 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 108' ' ' VAL . . . . . 0.661 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 33.0 t -76.03 -69.64 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.509 1.13 . . . . 0.0 109.334 179.946 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 109' ' ' CYS . . . . . 0.467 ' O ' ' C ' ' A' ' 110' ' ' THR . 12.8 p -105.2 25.87 10.06 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.468 1.105 . . . . 0.0 108.273 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 110' ' ' THR . . . . . 0.652 ' N ' ' O ' ' A' ' 106' ' ' CYS . 36.8 p 32.89 78.86 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.448 1.093 . . . . 0.0 110.454 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 111' ' ' ARG . . . . . 0.506 ' C ' HG13 ' A' ' 105' ' ' VAL . 3.4 mtt85 -138.31 113.78 9.6 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 0.0 110.281 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 112' ' ' ALA . . . . . 0.732 ' N ' HG13 ' A' ' 105' ' ' VAL . . . -75.67 153.11 37.39 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.595 1.184 . . . . 0.0 109.275 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 44.7 m-85 -137.71 178.49 7.07 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.462 1.101 . . . . 0.0 110.958 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -85.52 -43.34 13.62 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 109.254 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 115' ' ' ARG . . . . . 0.626 HH11 ' HE2' ' A' ' 118' ' ' TYR . 27.7 mtt180 -129.46 153.91 47.49 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.473 1.108 . . . . 0.0 110.353 -179.932 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 116' ' ' GLN . . . . . . . . . . . . . 11.7 tt0 -63.08 -30.83 71.91 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.6 1.188 . . . . 0.0 110.302 -180.0 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 117' ' ' GLU . . . . . 0.458 ' OE1' ' CA ' ' A' ' 117' ' ' GLU . 0.2 OUTLIER -50.58 -59.59 3.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.56 1.162 . . . . 0.0 110.321 -179.983 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 118' ' ' TYR . . . . . 0.626 ' HE2' HH11 ' A' ' 115' ' ' ARG . 28.9 m-85 -55.63 -28.93 58.06 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.547 1.154 . . . . 0.0 111.063 179.942 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 119' ' ' LEU . . . . . 0.757 ' O ' HD12 ' A' ' 119' ' ' LEU . 0.3 OUTLIER -78.51 -57.36 3.81 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 0.0 109.299 179.991 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 7.4 ttmt -48.5 -43.85 35.41 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 0.0 109.36 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 121' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.35 -53.0 27.03 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.445 1.09 . . . . 0.0 110.289 179.963 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 122' ' ' HIS . . . . . . . . . . . . . 9.3 t60 -50.61 -34.07 24.61 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.129 . . . . 0.0 109.622 -179.961 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 123' ' ' TYR . . . . . 0.58 ' CE1' ' CG2' ' A' ' 108' ' ' VAL . 0.1 OUTLIER -60.73 -26.14 66.97 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 0.0 111.016 179.913 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.74 -30.98 71.34 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.129 . . . . 0.0 110.322 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 86.2 p -68.31 -18.91 64.63 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.468 1.105 . . . . 0.0 109.958 -179.918 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 126' ' ' HIS . . . . . 0.594 ' CG ' HG11 ' A' ' 108' ' ' VAL . 39.7 m-70 -83.93 8.48 14.95 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.449 1.093 . . . . 0.0 109.563 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 127' ' ' THR . . . . . . . . . . . . . 17.2 p -136.22 81.44 1.88 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.488 1.118 . . . . 0.0 110.399 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 128' ' ' ASN . . . . . 0.424 ' O ' ' OE2' ' A' ' 129' ' ' GLU . 2.7 t-20 -177.96 98.95 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.517 1.136 . . . . 0.0 109.325 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 129' ' ' GLU . . . . . 0.424 ' OE2' ' O ' ' A' ' 128' ' ' ASN . 54.0 mm-40 -140.87 171.3 14.28 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.589 1.18 . . . . 0.0 110.323 179.953 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 130' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.442 1.089 . . . . 0.0 109.255 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 stop_ save_