data_1are_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 1are _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 . . . . . 0.848 ' CD1' ' HG2' ' A' ' 116' ' ' GLN . 22.7 m-85 . . . . . 0 N--CA 1.454 -0.26 0 CA-C-O 120.479 0.181 . . . . 0.0 111.021 . . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 105' ' ' VAL . . . . . 0.563 HG11 ' N ' ' A' ' 106' ' ' CYS . 41.4 t -111.4 148.12 14.89 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.495 1.122 . . . . 0.0 109.275 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 106' ' ' CYS . . . . . 0.684 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 50.8 t -86.41 111.75 20.81 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.608 1.193 . . . . 0.0 108.276 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 13.0 mm-40 -64.5 -25.28 67.92 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.462 1.102 . . . . 0.0 110.278 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 108' ' ' VAL . . . . . 0.766 HG12 ' CG ' ' A' ' 126' ' ' HIS . 24.5 t -63.85 -64.07 0.75 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.508 1.13 . . . . 0.0 109.305 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 109' ' ' CYS . . . . . 0.881 ' O ' ' HB ' ' A' ' 110' ' ' THR . 16.8 p -103.73 -53.81 2.7 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 108.358 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 110' ' ' THR . . . . . 0.881 ' HB ' ' O ' ' A' ' 109' ' ' CYS . 10.8 t 135.55 -9.66 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.557 1.161 . . . . 0.0 110.393 179.928 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 111' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -45.99 119.55 2.31 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.515 1.134 . . . . 0.0 110.291 -179.958 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 112' ' ' ALA . . . . . . . . . . . . . . . -94.26 148.37 22.27 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.36 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . 0.484 ' O ' ' HB2' ' A' ' 104' ' ' PHE . 96.1 m-85 -137.6 140.53 41.01 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.421 1.076 . . . . 0.0 111.006 -179.958 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -72.27 -35.07 68.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 109.342 179.963 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 115' ' ' ARG . . . . . 0.56 ' O ' ' HB2' ' A' ' 118' ' ' ALA . 2.0 mmm-85 -105.77 120.52 41.91 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.533 1.145 . . . . 0.0 110.282 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 116' ' ' GLN . . . . . 0.848 ' HG2' ' CD1' ' A' ' 104' ' ' PHE . 0.8 OUTLIER -45.99 -51.22 13.88 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.47 1.106 . . . . 0.0 110.244 179.979 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 2.0 tt0 -49.99 -35.16 23.45 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.146 . . . . 0.0 110.327 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 118' ' ' ALA . . . . . 0.56 ' HB2' ' O ' ' A' ' 115' ' ' ARG . . . -65.22 -27.07 68.41 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.46 1.1 . . . . 0.0 109.297 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 119' ' ' LEU . . . . . 0.568 ' O ' ' N ' ' A' ' 122' ' ' HIS . 7.1 tp -78.91 -64.75 1.11 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.532 1.145 . . . . 0.0 109.298 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.37 -49.07 3.81 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 109.287 -179.956 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 121' ' ' ARG . . . . . . . . . . . . . 30.7 ttp180 -60.22 -32.62 71.29 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.519 1.137 . . . . 0.0 110.302 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 122' ' ' HIS . . . . . 0.568 ' N ' ' O ' ' A' ' 119' ' ' LEU . 41.0 t60 -69.12 -53.06 22.18 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.434 1.084 . . . . 0.0 109.587 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 123' ' ' TYR . . . . . 0.606 ' CE1' HG21 ' A' ' 108' ' ' VAL . 0.2 OUTLIER -47.96 -25.19 1.27 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.437 1.086 . . . . 0.0 111.01 -179.958 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.74 -27.66 69.05 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.502 1.126 . . . . 0.0 110.288 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 88.0 p -72.88 -22.36 60.78 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.51 1.131 . . . . 0.0 109.954 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 126' ' ' HIS . . . . . 0.766 ' CG ' HG12 ' A' ' 108' ' ' VAL . 58.7 m-70 . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 0.0 109.62 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 104' ' ' PHE . . . . . 0.783 ' CD1' ' HG3' ' A' ' 116' ' ' GLN . 8.6 m-85 . . . . . 0 N--CA 1.453 -0.323 0 CA-C-O 120.56 0.219 . . . . 0.0 110.995 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 105' ' ' VAL . . . . . . . . . . . . . 40.5 t -121.18 149.69 24.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.423 1.077 . . . . 0.0 109.298 -179.97 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 106' ' ' CYS . . . . . 0.788 ' O ' ' N ' ' A' ' 110' ' ' THR . 50.7 t -95.54 94.43 7.77 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.433 1.083 . . . . 0.0 108.288 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 28.4 mp0 -50.07 -30.61 11.26 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.472 1.107 . . . . 0.0 110.3 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 108' ' ' VAL . . . . . 0.735 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 38.2 t -55.07 -65.56 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.555 1.159 . . . . 0.0 109.373 179.941 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 109' ' ' CYS . . . . . 0.836 ' O ' ' CB ' ' A' ' 110' ' ' THR . 15.4 p -102.44 -44.51 5.35 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.443 1.089 . . . . 0.0 108.279 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 110' ' ' THR . . . . . 0.836 ' CB ' ' O ' ' A' ' 109' ' ' CYS . 14.2 t 119.54 12.79 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 0.0 110.444 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 111' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -66.72 119.14 11.29 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.474 1.109 . . . . 0.0 110.334 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 112' ' ' ALA . . . . . . . . . . . . . . . -92.22 143.66 26.2 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.518 1.136 . . . . 0.0 109.303 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 86.2 m-85 -133.35 157.91 44.31 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.111 . . . . 0.0 111.002 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -86.45 -40.71 15.07 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.563 1.164 . . . . 0.0 109.284 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 14.7 mmt180 -103.41 123.81 47.54 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.5 1.125 . . . . 0.0 110.283 179.972 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 116' ' ' GLN . . . . . 0.783 ' HG3' ' CD1' ' A' ' 104' ' ' PHE . 5.7 mp0 -43.02 -56.36 3.36 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.509 1.13 . . . . 0.0 110.281 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 117' ' ' GLU . . . . . 0.454 ' O ' ' HB2' ' A' ' 121' ' ' ARG . 1.0 OUTLIER -42.99 -43.61 4.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.428 1.08 . . . . 0.0 110.218 -179.944 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -54.71 -36.23 64.5 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.545 1.153 . . . . 0.0 109.334 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 119' ' ' LEU . . . . . 0.51 ' N ' ' O ' ' A' ' 116' ' ' GLN . 4.9 tp -72.06 -64.85 0.86 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.444 1.09 . . . . 0.0 109.257 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -43.27 -55.02 4.23 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.51 1.131 . . . . 0.0 109.306 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 121' ' ' ARG . . . . . 0.454 ' HB2' ' O ' ' A' ' 117' ' ' GLU . 4.2 mtt-85 -54.94 -33.91 62.69 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.481 1.113 . . . . 0.0 110.354 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 122' ' ' HIS . . . . . 0.476 ' HB3' ' O ' ' A' ' 119' ' ' LEU . 41.8 t60 -69.68 -53.51 18.26 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.546 1.153 . . . . 0.0 109.6 179.953 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 123' ' ' TYR . . . . . 0.552 ' CE1' HG22 ' A' ' 108' ' ' VAL . 0.1 OUTLIER -47.7 -30.04 3.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.461 1.101 . . . . 0.0 111.036 179.92 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 124' ' ' ARG . . . . . 0.549 ' HG2' ' O ' ' A' ' 124' ' ' ARG . 0.1 OUTLIER -62.7 -23.01 66.93 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.548 1.155 . . . . 0.0 110.335 179.976 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 125' ' ' SER . . . . . 0.491 ' N ' ' HD2' ' A' ' 124' ' ' ARG . 97.3 p -74.5 -29.66 61.51 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.488 1.118 . . . . 0.0 109.996 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 126' ' ' HIS . . . . . 0.675 ' CE1' HG11 ' A' ' 108' ' ' VAL . 70.1 m-70 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.522 1.139 . . . . 0.0 109.647 179.922 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 104' ' ' PHE . . . . . 0.617 ' CE1' ' HG3' ' A' ' 116' ' ' GLN . 35.3 m-85 . . . . . 0 N--CA 1.453 -0.299 0 CA-C-O 120.522 0.201 . . . . 0.0 110.978 . . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 105' ' ' VAL . . . . . 0.402 HG11 ' N ' ' A' ' 106' ' ' CYS . 94.1 t -134.96 150.0 29.6 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 0.0 109.265 179.959 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 106' ' ' CYS . . . . . 0.72 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 51.0 t -90.15 121.2 31.98 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.45 1.094 . . . . 0.0 108.277 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -72.98 -7.24 50.23 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.509 1.131 . . . . 0.0 110.321 179.954 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 108' ' ' VAL . . . . . 0.72 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 24.4 t -85.77 -69.14 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 0.0 109.31 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 109' ' ' CYS . . . . . 0.888 ' O ' ' CG2' ' A' ' 110' ' ' THR . 31.6 p -92.03 -58.34 2.43 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.476 1.11 . . . . 0.0 108.338 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 110' ' ' THR . . . . . 0.888 ' CG2' ' O ' ' A' ' 109' ' ' CYS . 4.8 t 128.86 20.83 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.548 1.155 . . . . 0.0 110.429 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 111' ' ' ARG . . . . . 0.423 ' HG3' ' SG ' ' A' ' 109' ' ' CYS . 0.7 OUTLIER -76.14 127.86 33.78 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.554 1.159 . . . . 0.0 110.328 -179.996 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 112' ' ' ALA . . . . . 0.492 ' HA ' ' O ' ' A' ' 104' ' ' PHE . . . -98.29 146.15 25.95 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.136 . . . . 0.0 109.383 179.945 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 90.5 m-85 -136.36 171.19 14.85 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.45 1.094 . . . . 0.0 110.975 -179.955 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 114' ' ' ALA . . . . . 0.4 ' HB1' ' NH1' ' A' ' 115' ' ' ARG . . . -94.19 -39.18 10.69 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.482 1.114 . . . . 0.0 109.306 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 115' ' ' ARG . . . . . 0.4 ' NH1' ' HB1' ' A' ' 114' ' ' ALA . 8.7 mmp_? -107.12 124.85 50.28 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.47 1.106 . . . . 0.0 110.263 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 116' ' ' GLN . . . . . 0.617 ' HG3' ' CE1' ' A' ' 104' ' ' PHE . 0.0 OUTLIER -50.14 -33.59 19.42 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 0.0 110.24 -179.993 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 2.2 tt0 -60.94 -41.89 97.14 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.489 1.118 . . . . 0.0 110.258 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -59.77 -26.83 66.02 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.116 . . . . 0.0 109.286 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 119' ' ' LEU . . . . . 0.448 ' O ' ' C ' ' A' ' 120' ' ' LYS . 9.3 tp -76.49 -67.41 0.7 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.61 1.194 . . . . 0.0 109.314 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 120' ' ' LYS . . . . . 0.448 ' C ' ' O ' ' A' ' 119' ' ' LEU . 17.3 tttt -36.35 -56.45 0.78 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.553 1.158 . . . . 0.0 109.299 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 121' ' ' ARG . . . . . 0.414 ' HD2' ' NH1' ' A' ' 124' ' ' ARG . 0.0 OUTLIER -50.68 -49.18 57.9 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.462 1.101 . . . . 0.0 110.295 -179.97 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 122' ' ' HIS . . . . . 0.448 ' N ' ' O ' ' A' ' 119' ' ' LEU . 17.0 t60 -54.28 -48.1 71.6 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.497 1.123 . . . . 0.0 109.618 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 123' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -51.63 -44.38 62.93 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.512 1.132 . . . . 0.0 110.968 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 124' ' ' ARG . . . . . 0.414 ' NH1' ' HD2' ' A' ' 121' ' ' ARG . 0.2 OUTLIER -48.38 -24.22 1.17 Allowed 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.585 1.178 . . . . 0.0 110.316 -179.994 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 125' ' ' SER . . . . . 0.439 ' OG ' ' O ' ' A' ' 122' ' ' HIS . 53.1 p -69.74 -44.4 70.33 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 109.996 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 126' ' ' HIS . . . . . 0.707 ' CG ' HG11 ' A' ' 108' ' ' VAL . 61.5 m-70 . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.534 1.146 . . . . 0.0 109.592 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 104' ' ' PHE . . . . . 0.729 ' CD1' ' HG3' ' A' ' 116' ' ' GLN . 74.5 m-85 . . . . . 0 N--CA 1.454 -0.272 0 CA-C-O 120.46 0.171 . . . . 0.0 111.002 . . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 105' ' ' VAL . . . . . . . . . . . . . 69.6 t -105.43 150.68 7.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.536 0 O-C-N 124.516 1.135 . . . . 0.0 109.255 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 106' ' ' CYS . . . . . 0.667 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 48.5 t -90.04 132.48 35.36 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.118 . . . . 0.0 108.256 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 22.5 mm-40 -82.86 -5.53 59.04 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.465 1.103 . . . . 0.0 110.27 -179.938 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 108' ' ' VAL . . . . . 0.742 HG12 ' CG ' ' A' ' 126' ' ' HIS . 20.2 t -88.7 -66.28 0.86 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.451 1.094 . . . . 0.0 109.372 179.958 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 109' ' ' CYS . . . . . 0.869 ' O ' ' CG2' ' A' ' 110' ' ' THR . 31.8 p -95.47 -58.84 2.02 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.558 1.161 . . . . 0.0 108.25 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 110' ' ' THR . . . . . 0.869 ' CG2' ' O ' ' A' ' 109' ' ' CYS . 3.8 t 131.33 16.2 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 110.424 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 111' ' ' ARG . . . . . 0.432 ' HG3' ' SG ' ' A' ' 109' ' ' CYS . 0.8 OUTLIER -71.22 128.45 35.96 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.459 1.1 . . . . 0.0 110.288 -179.925 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 112' ' ' ALA . . . . . 0.416 ' HA ' ' O ' ' A' ' 104' ' ' PHE . . . -95.74 150.81 19.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.542 1.151 . . . . 0.0 109.282 -179.942 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 97.2 m-85 -142.15 166.39 24.83 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.457 1.098 . . . . 0.0 111.0 -179.936 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 114' ' ' ALA . . . . . 0.403 ' O ' ' CE2' ' A' ' 104' ' ' PHE . . . -93.07 -36.09 12.88 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.52 1.138 . . . . 0.0 109.321 179.967 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -108.72 134.1 51.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 110.284 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 116' ' ' GLN . . . . . 0.729 ' HG3' ' CD1' ' A' ' 104' ' ' PHE . 0.7 OUTLIER -56.85 -37.03 70.73 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.464 1.102 . . . . 0.0 110.308 -179.987 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 2.6 tt0 -60.05 -39.36 85.69 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 1.118 . . . . 0.0 110.296 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -60.59 -25.54 66.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.425 1.078 . . . . 0.0 109.274 -179.929 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 119' ' ' LEU . . . . . 0.484 ' O ' ' N ' ' A' ' 122' ' ' HIS . 13.3 tp -81.8 -68.71 0.67 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.358 1.036 . . . . 0.0 109.257 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 120' ' ' LYS . . . . . 0.465 ' C ' ' O ' ' A' ' 119' ' ' LEU . 0.0 OUTLIER -34.61 -54.01 0.54 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.55 1.157 . . . . 0.0 109.368 179.973 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 121' ' ' ARG . . . . . . . . . . . . . 8.9 tpp180 -54.96 -50.36 69.12 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.527 1.142 . . . . 0.0 110.318 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 122' ' ' HIS . . . . . 0.484 ' N ' ' O ' ' A' ' 119' ' ' LEU . 18.1 t60 -50.95 -48.51 60.9 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.543 1.152 . . . . 0.0 109.604 179.961 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 123' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -49.75 -42.32 46.04 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.544 1.153 . . . . 0.0 110.966 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -51.68 -28.56 15.1 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.411 1.069 . . . . 0.0 110.25 -179.946 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 125' ' ' SER . . . . . 0.452 ' OG ' ' O ' ' A' ' 122' ' ' HIS . 53.1 p -69.28 -27.19 65.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.54 1.15 . . . . 0.0 109.967 -179.947 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 126' ' ' HIS . . . . . 0.742 ' CG ' HG12 ' A' ' 108' ' ' VAL . 39.5 m-70 . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.134 . . . . 0.0 109.595 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 104' ' ' PHE . . . . . 0.669 ' CD1' ' HG2' ' A' ' 116' ' ' GLN . 16.9 m-85 . . . . . 0 N--CA 1.453 -0.325 0 CA-C-O 120.493 0.187 . . . . 0.0 110.974 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 105' ' ' VAL . . . . . . . . . . . . . 55.3 t -114.15 149.59 16.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.516 1.135 . . . . 0.0 109.35 179.937 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 106' ' ' CYS . . . . . 0.736 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 50.3 t -88.09 103.26 15.57 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 108.319 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 6.5 mm-40 -57.92 -23.75 54.8 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.118 . . . . 0.0 110.319 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 108' ' ' VAL . . . . . 0.736 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 27.4 t -65.56 -67.1 0.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.423 1.077 . . . . 0.0 109.297 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 109' ' ' CYS . . . . . 0.841 ' O ' ' CB ' ' A' ' 110' ' ' THR . 15.7 p -99.5 -51.25 3.83 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.486 1.116 . . . . 0.0 108.349 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 110' ' ' THR . . . . . 0.841 ' CB ' ' O ' ' A' ' 109' ' ' CYS . 5.0 t 130.51 0.73 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.468 1.105 . . . . 0.0 110.378 179.943 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 111' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -56.83 120.99 8.82 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.578 1.174 . . . . 0.0 110.273 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 112' ' ' ALA . . . . . . . . . . . . . . . -94.23 148.08 22.55 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.49 1.119 . . . . 0.0 109.311 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 96.4 m-85 -137.14 150.54 48.02 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.547 1.154 . . . . 0.0 110.991 179.947 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -80.23 -37.2 33.52 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.447 1.092 . . . . 0.0 109.321 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 9.3 mmm-85 -105.79 120.51 41.91 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 110.28 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 116' ' ' GLN . . . . . 0.669 ' HG2' ' CD1' ' A' ' 104' ' ' PHE . 4.2 mt-30 -44.67 -49.99 10.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 0.0 110.298 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -48.17 -40.95 25.61 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.129 . . . . 0.0 110.267 -179.945 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -61.17 -30.15 70.23 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 109.321 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 119' ' ' LEU . . . . . 0.445 ' N ' ' O ' ' A' ' 116' ' ' GLN . 5.9 tp -76.95 -63.88 1.26 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.431 1.082 . . . . 0.0 109.24 -179.959 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 13.0 ttpp -41.28 -53.29 3.27 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.566 1.166 . . . . 0.0 109.338 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 121' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -57.31 -40.87 78.76 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.509 1.131 . . . . 0.0 110.315 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 122' ' ' HIS . . . . . 0.452 ' O ' ' OG ' ' A' ' 125' ' ' SER . 25.8 t60 -61.84 -52.13 65.42 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.473 1.108 . . . . 0.0 109.592 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 123' ' ' TYR . . . . . 0.636 ' CE1' HG21 ' A' ' 108' ' ' VAL . 0.1 OUTLIER -47.84 -44.97 29.49 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.515 1.135 . . . . 0.0 111.024 179.973 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -44.7 -48.15 10.66 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.546 1.154 . . . . 0.0 110.339 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 125' ' ' SER . . . . . 0.452 ' OG ' ' O ' ' A' ' 122' ' ' HIS . 83.6 p -48.09 -46.25 33.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.548 1.155 . . . . 0.0 109.966 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 126' ' ' HIS . . . . . 0.671 ' CE1' HG12 ' A' ' 108' ' ' VAL . 58.3 m-70 . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.502 1.126 . . . . 0.0 109.57 -179.951 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 104' ' ' PHE . . . . . 0.65 ' CE1' ' HG3' ' A' ' 116' ' ' GLN . 16.1 m-85 . . . . . 0 N--CA 1.454 -0.258 0 CA-C-O 120.527 0.204 . . . . 0.0 110.975 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 105' ' ' VAL . . . . . 0.569 HG13 ' N ' ' A' ' 106' ' ' CYS . 81.8 t -122.01 147.91 25.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.451 1.095 . . . . 0.0 109.317 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 106' ' ' CYS . . . . . 0.711 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 53.9 t -86.76 101.01 12.91 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 0.0 108.326 179.965 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 31.6 mm-40 -56.31 -24.85 46.18 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.487 1.117 . . . . 0.0 110.332 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 108' ' ' VAL . . . . . 0.711 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 24.2 t -64.46 -65.94 0.51 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.454 1.096 . . . . 0.0 109.309 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 109' ' ' CYS . . . . . 0.83 ' O ' ' CB ' ' A' ' 110' ' ' THR . 15.0 p -100.91 -51.21 3.61 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.551 1.157 . . . . 0.0 108.243 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 110' ' ' THR . . . . . 0.83 ' CB ' ' O ' ' A' ' 109' ' ' CYS . 3.9 t 132.54 -7.21 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.504 1.127 . . . . 0.0 110.374 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 111' ' ' ARG . . . . . 0.404 ' HB2' ' SG ' ' A' ' 109' ' ' CYS . 0.1 OUTLIER -48.79 122.15 5.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.508 1.13 . . . . 0.0 110.307 -179.973 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 112' ' ' ALA . . . . . . . . . . . . . . . -97.05 146.25 25.19 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.563 1.164 . . . . 0.0 109.314 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 96.6 m-85 -135.31 150.93 50.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.102 . . . . 0.0 111.043 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -80.74 -37.17 30.98 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.534 1.146 . . . . 0.0 109.308 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -104.5 123.23 47.12 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.535 1.147 . . . . 0.0 110.302 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 116' ' ' GLN . . . . . 0.65 ' HG3' ' CE1' ' A' ' 104' ' ' PHE . 5.6 mt-30 -46.57 -51.11 16.31 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.471 1.107 . . . . 0.0 110.299 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 1.7 tt0 -49.11 -38.86 26.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 0.0 110.302 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -62.35 -30.38 71.14 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 109.248 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 119' ' ' LEU . . . . . 0.448 ' O ' ' HB3' ' A' ' 122' ' ' HIS . 5.6 tp -76.47 -63.42 1.34 Allowed 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.569 1.168 . . . . 0.0 109.294 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 1.3 tptm -42.03 -58.35 2.12 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.452 1.095 . . . . 0.0 109.319 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 121' ' ' ARG . . . . . 0.402 ' O ' ' HB3' ' A' ' 124' ' ' ARG . 0.0 OUTLIER -51.18 -40.42 58.6 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.5 1.125 . . . . 0.0 110.304 179.95 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 122' ' ' HIS . . . . . 0.457 ' O ' ' OG ' ' A' ' 125' ' ' SER . 25.6 t60 -63.39 -53.13 57.32 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.459 1.1 . . . . 0.0 109.564 -179.956 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 123' ' ' TYR . . . . . 0.597 ' CE1' HG22 ' A' ' 108' ' ' VAL . 0.1 OUTLIER -47.25 -43.66 22.22 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.138 . . . . 0.0 111.012 -179.979 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 124' ' ' ARG . . . . . 0.402 ' HB3' ' O ' ' A' ' 121' ' ' ARG . 0.4 OUTLIER -45.69 -47.05 15.15 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 0.0 110.242 -179.951 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 125' ' ' SER . . . . . 0.457 ' OG ' ' O ' ' A' ' 122' ' ' HIS . 87.8 p -49.54 -43.68 45.98 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.508 1.13 . . . . 0.0 109.989 -179.948 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 126' ' ' HIS . . . . . 0.668 ' CE1' HG11 ' A' ' 108' ' ' VAL . 60.0 m-70 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.514 1.134 . . . . 0.0 109.599 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 104' ' ' PHE . . . . . 0.894 ' CE1' ' CG ' ' A' ' 116' ' ' GLN . 53.4 m-85 . . . . . 0 N--CA 1.453 -0.313 0 CA-C-O 120.56 0.219 . . . . 0.0 111.046 . . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 105' ' ' VAL . . . . . . . . . . . . . 79.0 t -121.06 150.25 24.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.504 1.127 . . . . 0.0 109.282 -179.958 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 106' ' ' CYS . . . . . 0.805 ' O ' ' HA ' ' A' ' 110' ' ' THR . 45.2 t -97.49 128.84 44.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.438 1.086 . . . . 0.0 108.29 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 37.3 mm-40 -78.2 4.56 12.33 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.507 1.129 . . . . 0.0 110.265 -179.96 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 108' ' ' VAL . . . . . 0.709 HG13 ' CG ' ' A' ' 126' ' ' HIS . 49.9 t -102.19 -69.46 0.81 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.45 1.094 . . . . 0.0 109.319 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 109' ' ' CYS . . . . . 0.905 ' SG ' ' HB2' ' A' ' 111' ' ' ARG . 20.9 p -103.31 25.46 9.53 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.509 1.131 . . . . 0.0 108.254 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 110' ' ' THR . . . . . 0.805 ' HA ' ' O ' ' A' ' 106' ' ' CYS . 5.6 p 37.82 27.64 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.107 . . . . 0.0 110.365 179.955 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 111' ' ' ARG . . . . . 0.905 ' HB2' ' SG ' ' A' ' 109' ' ' CYS . 0.0 OUTLIER -74.65 141.12 44.64 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.462 1.101 . . . . 0.0 110.281 179.987 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 112' ' ' ALA . . . . . 0.516 ' HA ' ' O ' ' A' ' 104' ' ' PHE . . . -110.79 151.83 27.34 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.502 1.126 . . . . 0.0 109.277 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 97.4 m-85 -142.72 170.0 16.52 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 111.013 -179.961 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -93.48 -37.53 11.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.438 1.086 . . . . 0.0 109.284 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 115' ' ' ARG . . . . . 0.426 ' N ' ' HD2' ' A' ' 115' ' ' ARG . 0.0 OUTLIER -107.92 149.66 28.04 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.482 1.114 . . . . 0.0 110.298 -179.988 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 116' ' ' GLN . . . . . 0.894 ' CG ' ' CE1' ' A' ' 104' ' ' PHE . 3.6 mt-30 -67.08 -36.71 82.58 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.425 1.078 . . . . 0.0 110.295 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -61.0 -38.7 86.95 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.5 1.125 . . . . 0.0 110.296 -179.96 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -59.09 -27.45 65.57 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.5 1.125 . . . . 0.0 109.351 179.951 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 119' ' ' LEU . . . . . 0.431 ' O ' ' C ' ' A' ' 120' ' ' LYS . 8.5 tp -80.41 -68.72 0.65 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.596 1.185 . . . . 0.0 109.323 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 120' ' ' LYS . . . . . 0.431 ' C ' ' O ' ' A' ' 119' ' ' LEU . 0.3 OUTLIER -38.11 -60.87 0.72 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.414 1.071 . . . . 0.0 109.351 179.96 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 121' ' ' ARG . . . . . 0.522 ' CG ' ' NH1' ' A' ' 121' ' ' ARG . 0.0 OUTLIER -50.41 -46.98 56.67 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.518 1.136 . . . . 0.0 110.34 179.961 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 122' ' ' HIS . . . . . 0.612 ' CE1' ' SG ' ' A' ' 109' ' ' CYS . 15.8 t60 -54.98 -46.67 75.13 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.448 1.092 . . . . 0.0 109.586 179.95 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 123' ' ' TYR . . . . . 0.412 ' C ' ' N ' ' A' ' 125' ' ' SER . 0.2 OUTLIER -55.4 -41.48 72.75 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.135 . . . . 0.0 110.994 -179.96 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 2.7 mmm-85 -52.3 -16.82 0.92 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 110.298 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 125' ' ' SER . . . . . 0.412 ' N ' ' C ' ' A' ' 123' ' ' TYR . 28.0 p -79.55 -40.57 29.22 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.454 1.096 . . . . 0.0 109.976 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 126' ' ' HIS . . . . . 0.709 ' CG ' HG13 ' A' ' 108' ' ' VAL . 42.3 m-70 . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.527 1.142 . . . . 0.0 109.602 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 104' ' ' PHE . . . . . 0.73 ' CD1' ' HG3' ' A' ' 116' ' ' GLN . 31.3 m-85 . . . . . 0 N--CA 1.452 -0.325 0 CA-C-O 120.535 0.207 . . . . 0.0 110.986 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 105' ' ' VAL . . . . . . . . . . . . . 70.9 t -116.48 150.5 18.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 0.0 109.305 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 106' ' ' CYS . . . . . 0.818 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 42.0 t -93.62 108.12 19.89 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.46 1.1 . . . . 0.0 108.256 -179.92 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 9.0 mp0 -60.66 -21.43 62.8 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.505 1.128 . . . . 0.0 110.266 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 108' ' ' VAL . . . . . 0.818 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 42.8 t -64.5 -68.29 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.435 1.085 . . . . 0.0 109.33 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 109' ' ' CYS . . . . . 1.181 ' O ' ' OG1' ' A' ' 110' ' ' THR . 23.7 p -97.86 -45.56 6.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.436 1.085 . . . . 0.0 108.278 179.963 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 110' ' ' THR . . . . . 1.181 ' OG1' ' O ' ' A' ' 109' ' ' CYS . 21.9 p 119.63 19.64 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.56 1.162 . . . . 0.0 110.356 179.95 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 111' ' ' ARG . . . . . 0.417 ' O ' ' N ' ' A' ' 106' ' ' CYS . 1.2 mtm180 -71.88 137.41 47.45 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.535 1.147 . . . . 0.0 110.254 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 112' ' ' ALA . . . . . . . . . . . . . . . -106.58 132.54 52.46 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.448 1.092 . . . . 0.0 109.242 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 87.7 m-85 -125.99 154.71 42.52 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.503 1.127 . . . . 0.0 111.002 179.977 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -82.58 -41.93 18.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.476 1.11 . . . . 0.0 109.294 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 115' ' ' ARG . . . . . 0.455 ' O ' ' HB1' ' A' ' 118' ' ' ALA . 3.7 mmt180 -101.54 131.42 47.72 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 110.286 -179.919 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 116' ' ' GLN . . . . . 0.73 ' HG3' ' CD1' ' A' ' 104' ' ' PHE . 4.0 mp0 -52.75 -50.17 64.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.123 . . . . 0.0 110.278 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 1.3 tt0 -47.53 -41.43 21.17 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.55 1.156 . . . . 0.0 110.25 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 118' ' ' ALA . . . . . 0.455 ' HB1' ' O ' ' A' ' 115' ' ' ARG . . . -59.27 -28.21 66.53 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.473 1.108 . . . . 0.0 109.273 -179.955 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 119' ' ' LEU . . . . . 0.468 ' O ' ' C ' ' A' ' 120' ' ' LYS . 6.7 tp -81.15 -64.74 1.12 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 109.248 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 120' ' ' LYS . . . . . 0.468 ' C ' ' O ' ' A' ' 119' ' ' LEU . 0.0 OUTLIER -35.29 -60.4 0.48 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.146 . . . . 0.0 109.331 -179.969 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 121' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -52.84 -49.62 65.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.534 1.146 . . . . 0.0 110.284 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 122' ' ' HIS . . . . . 0.582 ' O ' ' OG ' ' A' ' 125' ' ' SER . 21.4 t60 -49.86 -50.17 46.57 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.493 1.12 . . . . 0.0 109.612 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 123' ' ' TYR . . . . . 0.455 ' O ' ' N ' ' A' ' 126' ' ' HIS . 0.1 OUTLIER -53.69 -59.14 4.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.485 1.116 . . . . 0.0 111.011 -179.994 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 124' ' ' ARG . . . . . 0.452 ' HG2' ' N ' ' A' ' 125' ' ' SER . 0.1 OUTLIER -43.39 -38.45 2.75 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.462 1.102 . . . . 0.0 110.294 179.997 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 125' ' ' SER . . . . . 0.582 ' OG ' ' O ' ' A' ' 122' ' ' HIS . 16.6 p -57.18 -40.09 76.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.547 1.155 . . . . 0.0 110.016 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 126' ' ' HIS . . . . . 0.701 ' CG ' HG12 ' A' ' 108' ' ' VAL . 28.9 m-70 . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.504 1.127 . . . . 0.0 109.636 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 104' ' ' PHE . . . . . 0.629 ' CD1' ' HG2' ' A' ' 116' ' ' GLN . 21.0 m-85 . . . . . 0 N--CA 1.453 -0.311 0 CA-C-O 120.535 0.207 . . . . 0.0 110.993 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 105' ' ' VAL . . . . . . . . . . . . . 78.2 t -132.97 150.27 32.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.471 1.107 . . . . 0.0 109.308 179.961 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 106' ' ' CYS . . . . . 0.901 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 42.0 t -98.31 98.73 9.94 Favored 'General case' 0 C--N 1.327 -0.401 0 O-C-N 124.421 1.076 . . . . 0.0 108.323 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 53.3 mm-40 -52.38 -18.47 1.63 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 110.332 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 108' ' ' VAL . . . . . 0.901 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 53.9 t -66.78 -73.19 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.449 1.093 . . . . 0.0 109.277 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 109' ' ' CYS . . . . . 0.999 ' O ' ' OG1' ' A' ' 110' ' ' THR . 22.7 p -95.43 -23.91 16.92 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 108.345 179.949 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 110' ' ' THR . . . . . 0.999 ' OG1' ' O ' ' A' ' 109' ' ' CYS . 27.0 p 93.29 22.51 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.467 1.104 . . . . 0.0 110.425 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 111' ' ' ARG . . . . . 0.555 ' HB2' ' SG ' ' A' ' 109' ' ' CYS . 0.2 OUTLIER -78.36 129.31 34.83 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.453 1.096 . . . . 0.0 110.3 -179.987 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 112' ' ' ALA . . . . . . . . . . . . . . . -98.54 139.6 34.04 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.534 1.146 . . . . 0.0 109.331 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 90.4 m-85 -128.99 158.68 38.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.469 1.106 . . . . 0.0 110.994 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -82.97 -43.65 16.18 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.47 1.106 . . . . 0.0 109.309 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 115' ' ' ARG . . . . . 0.473 ' HD3' ' CB ' ' A' ' 118' ' ' ALA . 0.0 OUTLIER -103.05 125.77 49.94 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.434 1.084 . . . . 0.0 110.197 -179.974 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 116' ' ' GLN . . . . . 0.629 ' HG2' ' CD1' ' A' ' 104' ' ' PHE . 0.0 OUTLIER -48.94 -42.26 36.74 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 110.32 179.924 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -52.17 -43.71 64.26 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.545 1.153 . . . . 0.0 110.232 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 118' ' ' ALA . . . . . 0.473 ' CB ' ' HD3' ' A' ' 115' ' ' ARG . . . -59.22 -26.59 64.99 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.437 1.086 . . . . 0.0 109.3 -179.962 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 119' ' ' LEU . . . . . 0.475 ' O ' ' C ' ' A' ' 120' ' ' LYS . 11.5 tp -81.33 -65.9 0.95 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.124 . . . . 0.0 109.354 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 120' ' ' LYS . . . . . 0.475 ' C ' ' O ' ' A' ' 119' ' ' LEU . 10.9 ttpp -34.23 -61.87 0.35 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.433 1.083 . . . . 0.0 109.274 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 121' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -53.26 -47.54 69.0 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.144 . . . . 0.0 110.361 179.919 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 122' ' ' HIS . . . . . 0.616 ' O ' ' OG ' ' A' ' 125' ' ' SER . 19.2 t60 -51.37 -48.62 62.45 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.48 1.113 . . . . 0.0 109.57 -179.946 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 123' ' ' TYR . . . . . 0.504 ' CE1' HG21 ' A' ' 108' ' ' VAL . 0.1 OUTLIER -56.29 -58.02 9.76 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.134 . . . . 0.0 110.947 -179.992 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 2.3 mmm-85 -46.02 -31.49 2.3 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.533 1.146 . . . . 0.0 110.34 -179.955 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 125' ' ' SER . . . . . 0.616 ' OG ' ' O ' ' A' ' 122' ' ' HIS . 16.9 p -63.93 -39.27 93.78 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.459 1.099 . . . . 0.0 110.051 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 126' ' ' HIS . . . . . 0.681 ' CG ' HG13 ' A' ' 108' ' ' VAL . 29.7 m-70 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.519 1.137 . . . . 0.0 109.584 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 104' ' ' PHE . . . . . 0.691 ' CD1' ' HG2' ' A' ' 116' ' ' GLN . 8.6 m-85 . . . . . 0 N--CA 1.453 -0.295 0 CA-C-O 120.554 0.216 . . . . 0.0 110.998 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 105' ' ' VAL . . . . . . . . . . . . . 73.1 t -129.24 149.28 33.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.483 1.115 . . . . 0.0 109.347 179.948 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 106' ' ' CYS . . . . . 0.917 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 31.6 t -97.8 88.18 4.23 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 108.275 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 11.4 mm-40 -41.54 -27.81 0.11 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.459 1.099 . . . . 0.0 110.315 179.941 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 108' ' ' VAL . . . . . 0.917 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 73.3 t -56.45 -73.08 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.495 1.122 . . . . 0.0 109.326 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 109' ' ' CYS . . . . . 0.601 ' SG ' ' HB2' ' A' ' 111' ' ' ARG . 12.5 p -103.24 -2.01 27.93 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 108.366 179.926 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 110' ' ' THR . . . . . 0.857 ' N ' ' O ' ' A' ' 106' ' ' CYS . 1.4 p 73.61 22.48 2.61 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 110.394 179.948 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 111' ' ' ARG . . . . . 0.601 ' HB2' ' SG ' ' A' ' 109' ' ' CYS . 0.0 OUTLIER -71.06 125.75 27.73 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.495 1.122 . . . . 0.0 110.259 -179.957 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 112' ' ' ALA . . . . . . . . . . . . . . . -99.28 139.84 34.34 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.471 1.107 . . . . 0.0 109.331 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 86.0 m-85 -130.97 155.67 46.4 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.552 1.158 . . . . 0.0 110.998 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -83.16 -38.38 22.44 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.467 1.104 . . . . 0.0 109.293 179.947 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 4.9 mmt180 -104.36 122.82 46.26 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.541 1.151 . . . . 0.0 110.306 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 116' ' ' GLN . . . . . 0.691 ' HG2' ' CD1' ' A' ' 104' ' ' PHE . 3.6 mm-40 -46.39 -50.61 16.33 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 110.366 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 117' ' ' GLU . . . . . 0.41 ' O ' ' HB2' ' A' ' 121' ' ' ARG . 0.4 OUTLIER -48.49 -36.94 16.22 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.544 1.152 . . . . 0.0 110.258 -179.994 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -63.0 -30.15 71.38 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.495 1.122 . . . . 0.0 109.267 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 119' ' ' LEU . . . . . 0.455 ' N ' ' O ' ' A' ' 116' ' ' GLN . 9.5 tp -76.56 -65.74 0.9 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.561 1.163 . . . . 0.0 109.293 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 120' ' ' LYS . . . . . 0.408 ' C ' ' O ' ' A' ' 119' ' ' LEU . 0.2 OUTLIER -39.57 -59.92 1.04 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 109.314 179.975 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 121' ' ' ARG . . . . . 0.41 ' HB2' ' O ' ' A' ' 117' ' ' GLU . 0.1 OUTLIER -52.71 -43.46 65.66 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.575 1.172 . . . . 0.0 110.273 -179.933 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 122' ' ' HIS . . . . . 0.43 ' HB3' ' O ' ' A' ' 119' ' ' LEU . 51.4 t60 -57.67 -53.6 56.34 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.545 1.153 . . . . 0.0 109.602 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 123' ' ' TYR . . . . . 0.6 ' CE1' HG22 ' A' ' 108' ' ' VAL . 0.1 OUTLIER -50.41 -31.71 15.66 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.544 1.152 . . . . 0.0 111.054 179.99 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -68.14 -22.9 64.84 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.459 1.099 . . . . 0.0 110.351 179.939 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 125' ' ' SER . . . . . 0.412 ' OG ' ' O ' ' A' ' 122' ' ' HIS . 55.8 p -76.43 -23.47 53.96 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.541 1.151 . . . . 0.0 110.014 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 126' ' ' HIS . . . . . 0.693 ' CE1' HG11 ' A' ' 108' ' ' VAL . 37.6 m-70 . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.537 1.148 . . . . 0.0 109.561 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 110.261 -0.274 . . . . 0.0 110.261 . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -179.08 164.03 1.38 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.553 1.158 . . . . 0.0 110.1 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 104' ' ' PHE . . . . . 0.848 ' CD1' ' HG2' ' A' ' 116' ' ' GLN . 22.7 m-85 -94.04 83.51 4.33 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.539 1.15 . . . . 0.0 111.021 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 105' ' ' VAL . . . . . 0.563 HG11 ' N ' ' A' ' 106' ' ' CYS . 41.4 t -111.4 148.12 14.89 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.495 1.122 . . . . 0.0 109.275 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 106' ' ' CYS . . . . . 0.684 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 50.8 t -86.41 111.75 20.81 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.608 1.193 . . . . 0.0 108.276 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 13.0 mm-40 -64.5 -25.28 67.92 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.462 1.102 . . . . 0.0 110.278 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 108' ' ' VAL . . . . . 0.766 HG12 ' CG ' ' A' ' 126' ' ' HIS . 24.5 t -63.85 -64.07 0.75 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.508 1.13 . . . . 0.0 109.305 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 109' ' ' CYS . . . . . 0.881 ' O ' ' HB ' ' A' ' 110' ' ' THR . 16.8 p -103.73 -53.81 2.7 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 108.358 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 110' ' ' THR . . . . . 0.881 ' HB ' ' O ' ' A' ' 109' ' ' CYS . 10.8 t 135.55 -9.66 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.557 1.161 . . . . 0.0 110.393 179.928 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 111' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -45.99 119.55 2.31 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.515 1.134 . . . . 0.0 110.291 -179.958 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 112' ' ' ALA . . . . . . . . . . . . . . . -94.26 148.37 22.27 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.36 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . 0.484 ' O ' ' HB2' ' A' ' 104' ' ' PHE . 96.1 m-85 -137.6 140.53 41.01 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.421 1.076 . . . . 0.0 111.006 -179.958 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -72.27 -35.07 68.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 109.342 179.963 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 115' ' ' ARG . . . . . 0.56 ' O ' ' HB2' ' A' ' 118' ' ' ALA . 2.0 mmm-85 -105.77 120.52 41.91 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.533 1.145 . . . . 0.0 110.282 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 116' ' ' GLN . . . . . 0.848 ' HG2' ' CD1' ' A' ' 104' ' ' PHE . 0.8 OUTLIER -45.99 -51.22 13.88 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.47 1.106 . . . . 0.0 110.244 179.979 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 2.0 tt0 -49.99 -35.16 23.45 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.146 . . . . 0.0 110.327 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 118' ' ' ALA . . . . . 0.56 ' HB2' ' O ' ' A' ' 115' ' ' ARG . . . -65.22 -27.07 68.41 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.46 1.1 . . . . 0.0 109.297 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 119' ' ' LEU . . . . . 0.568 ' O ' ' N ' ' A' ' 122' ' ' HIS . 7.1 tp -78.91 -64.75 1.11 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.532 1.145 . . . . 0.0 109.298 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.37 -49.07 3.81 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 109.287 -179.956 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 121' ' ' ARG . . . . . . . . . . . . . 30.7 ttp180 -60.22 -32.62 71.29 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.519 1.137 . . . . 0.0 110.302 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 122' ' ' HIS . . . . . 0.568 ' N ' ' O ' ' A' ' 119' ' ' LEU . 41.0 t60 -69.12 -53.06 22.18 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.434 1.084 . . . . 0.0 109.587 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 123' ' ' TYR . . . . . 0.606 ' CE1' HG21 ' A' ' 108' ' ' VAL . 0.2 OUTLIER -47.96 -25.19 1.27 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.437 1.086 . . . . 0.0 111.01 -179.958 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 124' ' ' ARG . . . . . 0.488 ' CZ ' ' O ' ' A' ' 128' ' ' ASN . 0.0 OUTLIER -64.74 -27.66 69.05 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.502 1.126 . . . . 0.0 110.288 -179.972 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 88.0 p -72.88 -22.36 60.78 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.51 1.131 . . . . 0.0 109.954 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 126' ' ' HIS . . . . . 0.766 ' CG ' HG12 ' A' ' 108' ' ' VAL . 58.7 m-70 -82.93 4.08 27.26 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 0.0 109.62 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 127' ' ' THR . . . . . . . . . . . . . 1.6 p -131.67 -80.17 0.51 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.488 1.118 . . . . 0.0 110.373 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 128' ' ' ASN . . . . . 0.488 ' O ' ' CZ ' ' A' ' 124' ' ' ARG . 37.1 t-20 -152.86 97.56 2.23 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.515 1.134 . . . . 0.0 109.353 179.957 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 129' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -173.09 83.0 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.531 1.144 . . . . 0.0 110.3 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 130' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.52 1.138 . . . . 0.0 109.323 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 18.8 mmm180 . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 110.274 -0.269 . . . . 0.0 110.274 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -153.23 165.81 34.53 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.538 1.149 . . . . 0.0 109.962 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 104' ' ' PHE . . . . . 0.783 ' CD1' ' HG3' ' A' ' 116' ' ' GLN . 8.6 m-85 -73.41 89.58 1.64 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 110.995 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 105' ' ' VAL . . . . . . . . . . . . . 40.5 t -121.18 149.69 24.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.423 1.077 . . . . 0.0 109.298 -179.97 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 106' ' ' CYS . . . . . 0.788 ' O ' ' N ' ' A' ' 110' ' ' THR . 50.7 t -95.54 94.43 7.77 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.433 1.083 . . . . 0.0 108.288 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 28.4 mp0 -50.07 -30.61 11.26 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.472 1.107 . . . . 0.0 110.3 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 108' ' ' VAL . . . . . 0.735 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 38.2 t -55.07 -65.56 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.555 1.159 . . . . 0.0 109.373 179.941 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 109' ' ' CYS . . . . . 0.836 ' O ' ' CB ' ' A' ' 110' ' ' THR . 15.4 p -102.44 -44.51 5.35 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.443 1.089 . . . . 0.0 108.279 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 110' ' ' THR . . . . . 0.836 ' CB ' ' O ' ' A' ' 109' ' ' CYS . 14.2 t 119.54 12.79 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 0.0 110.444 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 111' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -66.72 119.14 11.29 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.474 1.109 . . . . 0.0 110.334 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 112' ' ' ALA . . . . . . . . . . . . . . . -92.22 143.66 26.2 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.518 1.136 . . . . 0.0 109.303 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 86.2 m-85 -133.35 157.91 44.31 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.111 . . . . 0.0 111.002 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -86.45 -40.71 15.07 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.563 1.164 . . . . 0.0 109.284 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 14.7 mmt180 -103.41 123.81 47.54 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.5 1.125 . . . . 0.0 110.283 179.972 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 116' ' ' GLN . . . . . 0.783 ' HG3' ' CD1' ' A' ' 104' ' ' PHE . 5.7 mp0 -43.02 -56.36 3.36 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.509 1.13 . . . . 0.0 110.281 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 117' ' ' GLU . . . . . 0.454 ' O ' ' HB2' ' A' ' 121' ' ' ARG . 1.0 OUTLIER -42.99 -43.61 4.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.428 1.08 . . . . 0.0 110.218 -179.944 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -54.71 -36.23 64.5 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.545 1.153 . . . . 0.0 109.334 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 119' ' ' LEU . . . . . 0.51 ' N ' ' O ' ' A' ' 116' ' ' GLN . 4.9 tp -72.06 -64.85 0.86 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.444 1.09 . . . . 0.0 109.257 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -43.27 -55.02 4.23 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.51 1.131 . . . . 0.0 109.306 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 121' ' ' ARG . . . . . 0.454 ' HB2' ' O ' ' A' ' 117' ' ' GLU . 4.2 mtt-85 -54.94 -33.91 62.69 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.481 1.113 . . . . 0.0 110.354 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 122' ' ' HIS . . . . . 0.476 ' HB3' ' O ' ' A' ' 119' ' ' LEU . 41.8 t60 -69.68 -53.51 18.26 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.546 1.153 . . . . 0.0 109.6 179.953 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 123' ' ' TYR . . . . . 0.552 ' CE1' HG22 ' A' ' 108' ' ' VAL . 0.1 OUTLIER -47.7 -30.04 3.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.461 1.101 . . . . 0.0 111.036 179.92 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 124' ' ' ARG . . . . . 0.549 ' HG2' ' O ' ' A' ' 124' ' ' ARG . 0.1 OUTLIER -62.7 -23.01 66.93 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.548 1.155 . . . . 0.0 110.335 179.976 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 125' ' ' SER . . . . . 0.491 ' N ' ' HD2' ' A' ' 124' ' ' ARG . 97.3 p -74.5 -29.66 61.51 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.488 1.118 . . . . 0.0 109.996 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 126' ' ' HIS . . . . . 0.675 ' CE1' HG11 ' A' ' 108' ' ' VAL . 70.1 m-70 -76.94 -44.35 31.81 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.522 1.139 . . . . 0.0 109.647 179.922 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 127' ' ' THR . . . . . 0.459 ' C ' ' O ' ' A' ' 126' ' ' HIS . 12.9 m -34.08 -36.06 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.531 1.144 . . . . 0.0 110.398 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 128' ' ' ASN . . . . . 0.467 ' N ' ' O ' ' A' ' 126' ' ' HIS . 0.5 OUTLIER -177.52 103.4 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.536 1.147 . . . . 0.0 109.362 179.971 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 129' ' ' GLU . . . . . . . . . . . . . 1.6 mp0 -62.62 80.79 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.453 1.096 . . . . 0.0 110.346 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 130' ' ' LYS . . . . . 0.424 ' N ' ' O ' ' A' ' 128' ' ' ASN . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.503 1.127 . . . . 0.0 109.249 -179.95 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 110.301 -0.259 . . . . 0.0 110.301 . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 3.6 m -115.34 162.05 17.65 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.51 1.131 . . . . 0.0 109.984 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 104' ' ' PHE . . . . . 0.617 ' CE1' ' HG3' ' A' ' 116' ' ' GLN . 35.3 m-85 -103.12 116.72 33.03 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.473 1.108 . . . . 0.0 110.978 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 105' ' ' VAL . . . . . 0.402 HG11 ' N ' ' A' ' 106' ' ' CYS . 94.1 t -134.96 150.0 29.6 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 0.0 109.265 179.959 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 106' ' ' CYS . . . . . 0.72 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 51.0 t -90.15 121.2 31.98 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.45 1.094 . . . . 0.0 108.277 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -72.98 -7.24 50.23 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.509 1.131 . . . . 0.0 110.321 179.954 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 108' ' ' VAL . . . . . 0.72 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 24.4 t -85.77 -69.14 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 0.0 109.31 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 109' ' ' CYS . . . . . 0.888 ' O ' ' CG2' ' A' ' 110' ' ' THR . 31.6 p -92.03 -58.34 2.43 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.476 1.11 . . . . 0.0 108.338 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 110' ' ' THR . . . . . 0.888 ' CG2' ' O ' ' A' ' 109' ' ' CYS . 4.8 t 128.86 20.83 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.548 1.155 . . . . 0.0 110.429 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 111' ' ' ARG . . . . . 0.423 ' HG3' ' SG ' ' A' ' 109' ' ' CYS . 0.7 OUTLIER -76.14 127.86 33.78 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.554 1.159 . . . . 0.0 110.328 -179.996 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 112' ' ' ALA . . . . . 0.492 ' HA ' ' O ' ' A' ' 104' ' ' PHE . . . -98.29 146.15 25.95 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.136 . . . . 0.0 109.383 179.945 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 90.5 m-85 -136.36 171.19 14.85 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.45 1.094 . . . . 0.0 110.975 -179.955 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 114' ' ' ALA . . . . . 0.4 ' HB1' ' NH1' ' A' ' 115' ' ' ARG . . . -94.19 -39.18 10.69 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.482 1.114 . . . . 0.0 109.306 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 115' ' ' ARG . . . . . 0.4 ' NH1' ' HB1' ' A' ' 114' ' ' ALA . 8.7 mmp_? -107.12 124.85 50.28 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.47 1.106 . . . . 0.0 110.263 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 116' ' ' GLN . . . . . 0.617 ' HG3' ' CE1' ' A' ' 104' ' ' PHE . 0.0 OUTLIER -50.14 -33.59 19.42 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 0.0 110.24 -179.993 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 2.2 tt0 -60.94 -41.89 97.14 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.489 1.118 . . . . 0.0 110.258 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -59.77 -26.83 66.02 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.116 . . . . 0.0 109.286 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 119' ' ' LEU . . . . . 0.448 ' O ' ' C ' ' A' ' 120' ' ' LYS . 9.3 tp -76.49 -67.41 0.7 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.61 1.194 . . . . 0.0 109.314 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 120' ' ' LYS . . . . . 0.448 ' C ' ' O ' ' A' ' 119' ' ' LEU . 17.3 tttt -36.35 -56.45 0.78 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.553 1.158 . . . . 0.0 109.299 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 121' ' ' ARG . . . . . 0.414 ' HD2' ' NH1' ' A' ' 124' ' ' ARG . 0.0 OUTLIER -50.68 -49.18 57.9 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.462 1.101 . . . . 0.0 110.295 -179.97 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 122' ' ' HIS . . . . . 0.448 ' N ' ' O ' ' A' ' 119' ' ' LEU . 17.0 t60 -54.28 -48.1 71.6 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.497 1.123 . . . . 0.0 109.618 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 123' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -51.63 -44.38 62.93 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.512 1.132 . . . . 0.0 110.968 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 124' ' ' ARG . . . . . 0.414 ' NH1' ' HD2' ' A' ' 121' ' ' ARG . 0.2 OUTLIER -48.38 -24.22 1.17 Allowed 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.585 1.178 . . . . 0.0 110.316 -179.994 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 125' ' ' SER . . . . . 0.439 ' OG ' ' O ' ' A' ' 122' ' ' HIS . 53.1 p -69.74 -44.4 70.33 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 109.996 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 126' ' ' HIS . . . . . 0.707 ' CG ' HG11 ' A' ' 108' ' ' VAL . 61.5 m-70 -61.67 -30.34 70.66 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.534 1.146 . . . . 0.0 109.592 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 127' ' ' THR . . . . . 0.409 ' OG1' ' O ' ' A' ' 124' ' ' ARG . 0.9 OUTLIER -40.02 -27.83 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 110.385 -179.997 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 128' ' ' ASN . . . . . 0.445 ' OD1' ' N ' ' A' ' 129' ' ' GLU . 2.3 p30 -134.08 -48.59 0.79 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.536 1.148 . . . . 0.0 109.258 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 129' ' ' GLU . . . . . 0.445 ' N ' ' OD1' ' A' ' 128' ' ' ASN . 0.7 OUTLIER -39.17 -36.44 0.32 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.505 1.128 . . . . 0.0 110.288 -179.88 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 130' ' ' LYS . . . . . . . . . . . . . 6.4 ttpt . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.14 . . . . 0.0 109.318 179.954 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 4.3 mpt_? . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 110.314 -0.254 . . . . 0.0 110.314 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -176.04 165.35 2.9 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.46 1.1 . . . . 0.0 109.973 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 104' ' ' PHE . . . . . 0.729 ' CD1' ' HG3' ' A' ' 116' ' ' GLN . 74.5 m-85 -111.46 92.06 3.89 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.458 1.099 . . . . 0.0 111.002 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 105' ' ' VAL . . . . . . . . . . . . . 69.6 t -105.43 150.68 7.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.536 0 O-C-N 124.516 1.135 . . . . 0.0 109.255 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 106' ' ' CYS . . . . . 0.667 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 48.5 t -90.04 132.48 35.36 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.118 . . . . 0.0 108.256 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 22.5 mm-40 -82.86 -5.53 59.04 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.465 1.103 . . . . 0.0 110.27 -179.938 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 108' ' ' VAL . . . . . 0.742 HG12 ' CG ' ' A' ' 126' ' ' HIS . 20.2 t -88.7 -66.28 0.86 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.451 1.094 . . . . 0.0 109.372 179.958 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 109' ' ' CYS . . . . . 0.869 ' O ' ' CG2' ' A' ' 110' ' ' THR . 31.8 p -95.47 -58.84 2.02 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.558 1.161 . . . . 0.0 108.25 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 110' ' ' THR . . . . . 0.869 ' CG2' ' O ' ' A' ' 109' ' ' CYS . 3.8 t 131.33 16.2 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 110.424 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 111' ' ' ARG . . . . . 0.432 ' HG3' ' SG ' ' A' ' 109' ' ' CYS . 0.8 OUTLIER -71.22 128.45 35.96 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.459 1.1 . . . . 0.0 110.288 -179.925 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 112' ' ' ALA . . . . . 0.416 ' HA ' ' O ' ' A' ' 104' ' ' PHE . . . -95.74 150.81 19.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.542 1.151 . . . . 0.0 109.282 -179.942 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 97.2 m-85 -142.15 166.39 24.83 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.457 1.098 . . . . 0.0 111.0 -179.936 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 114' ' ' ALA . . . . . 0.403 ' O ' ' CE2' ' A' ' 104' ' ' PHE . . . -93.07 -36.09 12.88 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.52 1.138 . . . . 0.0 109.321 179.967 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -108.72 134.1 51.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 110.284 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 116' ' ' GLN . . . . . 0.729 ' HG3' ' CD1' ' A' ' 104' ' ' PHE . 0.7 OUTLIER -56.85 -37.03 70.73 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.464 1.102 . . . . 0.0 110.308 -179.987 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 2.6 tt0 -60.05 -39.36 85.69 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 1.118 . . . . 0.0 110.296 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -60.59 -25.54 66.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.425 1.078 . . . . 0.0 109.274 -179.929 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 119' ' ' LEU . . . . . 0.484 ' O ' ' N ' ' A' ' 122' ' ' HIS . 13.3 tp -81.8 -68.71 0.67 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.358 1.036 . . . . 0.0 109.257 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 120' ' ' LYS . . . . . 0.465 ' C ' ' O ' ' A' ' 119' ' ' LEU . 0.0 OUTLIER -34.61 -54.01 0.54 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.55 1.157 . . . . 0.0 109.368 179.973 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 121' ' ' ARG . . . . . . . . . . . . . 8.9 tpp180 -54.96 -50.36 69.12 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.527 1.142 . . . . 0.0 110.318 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 122' ' ' HIS . . . . . 0.484 ' N ' ' O ' ' A' ' 119' ' ' LEU . 18.1 t60 -50.95 -48.51 60.9 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.543 1.152 . . . . 0.0 109.604 179.961 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 123' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -49.75 -42.32 46.04 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.544 1.153 . . . . 0.0 110.966 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 124' ' ' ARG . . . . . 0.413 ' O ' ' OG1' ' A' ' 127' ' ' THR . 0.4 OUTLIER -51.68 -28.56 15.1 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.411 1.069 . . . . 0.0 110.25 -179.946 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 125' ' ' SER . . . . . 0.452 ' OG ' ' O ' ' A' ' 122' ' ' HIS . 53.1 p -69.28 -27.19 65.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.54 1.15 . . . . 0.0 109.967 -179.947 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 126' ' ' HIS . . . . . 0.742 ' CG ' HG12 ' A' ' 108' ' ' VAL . 39.5 m-70 -76.08 1.56 15.26 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.134 . . . . 0.0 109.595 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 127' ' ' THR . . . . . 0.413 ' OG1' ' O ' ' A' ' 124' ' ' ARG . 36.7 p -127.48 -100.25 0.36 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.532 1.145 . . . . 0.0 110.37 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 128' ' ' ASN . . . . . . . . . . . . . 29.2 t-20 177.44 96.07 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.587 1.179 . . . . 0.0 109.286 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 129' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -164.51 82.91 0.4 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.5 1.125 . . . . 0.0 110.228 179.969 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 130' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.562 1.164 . . . . 0.0 109.285 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 102' ' ' ARG . . . . . 0.404 ' N ' ' HD2' ' A' ' 102' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 110.321 -0.252 . . . . 0.0 110.321 . . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -124.35 167.95 13.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.53 1.144 . . . . 0.0 110.079 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 104' ' ' PHE . . . . . 0.669 ' CD1' ' HG2' ' A' ' 116' ' ' GLN . 16.9 m-85 -81.79 88.42 6.3 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.5 1.125 . . . . 0.0 110.974 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 105' ' ' VAL . . . . . . . . . . . . . 55.3 t -114.15 149.59 16.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.516 1.135 . . . . 0.0 109.35 179.937 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 106' ' ' CYS . . . . . 0.736 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 50.3 t -88.09 103.26 15.57 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 108.319 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 6.5 mm-40 -57.92 -23.75 54.8 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.118 . . . . 0.0 110.319 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 108' ' ' VAL . . . . . 0.736 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 27.4 t -65.56 -67.1 0.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.423 1.077 . . . . 0.0 109.297 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 109' ' ' CYS . . . . . 0.841 ' O ' ' CB ' ' A' ' 110' ' ' THR . 15.7 p -99.5 -51.25 3.83 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.486 1.116 . . . . 0.0 108.349 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 110' ' ' THR . . . . . 0.841 ' CB ' ' O ' ' A' ' 109' ' ' CYS . 5.0 t 130.51 0.73 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.468 1.105 . . . . 0.0 110.378 179.943 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 111' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -56.83 120.99 8.82 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.578 1.174 . . . . 0.0 110.273 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 112' ' ' ALA . . . . . . . . . . . . . . . -94.23 148.08 22.55 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.49 1.119 . . . . 0.0 109.311 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 96.4 m-85 -137.14 150.54 48.02 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.547 1.154 . . . . 0.0 110.991 179.947 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -80.23 -37.2 33.52 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.447 1.092 . . . . 0.0 109.321 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 9.3 mmm-85 -105.79 120.51 41.91 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 110.28 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 116' ' ' GLN . . . . . 0.669 ' HG2' ' CD1' ' A' ' 104' ' ' PHE . 4.2 mt-30 -44.67 -49.99 10.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 0.0 110.298 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -48.17 -40.95 25.61 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.129 . . . . 0.0 110.267 -179.945 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -61.17 -30.15 70.23 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 109.321 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 119' ' ' LEU . . . . . 0.445 ' N ' ' O ' ' A' ' 116' ' ' GLN . 5.9 tp -76.95 -63.88 1.26 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.431 1.082 . . . . 0.0 109.24 -179.959 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 13.0 ttpp -41.28 -53.29 3.27 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.566 1.166 . . . . 0.0 109.338 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 121' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -57.31 -40.87 78.76 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.509 1.131 . . . . 0.0 110.315 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 122' ' ' HIS . . . . . 0.452 ' O ' ' OG ' ' A' ' 125' ' ' SER . 25.8 t60 -61.84 -52.13 65.42 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.473 1.108 . . . . 0.0 109.592 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 123' ' ' TYR . . . . . 0.636 ' CE1' HG21 ' A' ' 108' ' ' VAL . 0.1 OUTLIER -47.84 -44.97 29.49 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.515 1.135 . . . . 0.0 111.024 179.973 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 124' ' ' ARG . . . . . 0.438 ' O ' ' CB ' ' A' ' 127' ' ' THR . 0.0 OUTLIER -44.7 -48.15 10.66 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.546 1.154 . . . . 0.0 110.339 179.99 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 125' ' ' SER . . . . . 0.452 ' OG ' ' O ' ' A' ' 122' ' ' HIS . 83.6 p -48.09 -46.25 33.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.548 1.155 . . . . 0.0 109.966 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 126' ' ' HIS . . . . . 0.671 ' CE1' HG12 ' A' ' 108' ' ' VAL . 58.3 m-70 -58.23 -42.75 86.99 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.502 1.126 . . . . 0.0 109.57 -179.951 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 127' ' ' THR . . . . . 0.458 ' C ' ' O ' ' A' ' 126' ' ' HIS . 3.3 m -34.2 -36.48 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.423 1.077 . . . . 0.0 110.383 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 128' ' ' ASN . . . . . 0.458 ' N ' ' O ' ' A' ' 126' ' ' HIS . 1.4 t30 177.59 111.27 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.605 1.19 . . . . 0.0 109.291 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 129' ' ' GLU . . . . . 0.444 ' OE1' ' N ' ' A' ' 130' ' ' LYS . 9.8 tm-20 -68.89 -63.66 1.02 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.458 1.099 . . . . 0.0 110.3 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 130' ' ' LYS . . . . . 0.444 ' N ' ' OE1' ' A' ' 129' ' ' GLU . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.435 0 O-C-N 124.487 1.117 . . . . 0.0 109.292 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 3.0 ttp85 . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 110.317 -0.253 . . . . 0.0 110.317 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -172.52 167.16 5.58 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.485 1.116 . . . . 0.0 109.973 -179.946 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 104' ' ' PHE . . . . . 0.65 ' CE1' ' HG3' ' A' ' 116' ' ' GLN . 16.1 m-85 -81.66 97.41 7.88 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.131 . . . . 0.0 110.975 -179.956 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 105' ' ' VAL . . . . . 0.569 HG13 ' N ' ' A' ' 106' ' ' CYS . 81.8 t -122.01 147.91 25.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.451 1.095 . . . . 0.0 109.317 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 106' ' ' CYS . . . . . 0.711 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 53.9 t -86.76 101.01 12.91 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 0.0 108.326 179.965 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 31.6 mm-40 -56.31 -24.85 46.18 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.487 1.117 . . . . 0.0 110.332 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 108' ' ' VAL . . . . . 0.711 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 24.2 t -64.46 -65.94 0.51 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.454 1.096 . . . . 0.0 109.309 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 109' ' ' CYS . . . . . 0.83 ' O ' ' CB ' ' A' ' 110' ' ' THR . 15.0 p -100.91 -51.21 3.61 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.551 1.157 . . . . 0.0 108.243 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 110' ' ' THR . . . . . 0.83 ' CB ' ' O ' ' A' ' 109' ' ' CYS . 3.9 t 132.54 -7.21 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.504 1.127 . . . . 0.0 110.374 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 111' ' ' ARG . . . . . 0.404 ' HB2' ' SG ' ' A' ' 109' ' ' CYS . 0.1 OUTLIER -48.79 122.15 5.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.508 1.13 . . . . 0.0 110.307 -179.973 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 112' ' ' ALA . . . . . . . . . . . . . . . -97.05 146.25 25.19 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.563 1.164 . . . . 0.0 109.314 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 96.6 m-85 -135.31 150.93 50.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.102 . . . . 0.0 111.043 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -80.74 -37.17 30.98 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.534 1.146 . . . . 0.0 109.308 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -104.5 123.23 47.12 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.535 1.147 . . . . 0.0 110.302 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 116' ' ' GLN . . . . . 0.65 ' HG3' ' CE1' ' A' ' 104' ' ' PHE . 5.6 mt-30 -46.57 -51.11 16.31 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.471 1.107 . . . . 0.0 110.299 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 1.7 tt0 -49.11 -38.86 26.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 0.0 110.302 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -62.35 -30.38 71.14 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 109.248 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 119' ' ' LEU . . . . . 0.448 ' O ' ' HB3' ' A' ' 122' ' ' HIS . 5.6 tp -76.47 -63.42 1.34 Allowed 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.569 1.168 . . . . 0.0 109.294 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 1.3 tptm -42.03 -58.35 2.12 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.452 1.095 . . . . 0.0 109.319 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 121' ' ' ARG . . . . . 0.402 ' O ' ' HB3' ' A' ' 124' ' ' ARG . 0.0 OUTLIER -51.18 -40.42 58.6 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.5 1.125 . . . . 0.0 110.304 179.95 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 122' ' ' HIS . . . . . 0.457 ' O ' ' OG ' ' A' ' 125' ' ' SER . 25.6 t60 -63.39 -53.13 57.32 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.459 1.1 . . . . 0.0 109.564 -179.956 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 123' ' ' TYR . . . . . 0.597 ' CE1' HG22 ' A' ' 108' ' ' VAL . 0.1 OUTLIER -47.25 -43.66 22.22 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.138 . . . . 0.0 111.012 -179.979 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 124' ' ' ARG . . . . . 0.411 ' O ' ' OG1' ' A' ' 127' ' ' THR . 0.4 OUTLIER -45.69 -47.05 15.15 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 0.0 110.242 -179.951 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 125' ' ' SER . . . . . 0.465 ' O ' ' CG ' ' A' ' 128' ' ' ASN . 87.8 p -49.54 -43.68 45.98 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.508 1.13 . . . . 0.0 109.989 -179.948 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 126' ' ' HIS . . . . . 0.668 ' CE1' HG11 ' A' ' 108' ' ' VAL . 60.0 m-70 -60.93 -44.03 97.78 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.514 1.134 . . . . 0.0 109.599 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 127' ' ' THR . . . . . 0.489 ' C ' ' O ' ' A' ' 126' ' ' HIS . 2.3 m -30.93 -45.92 0.08 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.493 1.12 . . . . 0.0 110.422 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 128' ' ' ASN . . . . . 0.465 ' CG ' ' O ' ' A' ' 125' ' ' SER . 0.8 OUTLIER -43.75 -59.85 2.05 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.525 1.141 . . . . 0.0 109.295 -179.985 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 129' ' ' GLU . . . . . 0.436 ' N ' ' O ' ' A' ' 126' ' ' HIS . 4.2 mp0 -126.27 -146.29 0.34 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.461 1.101 . . . . 0.0 110.286 -179.955 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 130' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 109.28 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 102' ' ' ARG . . . . . 0.41 ' HG2' ' N ' ' A' ' 103' ' ' SER . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 110.351 -0.24 . . . . 0.0 110.351 . . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 103' ' ' SER . . . . . 0.41 ' N ' ' HG2' ' A' ' 102' ' ' ARG . 1.1 m -158.1 165.21 35.57 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.514 1.134 . . . . 0.0 109.968 179.945 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 104' ' ' PHE . . . . . 0.894 ' CE1' ' CG ' ' A' ' 116' ' ' GLN . 53.4 m-85 -103.36 108.46 19.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.427 1.079 . . . . 0.0 111.046 179.93 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 105' ' ' VAL . . . . . . . . . . . . . 79.0 t -121.06 150.25 24.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.504 1.127 . . . . 0.0 109.282 -179.958 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 106' ' ' CYS . . . . . 0.805 ' O ' ' HA ' ' A' ' 110' ' ' THR . 45.2 t -97.49 128.84 44.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.438 1.086 . . . . 0.0 108.29 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 37.3 mm-40 -78.2 4.56 12.33 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.507 1.129 . . . . 0.0 110.265 -179.96 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 108' ' ' VAL . . . . . 0.709 HG13 ' CG ' ' A' ' 126' ' ' HIS . 49.9 t -102.19 -69.46 0.81 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.45 1.094 . . . . 0.0 109.319 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 109' ' ' CYS . . . . . 0.905 ' SG ' ' HB2' ' A' ' 111' ' ' ARG . 20.9 p -103.31 25.46 9.53 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.509 1.131 . . . . 0.0 108.254 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 110' ' ' THR . . . . . 0.805 ' HA ' ' O ' ' A' ' 106' ' ' CYS . 5.6 p 37.82 27.64 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.107 . . . . 0.0 110.365 179.955 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 111' ' ' ARG . . . . . 0.905 ' HB2' ' SG ' ' A' ' 109' ' ' CYS . 0.0 OUTLIER -74.65 141.12 44.64 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.462 1.101 . . . . 0.0 110.281 179.987 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 112' ' ' ALA . . . . . 0.516 ' HA ' ' O ' ' A' ' 104' ' ' PHE . . . -110.79 151.83 27.34 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.502 1.126 . . . . 0.0 109.277 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 97.4 m-85 -142.72 170.0 16.52 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 111.013 -179.961 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -93.48 -37.53 11.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.438 1.086 . . . . 0.0 109.284 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 115' ' ' ARG . . . . . 0.426 ' N ' ' HD2' ' A' ' 115' ' ' ARG . 0.0 OUTLIER -107.92 149.66 28.04 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.482 1.114 . . . . 0.0 110.298 -179.988 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 116' ' ' GLN . . . . . 0.894 ' CG ' ' CE1' ' A' ' 104' ' ' PHE . 3.6 mt-30 -67.08 -36.71 82.58 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.425 1.078 . . . . 0.0 110.295 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -61.0 -38.7 86.95 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.5 1.125 . . . . 0.0 110.296 -179.96 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -59.09 -27.45 65.57 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.5 1.125 . . . . 0.0 109.351 179.951 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 119' ' ' LEU . . . . . 0.431 ' O ' ' C ' ' A' ' 120' ' ' LYS . 8.5 tp -80.41 -68.72 0.65 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.596 1.185 . . . . 0.0 109.323 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 120' ' ' LYS . . . . . 0.431 ' C ' ' O ' ' A' ' 119' ' ' LEU . 0.3 OUTLIER -38.11 -60.87 0.72 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.414 1.071 . . . . 0.0 109.351 179.96 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 121' ' ' ARG . . . . . 0.522 ' CG ' ' NH1' ' A' ' 121' ' ' ARG . 0.0 OUTLIER -50.41 -46.98 56.67 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.518 1.136 . . . . 0.0 110.34 179.961 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 122' ' ' HIS . . . . . 0.599 ' CE1' ' SG ' ' A' ' 109' ' ' CYS . 15.8 t60 -54.98 -46.67 75.13 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.448 1.092 . . . . 0.0 109.586 179.95 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 123' ' ' TYR . . . . . 0.412 ' C ' ' N ' ' A' ' 125' ' ' SER . 0.2 OUTLIER -55.4 -41.48 72.75 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.135 . . . . 0.0 110.994 -179.96 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 124' ' ' ARG . . . . . 0.48 ' O ' ' OG1' ' A' ' 127' ' ' THR . 2.7 mmm-85 -52.3 -16.82 0.92 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 110.298 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 125' ' ' SER . . . . . 0.443 ' O ' ' CG ' ' A' ' 128' ' ' ASN . 28.0 p -79.55 -40.57 29.22 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.454 1.096 . . . . 0.0 109.976 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 126' ' ' HIS . . . . . 0.709 ' CG ' HG13 ' A' ' 108' ' ' VAL . 42.3 m-70 -62.66 -26.83 68.84 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.527 1.142 . . . . 0.0 109.602 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 127' ' ' THR . . . . . 0.594 ' O ' ' C ' ' A' ' 128' ' ' ASN . 0.2 OUTLIER -39.26 -27.9 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.128 . . . . 0.0 110.428 179.948 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 128' ' ' ASN . . . . . 0.594 ' C ' ' O ' ' A' ' 127' ' ' THR . 12.8 m120 -24.19 -56.6 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.498 1.124 . . . . 0.0 109.25 179.948 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 129' ' ' GLU . . . . . . . . . . . . . 18.7 tp10 -160.73 161.52 32.22 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.146 . . . . 0.0 110.324 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 130' ' ' LYS . . . . . . . . . . . . . 3.9 tppp? . . . . . 0 C--N 1.324 -0.539 0 O-C-N 124.532 1.145 . . . . 0.0 109.327 -179.919 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.352 0 N-CA-C 110.312 -0.255 . . . . 0.0 110.312 . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -90.79 166.05 13.31 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.485 1.116 . . . . 0.0 109.97 -179.944 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 104' ' ' PHE . . . . . 0.73 ' CD1' ' HG3' ' A' ' 116' ' ' GLN . 31.3 m-85 -94.11 97.65 10.45 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.484 1.115 . . . . 0.0 110.986 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 105' ' ' VAL . . . . . . . . . . . . . 70.9 t -116.48 150.5 18.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 0.0 109.305 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 106' ' ' CYS . . . . . 0.818 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 42.0 t -93.62 108.12 19.89 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.46 1.1 . . . . 0.0 108.256 -179.92 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 9.0 mp0 -60.66 -21.43 62.8 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.505 1.128 . . . . 0.0 110.266 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 108' ' ' VAL . . . . . 0.818 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 42.8 t -64.5 -68.29 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.435 1.085 . . . . 0.0 109.33 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 109' ' ' CYS . . . . . 1.181 ' O ' ' OG1' ' A' ' 110' ' ' THR . 23.7 p -97.86 -45.56 6.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.436 1.085 . . . . 0.0 108.278 179.963 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 110' ' ' THR . . . . . 1.181 ' OG1' ' O ' ' A' ' 109' ' ' CYS . 21.9 p 119.63 19.64 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.56 1.162 . . . . 0.0 110.356 179.95 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 111' ' ' ARG . . . . . 0.417 ' O ' ' N ' ' A' ' 106' ' ' CYS . 1.2 mtm180 -71.88 137.41 47.45 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.535 1.147 . . . . 0.0 110.254 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 112' ' ' ALA . . . . . . . . . . . . . . . -106.58 132.54 52.46 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.448 1.092 . . . . 0.0 109.242 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 87.7 m-85 -125.99 154.71 42.52 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.503 1.127 . . . . 0.0 111.002 179.977 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -82.58 -41.93 18.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.476 1.11 . . . . 0.0 109.294 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 115' ' ' ARG . . . . . 0.455 ' O ' ' HB1' ' A' ' 118' ' ' ALA . 3.7 mmt180 -101.54 131.42 47.72 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 110.286 -179.919 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 116' ' ' GLN . . . . . 0.73 ' HG3' ' CD1' ' A' ' 104' ' ' PHE . 4.0 mp0 -52.75 -50.17 64.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.123 . . . . 0.0 110.278 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 1.3 tt0 -47.53 -41.43 21.17 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.55 1.156 . . . . 0.0 110.25 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 118' ' ' ALA . . . . . 0.455 ' HB1' ' O ' ' A' ' 115' ' ' ARG . . . -59.27 -28.21 66.53 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.473 1.108 . . . . 0.0 109.273 -179.955 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 119' ' ' LEU . . . . . 0.468 ' O ' ' C ' ' A' ' 120' ' ' LYS . 6.7 tp -81.15 -64.74 1.12 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 109.248 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 120' ' ' LYS . . . . . 0.468 ' C ' ' O ' ' A' ' 119' ' ' LEU . 0.0 OUTLIER -35.29 -60.4 0.48 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.146 . . . . 0.0 109.331 -179.969 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 121' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -52.84 -49.62 65.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.534 1.146 . . . . 0.0 110.284 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 122' ' ' HIS . . . . . 0.582 ' O ' ' OG ' ' A' ' 125' ' ' SER . 21.4 t60 -49.86 -50.17 46.57 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.493 1.12 . . . . 0.0 109.612 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 123' ' ' TYR . . . . . 0.455 ' O ' ' N ' ' A' ' 126' ' ' HIS . 0.1 OUTLIER -53.69 -59.14 4.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.485 1.116 . . . . 0.0 111.011 -179.994 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 124' ' ' ARG . . . . . 0.452 ' HG2' ' N ' ' A' ' 125' ' ' SER . 0.1 OUTLIER -43.39 -38.45 2.75 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.462 1.102 . . . . 0.0 110.294 179.997 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 125' ' ' SER . . . . . 0.582 ' OG ' ' O ' ' A' ' 122' ' ' HIS . 16.6 p -57.18 -40.09 76.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.547 1.155 . . . . 0.0 110.016 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 126' ' ' HIS . . . . . 0.701 ' CG ' HG12 ' A' ' 108' ' ' VAL . 28.9 m-70 -57.31 -45.33 84.29 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.504 1.127 . . . . 0.0 109.636 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 127' ' ' THR . . . . . 0.459 ' C ' ' O ' ' A' ' 126' ' ' HIS . 0.9 OUTLIER -32.97 -46.14 0.14 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.53 1.144 . . . . 0.0 110.418 -179.992 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 128' ' ' ASN . . . . . 0.412 ' ND2' ' HE2' ' A' ' 130' ' ' LYS . 49.8 p30 -122.56 -178.34 3.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.515 1.135 . . . . 0.0 109.27 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 129' ' ' GLU . . . . . . . . . . . . . 13.7 tp10 -96.24 30.43 2.49 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.539 1.15 . . . . 0.0 110.305 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 130' ' ' LYS . . . . . 0.412 ' HE2' ' ND2' ' A' ' 128' ' ' ASN . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.443 0 O-C-N 124.486 1.116 . . . . 0.0 109.281 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 34.4 mtp180 . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 110.346 -0.242 . . . . 0.0 110.346 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -119.81 165.03 15.11 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 0.0 109.966 -179.939 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 104' ' ' PHE . . . . . 0.629 ' CD1' ' HG2' ' A' ' 116' ' ' GLN . 21.0 m-85 -88.0 109.18 19.63 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.478 1.111 . . . . 0.0 110.993 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 105' ' ' VAL . . . . . . . . . . . . . 78.2 t -132.97 150.27 32.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.471 1.107 . . . . 0.0 109.308 179.961 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 106' ' ' CYS . . . . . 0.901 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 42.0 t -98.31 98.73 9.94 Favored 'General case' 0 C--N 1.327 -0.401 0 O-C-N 124.421 1.076 . . . . 0.0 108.323 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 53.3 mm-40 -52.38 -18.47 1.63 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 110.332 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 108' ' ' VAL . . . . . 0.901 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 53.9 t -66.78 -73.19 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.449 1.093 . . . . 0.0 109.277 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 109' ' ' CYS . . . . . 0.999 ' O ' ' OG1' ' A' ' 110' ' ' THR . 22.7 p -95.43 -23.91 16.92 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 108.345 179.949 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 110' ' ' THR . . . . . 0.999 ' OG1' ' O ' ' A' ' 109' ' ' CYS . 27.0 p 93.29 22.51 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.467 1.104 . . . . 0.0 110.425 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 111' ' ' ARG . . . . . 0.555 ' HB2' ' SG ' ' A' ' 109' ' ' CYS . 0.2 OUTLIER -78.36 129.31 34.83 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.453 1.096 . . . . 0.0 110.3 -179.987 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 112' ' ' ALA . . . . . . . . . . . . . . . -98.54 139.6 34.04 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.534 1.146 . . . . 0.0 109.331 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 90.4 m-85 -128.99 158.68 38.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.469 1.106 . . . . 0.0 110.994 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -82.97 -43.65 16.18 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.47 1.106 . . . . 0.0 109.309 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 115' ' ' ARG . . . . . 0.473 ' HD3' ' CB ' ' A' ' 118' ' ' ALA . 0.0 OUTLIER -103.05 125.77 49.94 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.434 1.084 . . . . 0.0 110.197 -179.974 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 116' ' ' GLN . . . . . 0.629 ' HG2' ' CD1' ' A' ' 104' ' ' PHE . 0.0 OUTLIER -48.94 -42.26 36.74 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 110.32 179.924 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -52.17 -43.71 64.26 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.545 1.153 . . . . 0.0 110.232 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 118' ' ' ALA . . . . . 0.473 ' CB ' ' HD3' ' A' ' 115' ' ' ARG . . . -59.22 -26.59 64.99 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.437 1.086 . . . . 0.0 109.3 -179.962 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 119' ' ' LEU . . . . . 0.475 ' O ' ' C ' ' A' ' 120' ' ' LYS . 11.5 tp -81.33 -65.9 0.95 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.124 . . . . 0.0 109.354 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 120' ' ' LYS . . . . . 0.475 ' C ' ' O ' ' A' ' 119' ' ' LEU . 10.9 ttpp -34.23 -61.87 0.35 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.433 1.083 . . . . 0.0 109.274 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 121' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -53.26 -47.54 69.0 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.144 . . . . 0.0 110.361 179.919 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 122' ' ' HIS . . . . . 0.616 ' O ' ' OG ' ' A' ' 125' ' ' SER . 19.2 t60 -51.37 -48.62 62.45 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.48 1.113 . . . . 0.0 109.57 -179.946 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 123' ' ' TYR . . . . . 0.504 ' CE1' HG21 ' A' ' 108' ' ' VAL . 0.1 OUTLIER -56.29 -58.02 9.76 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.134 . . . . 0.0 110.947 -179.992 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 124' ' ' ARG . . . . . 0.48 ' O ' ' OG1' ' A' ' 127' ' ' THR . 2.3 mmm-85 -46.02 -31.49 2.3 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.533 1.146 . . . . 0.0 110.34 -179.955 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 125' ' ' SER . . . . . 0.616 ' OG ' ' O ' ' A' ' 122' ' ' HIS . 16.9 p -63.93 -39.27 93.78 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.459 1.099 . . . . 0.0 110.051 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 126' ' ' HIS . . . . . 0.851 ' O ' ' HB3' ' A' ' 130' ' ' LYS . 29.7 m-70 -57.46 -40.77 79.21 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.519 1.137 . . . . 0.0 109.584 179.97 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 127' ' ' THR . . . . . 0.48 ' OG1' ' O ' ' A' ' 124' ' ' ARG . 0.3 OUTLIER -36.49 -46.91 0.59 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.55 1.156 . . . . 0.0 110.426 -179.956 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 128' ' ' ASN . . . . . 0.645 ' ND2' ' H ' ' A' ' 129' ' ' GLU . 0.9 OUTLIER -95.64 -59.13 1.94 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.463 1.102 . . . . 0.0 109.302 179.938 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 129' ' ' GLU . . . . . 0.645 ' H ' ' ND2' ' A' ' 128' ' ' ASN . 0.1 OUTLIER -84.03 60.83 6.1 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.447 1.092 . . . . 0.0 110.281 -179.952 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 130' ' ' LYS . . . . . 0.851 ' HB3' ' O ' ' A' ' 126' ' ' HIS . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.522 0 O-C-N 124.451 1.094 . . . . 0.0 109.325 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 20.4 mmm180 . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 110.323 -0.251 . . . . 0.0 110.323 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -153.5 164.68 37.79 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.502 1.126 . . . . 0.0 110.019 -179.898 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 104' ' ' PHE . . . . . 0.691 ' CD1' ' HG2' ' A' ' 116' ' ' GLN . 8.6 m-85 -84.28 103.67 13.66 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.452 1.095 . . . . 0.0 110.998 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 105' ' ' VAL . . . . . . . . . . . . . 73.1 t -129.24 149.28 33.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.483 1.115 . . . . 0.0 109.347 179.948 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 106' ' ' CYS . . . . . 0.917 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 31.6 t -97.8 88.18 4.23 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 108.275 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 11.4 mm-40 -41.54 -27.81 0.11 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.459 1.099 . . . . 0.0 110.315 179.941 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 108' ' ' VAL . . . . . 0.917 ' HB ' ' SG ' ' A' ' 106' ' ' CYS . 73.3 t -56.45 -73.08 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.495 1.122 . . . . 0.0 109.326 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 109' ' ' CYS . . . . . 0.601 ' SG ' ' HB2' ' A' ' 111' ' ' ARG . 12.5 p -103.24 -2.01 27.93 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 108.366 179.926 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 110' ' ' THR . . . . . 0.857 ' N ' ' O ' ' A' ' 106' ' ' CYS . 1.4 p 73.61 22.48 2.61 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 110.394 179.948 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 111' ' ' ARG . . . . . 0.601 ' HB2' ' SG ' ' A' ' 109' ' ' CYS . 0.0 OUTLIER -71.06 125.75 27.73 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.495 1.122 . . . . 0.0 110.259 -179.957 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 112' ' ' ALA . . . . . . . . . . . . . . . -99.28 139.84 34.34 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.471 1.107 . . . . 0.0 109.331 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 86.0 m-85 -130.97 155.67 46.4 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.552 1.158 . . . . 0.0 110.998 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -83.16 -38.38 22.44 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.467 1.104 . . . . 0.0 109.293 179.947 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 4.9 mmt180 -104.36 122.82 46.26 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.541 1.151 . . . . 0.0 110.306 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 116' ' ' GLN . . . . . 0.691 ' HG2' ' CD1' ' A' ' 104' ' ' PHE . 3.6 mm-40 -46.39 -50.61 16.33 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 110.366 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 117' ' ' GLU . . . . . 0.41 ' O ' ' HB2' ' A' ' 121' ' ' ARG . 0.4 OUTLIER -48.49 -36.94 16.22 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.544 1.152 . . . . 0.0 110.258 -179.994 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -63.0 -30.15 71.38 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.495 1.122 . . . . 0.0 109.267 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 119' ' ' LEU . . . . . 0.455 ' N ' ' O ' ' A' ' 116' ' ' GLN . 9.5 tp -76.56 -65.74 0.9 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.561 1.163 . . . . 0.0 109.293 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 120' ' ' LYS . . . . . 0.408 ' C ' ' O ' ' A' ' 119' ' ' LEU . 0.2 OUTLIER -39.57 -59.92 1.04 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 109.314 179.975 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 121' ' ' ARG . . . . . 0.41 ' HB2' ' O ' ' A' ' 117' ' ' GLU . 0.1 OUTLIER -52.71 -43.46 65.66 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.575 1.172 . . . . 0.0 110.273 -179.933 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 122' ' ' HIS . . . . . 0.43 ' HB3' ' O ' ' A' ' 119' ' ' LEU . 51.4 t60 -57.67 -53.6 56.34 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.545 1.153 . . . . 0.0 109.602 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 123' ' ' TYR . . . . . 0.6 ' CE1' HG22 ' A' ' 108' ' ' VAL . 0.1 OUTLIER -50.41 -31.71 15.66 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.544 1.152 . . . . 0.0 111.054 179.99 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 124' ' ' ARG . . . . . 0.438 ' O ' ' OG1' ' A' ' 127' ' ' THR . 0.6 OUTLIER -68.14 -22.9 64.84 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.459 1.099 . . . . 0.0 110.351 179.939 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 125' ' ' SER . . . . . 0.412 ' OG ' ' O ' ' A' ' 122' ' ' HIS . 55.8 p -76.43 -23.47 53.96 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.541 1.151 . . . . 0.0 110.014 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 126' ' ' HIS . . . . . 0.693 ' CE1' HG11 ' A' ' 108' ' ' VAL . 37.6 m-70 -76.63 1.59 16.47 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.537 1.148 . . . . 0.0 109.561 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 127' ' ' THR . . . . . 0.438 ' OG1' ' O ' ' A' ' 124' ' ' ARG . 1.8 p -119.78 -81.26 0.63 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.56 1.162 . . . . 0.0 110.448 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 128' ' ' ASN . . . . . . . . . . . . . 1.3 t-20 -169.64 139.53 2.04 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.598 1.186 . . . . 0.0 109.309 179.968 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 129' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -90.79 87.52 6.7 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.579 1.174 . . . . 0.0 110.244 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 130' ' ' LYS . . . . . . . . . . . . . 10.6 mmtt . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.532 1.145 . . . . 0.0 109.277 179.993 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 104' ' ' PHE . . . . . 0.847 ' CD1' ' HG2' ' A' ' 116' ' ' GLN . 22.7 m-85 . . . . . 0 N--CA 1.454 -0.26 0 CA-C-O 120.479 0.181 . . . . 0.0 111.021 . . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 105' ' ' VAL . . . . . 0.64 HG13 ' O ' ' A' ' 110' ' ' THR . 41.4 t -111.4 148.12 14.89 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.495 1.122 . . . . 0.0 109.275 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 106' ' ' CYS . . . . . 0.683 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 50.8 t -86.41 111.75 20.81 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.608 1.193 . . . . 0.0 108.276 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 13.0 mm-40 -64.5 -25.28 67.92 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.462 1.102 . . . . 0.0 110.278 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 108' ' ' VAL . . . . . 0.948 HG11 ' CG ' ' A' ' 126' ' ' HIS . 24.5 t -63.85 -64.07 0.75 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.508 1.13 . . . . 0.0 109.305 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 109' ' ' CYS . . . . . 0.931 ' O ' ' HB ' ' A' ' 110' ' ' THR . 16.8 p -103.73 -53.81 2.7 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 108.358 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 110' ' ' THR . . . . . 0.931 ' HB ' ' O ' ' A' ' 109' ' ' CYS . 10.8 t 135.55 -9.66 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.557 1.161 . . . . 0.0 110.393 179.928 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 111' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -45.99 119.55 2.31 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.515 1.134 . . . . 0.0 110.291 -179.958 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 112' ' ' ALA . . . . . 0.491 ' HB2' HG22 ' A' ' 105' ' ' VAL . . . -94.26 148.37 22.27 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.36 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 113' ' ' PHE . . . . . 0.484 ' O ' ' HB2' ' A' ' 104' ' ' PHE . 96.1 m-85 -137.6 140.53 41.01 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.421 1.076 . . . . 0.0 111.006 -179.958 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -72.27 -35.07 68.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 109.342 179.963 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 115' ' ' ARG . . . . . 0.531 ' O ' ' HB3' ' A' ' 118' ' ' ALA . 2.0 mmm-85 -105.77 120.52 41.91 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.533 1.145 . . . . 0.0 110.282 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 116' ' ' GLN . . . . . 0.847 ' HG2' ' CD1' ' A' ' 104' ' ' PHE . 0.8 OUTLIER -45.99 -51.22 13.88 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.47 1.106 . . . . 0.0 110.244 179.979 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 2.0 tt0 -49.99 -35.16 23.45 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.146 . . . . 0.0 110.327 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 118' ' ' ALA . . . . . 0.531 ' HB3' ' O ' ' A' ' 115' ' ' ARG . . . -65.22 -27.07 68.41 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.46 1.1 . . . . 0.0 109.297 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 119' ' ' LEU . . . . . 0.568 ' O ' ' N ' ' A' ' 122' ' ' HIS . 7.1 tp -78.91 -64.75 1.11 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.532 1.145 . . . . 0.0 109.298 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.37 -49.07 3.81 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 109.287 -179.956 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 121' ' ' ARG . . . . . . . . . . . . . 30.7 ttp180 -60.22 -32.62 71.29 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.519 1.137 . . . . 0.0 110.302 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 122' ' ' HIS . . . . . 0.568 ' N ' ' O ' ' A' ' 119' ' ' LEU . 41.0 t60 -69.12 -53.06 22.18 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.434 1.084 . . . . 0.0 109.587 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 123' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -47.96 -25.19 1.27 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.437 1.086 . . . . 0.0 111.01 -179.958 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.74 -27.66 69.05 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.502 1.126 . . . . 0.0 110.288 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 88.0 p -72.88 -22.36 60.78 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.51 1.131 . . . . 0.0 109.954 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 126' ' ' HIS . . . . . 0.948 ' CG ' HG11 ' A' ' 108' ' ' VAL . 58.7 m-70 . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 0.0 109.62 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 104' ' ' PHE . . . . . 0.783 ' CD1' ' HG3' ' A' ' 116' ' ' GLN . 8.6 m-85 . . . . . 0 N--CA 1.453 -0.323 0 CA-C-O 120.56 0.219 . . . . 0.0 110.995 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 105' ' ' VAL . . . . . . . . . . . . . 40.5 t -121.18 149.69 24.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.423 1.077 . . . . 0.0 109.298 -179.97 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 106' ' ' CYS . . . . . 0.788 ' O ' ' N ' ' A' ' 110' ' ' THR . 50.7 t -95.54 94.43 7.77 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.433 1.083 . . . . 0.0 108.288 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 28.4 mp0 -50.07 -30.61 11.26 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.472 1.107 . . . . 0.0 110.3 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 108' ' ' VAL . . . . . 0.946 HG11 ' CG ' ' A' ' 126' ' ' HIS . 38.2 t -55.07 -65.56 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.555 1.159 . . . . 0.0 109.373 179.941 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 109' ' ' CYS . . . . . 0.836 ' O ' ' CB ' ' A' ' 110' ' ' THR . 15.4 p -102.44 -44.51 5.35 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.443 1.089 . . . . 0.0 108.279 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 110' ' ' THR . . . . . 0.836 ' CB ' ' O ' ' A' ' 109' ' ' CYS . 14.2 t 119.54 12.79 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 0.0 110.444 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 111' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -66.72 119.14 11.29 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.474 1.109 . . . . 0.0 110.334 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 112' ' ' ALA . . . . . . . . . . . . . . . -92.22 143.66 26.2 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.518 1.136 . . . . 0.0 109.303 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 86.2 m-85 -133.35 157.91 44.31 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.111 . . . . 0.0 111.002 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -86.45 -40.71 15.07 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.563 1.164 . . . . 0.0 109.284 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 115' ' ' ARG . . . . . 0.521 ' O ' ' HB3' ' A' ' 118' ' ' ALA . 14.7 mmt180 -103.41 123.81 47.54 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.5 1.125 . . . . 0.0 110.283 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 116' ' ' GLN . . . . . 0.783 ' HG3' ' CD1' ' A' ' 104' ' ' PHE . 5.7 mp0 -43.02 -56.36 3.36 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.509 1.13 . . . . 0.0 110.281 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 117' ' ' GLU . . . . . 0.453 ' O ' ' HB2' ' A' ' 121' ' ' ARG . 1.0 OUTLIER -42.99 -43.61 4.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.428 1.08 . . . . 0.0 110.218 -179.944 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 118' ' ' ALA . . . . . 0.521 ' HB3' ' O ' ' A' ' 115' ' ' ARG . . . -54.71 -36.23 64.5 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.545 1.153 . . . . 0.0 109.334 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 119' ' ' LEU . . . . . 0.51 ' N ' ' O ' ' A' ' 116' ' ' GLN . 4.9 tp -72.06 -64.85 0.86 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.444 1.09 . . . . 0.0 109.257 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -43.27 -55.02 4.23 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.51 1.131 . . . . 0.0 109.306 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 121' ' ' ARG . . . . . 0.453 ' HB2' ' O ' ' A' ' 117' ' ' GLU . 4.2 mtt-85 -54.94 -33.91 62.69 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.481 1.113 . . . . 0.0 110.354 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 122' ' ' HIS . . . . . 0.474 ' HB3' ' O ' ' A' ' 119' ' ' LEU . 41.8 t60 -69.68 -53.51 18.26 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.546 1.153 . . . . 0.0 109.6 179.953 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 123' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -47.7 -30.04 3.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.461 1.101 . . . . 0.0 111.036 179.92 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 124' ' ' ARG . . . . . 0.549 ' HG2' ' O ' ' A' ' 124' ' ' ARG . 0.1 OUTLIER -62.7 -23.01 66.93 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.548 1.155 . . . . 0.0 110.335 179.976 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 125' ' ' SER . . . . . 0.492 ' N ' ' HD2' ' A' ' 124' ' ' ARG . 97.3 p -74.5 -29.66 61.51 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.488 1.118 . . . . 0.0 109.996 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 126' ' ' HIS . . . . . 0.946 ' CG ' HG11 ' A' ' 108' ' ' VAL . 70.1 m-70 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.522 1.139 . . . . 0.0 109.647 179.922 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 104' ' ' PHE . . . . . 0.616 ' CE1' ' HG3' ' A' ' 116' ' ' GLN . 35.3 m-85 . . . . . 0 N--CA 1.453 -0.299 0 CA-C-O 120.522 0.201 . . . . 0.0 110.978 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 105' ' ' VAL . . . . . . . . . . . . . 94.1 t -134.96 150.0 29.6 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 0.0 109.265 179.959 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 106' ' ' CYS . . . . . 0.719 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 51.0 t -90.15 121.2 31.98 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.45 1.094 . . . . 0.0 108.277 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -72.98 -7.24 50.23 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.509 1.131 . . . . 0.0 110.321 179.954 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 108' ' ' VAL . . . . . 0.887 HG11 ' CG ' ' A' ' 126' ' ' HIS . 24.4 t -85.77 -69.14 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 0.0 109.31 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 109' ' ' CYS . . . . . 0.917 ' O ' HG22 ' A' ' 110' ' ' THR . 31.6 p -92.03 -58.34 2.43 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.476 1.11 . . . . 0.0 108.338 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 110' ' ' THR . . . . . 0.917 HG22 ' O ' ' A' ' 109' ' ' CYS . 4.8 t 128.86 20.83 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.548 1.155 . . . . 0.0 110.429 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 111' ' ' ARG . . . . . 0.423 ' HG3' ' SG ' ' A' ' 109' ' ' CYS . 0.7 OUTLIER -76.14 127.86 33.78 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.554 1.159 . . . . 0.0 110.328 -179.996 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 112' ' ' ALA . . . . . 0.524 ' HA ' ' O ' ' A' ' 104' ' ' PHE . . . -98.29 146.15 25.95 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.136 . . . . 0.0 109.383 179.945 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 90.5 m-85 -136.36 171.19 14.85 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.45 1.094 . . . . 0.0 110.975 -179.955 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -94.19 -39.18 10.69 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.482 1.114 . . . . 0.0 109.306 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 8.7 mmp_? -107.12 124.85 50.28 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.47 1.106 . . . . 0.0 110.263 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 116' ' ' GLN . . . . . 0.616 ' HG3' ' CE1' ' A' ' 104' ' ' PHE . 0.0 OUTLIER -50.14 -33.59 19.42 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 0.0 110.24 -179.993 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 2.2 tt0 -60.94 -41.89 97.14 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.489 1.118 . . . . 0.0 110.258 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -59.77 -26.83 66.02 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.116 . . . . 0.0 109.286 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 119' ' ' LEU . . . . . 0.448 ' O ' ' C ' ' A' ' 120' ' ' LYS . 9.3 tp -76.49 -67.41 0.7 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.61 1.194 . . . . 0.0 109.314 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 120' ' ' LYS . . . . . 0.448 ' C ' ' O ' ' A' ' 119' ' ' LEU . 17.3 tttt -36.35 -56.45 0.78 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.553 1.158 . . . . 0.0 109.299 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 121' ' ' ARG . . . . . 0.414 ' HD2' ' NH1' ' A' ' 124' ' ' ARG . 0.0 OUTLIER -50.68 -49.18 57.9 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.462 1.101 . . . . 0.0 110.295 -179.97 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 122' ' ' HIS . . . . . 0.448 ' N ' ' O ' ' A' ' 119' ' ' LEU . 17.0 t60 -54.28 -48.1 71.6 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.497 1.123 . . . . 0.0 109.618 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 123' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -51.63 -44.38 62.93 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.512 1.132 . . . . 0.0 110.968 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 124' ' ' ARG . . . . . 0.414 ' NH1' ' HD2' ' A' ' 121' ' ' ARG . 0.2 OUTLIER -48.38 -24.22 1.17 Allowed 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.585 1.178 . . . . 0.0 110.316 -179.994 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 53.1 p -69.74 -44.4 70.33 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 109.996 -179.972 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 126' ' ' HIS . . . . . 0.887 ' CG ' HG11 ' A' ' 108' ' ' VAL . 61.5 m-70 . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.534 1.146 . . . . 0.0 109.592 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 104' ' ' PHE . . . . . 0.729 ' CD1' ' HG3' ' A' ' 116' ' ' GLN . 74.5 m-85 . . . . . 0 N--CA 1.454 -0.272 0 CA-C-O 120.46 0.171 . . . . 0.0 111.002 . . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 105' ' ' VAL . . . . . . . . . . . . . 69.6 t -105.43 150.68 7.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.536 0 O-C-N 124.516 1.135 . . . . 0.0 109.255 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 106' ' ' CYS . . . . . 0.666 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 48.5 t -90.04 132.48 35.36 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.118 . . . . 0.0 108.256 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 22.5 mm-40 -82.86 -5.53 59.04 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.465 1.103 . . . . 0.0 110.27 -179.938 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 108' ' ' VAL . . . . . 0.907 HG11 ' CG ' ' A' ' 126' ' ' HIS . 20.2 t -88.7 -66.28 0.86 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.451 1.094 . . . . 0.0 109.372 179.958 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 109' ' ' CYS . . . . . 0.904 ' O ' HG22 ' A' ' 110' ' ' THR . 31.8 p -95.47 -58.84 2.02 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.558 1.161 . . . . 0.0 108.25 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 110' ' ' THR . . . . . 0.904 HG22 ' O ' ' A' ' 109' ' ' CYS . 3.8 t 131.33 16.2 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 110.424 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 111' ' ' ARG . . . . . 0.431 ' HG3' ' SG ' ' A' ' 109' ' ' CYS . 0.8 OUTLIER -71.22 128.45 35.96 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.459 1.1 . . . . 0.0 110.288 -179.925 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 112' ' ' ALA . . . . . 0.445 ' HA ' ' O ' ' A' ' 104' ' ' PHE . . . -95.74 150.81 19.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.542 1.151 . . . . 0.0 109.282 -179.942 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 97.2 m-85 -142.15 166.39 24.83 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.457 1.098 . . . . 0.0 111.0 -179.936 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 114' ' ' ALA . . . . . 0.403 ' O ' ' CE2' ' A' ' 104' ' ' PHE . . . -93.07 -36.09 12.88 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.52 1.138 . . . . 0.0 109.321 179.967 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -108.72 134.1 51.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 110.284 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 116' ' ' GLN . . . . . 0.729 ' HG3' ' CD1' ' A' ' 104' ' ' PHE . 0.8 OUTLIER -56.85 -37.03 70.73 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.464 1.102 . . . . 0.0 110.308 -179.987 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 2.6 tt0 -60.05 -39.36 85.69 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 1.118 . . . . 0.0 110.296 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -60.59 -25.54 66.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.425 1.078 . . . . 0.0 109.274 -179.929 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 119' ' ' LEU . . . . . 0.484 ' O ' ' N ' ' A' ' 122' ' ' HIS . 13.3 tp -81.8 -68.71 0.67 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.358 1.036 . . . . 0.0 109.257 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 120' ' ' LYS . . . . . 0.465 ' C ' ' O ' ' A' ' 119' ' ' LEU . 0.0 OUTLIER -34.61 -54.01 0.54 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.55 1.157 . . . . 0.0 109.368 179.973 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 121' ' ' ARG . . . . . . . . . . . . . 8.9 tpp180 -54.96 -50.36 69.12 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.527 1.142 . . . . 0.0 110.318 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 122' ' ' HIS . . . . . 0.484 ' N ' ' O ' ' A' ' 119' ' ' LEU . 18.1 t60 -50.95 -48.51 60.9 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.543 1.152 . . . . 0.0 109.604 179.961 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 123' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -49.75 -42.32 46.04 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.544 1.153 . . . . 0.0 110.966 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -51.68 -28.56 15.1 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.411 1.069 . . . . 0.0 110.25 -179.946 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 53.1 p -69.28 -27.19 65.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.54 1.15 . . . . 0.0 109.967 -179.947 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 126' ' ' HIS . . . . . 0.907 ' CG ' HG11 ' A' ' 108' ' ' VAL . 39.5 m-70 . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.134 . . . . 0.0 109.595 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 104' ' ' PHE . . . . . 0.668 ' CD1' ' HG2' ' A' ' 116' ' ' GLN . 16.9 m-85 . . . . . 0 N--CA 1.453 -0.325 0 CA-C-O 120.493 0.187 . . . . 0.0 110.974 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 105' ' ' VAL . . . . . 0.414 HG22 ' HB2' ' A' ' 112' ' ' ALA . 55.3 t -114.15 149.59 16.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.516 1.135 . . . . 0.0 109.35 179.937 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 106' ' ' CYS . . . . . 0.735 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 50.3 t -88.09 103.26 15.57 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 108.319 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 6.5 mm-40 -57.92 -23.75 54.8 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.118 . . . . 0.0 110.319 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 108' ' ' VAL . . . . . 0.965 HG11 ' CG ' ' A' ' 126' ' ' HIS . 27.4 t -65.56 -67.1 0.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.423 1.077 . . . . 0.0 109.297 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 109' ' ' CYS . . . . . 0.864 ' O ' HG22 ' A' ' 110' ' ' THR . 15.7 p -99.5 -51.25 3.83 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.486 1.116 . . . . 0.0 108.349 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 110' ' ' THR . . . . . 0.864 HG22 ' O ' ' A' ' 109' ' ' CYS . 5.0 t 130.51 0.73 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.468 1.105 . . . . 0.0 110.378 179.943 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 111' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -56.83 120.99 8.82 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.578 1.174 . . . . 0.0 110.273 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 112' ' ' ALA . . . . . 0.414 ' HB2' HG22 ' A' ' 105' ' ' VAL . . . -94.23 148.08 22.55 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.49 1.119 . . . . 0.0 109.311 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 96.4 m-85 -137.14 150.54 48.02 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.547 1.154 . . . . 0.0 110.991 179.947 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -80.23 -37.2 33.52 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.447 1.092 . . . . 0.0 109.321 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 115' ' ' ARG . . . . . 0.438 ' O ' ' HB3' ' A' ' 118' ' ' ALA . 9.3 mmm-85 -105.79 120.51 41.91 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 110.28 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 116' ' ' GLN . . . . . 0.668 ' HG2' ' CD1' ' A' ' 104' ' ' PHE . 4.2 mt-30 -44.67 -49.99 10.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 0.0 110.298 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -48.17 -40.95 25.61 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.129 . . . . 0.0 110.267 -179.945 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 118' ' ' ALA . . . . . 0.438 ' HB3' ' O ' ' A' ' 115' ' ' ARG . . . -61.17 -30.15 70.23 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 109.321 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 119' ' ' LEU . . . . . 0.445 ' N ' ' O ' ' A' ' 116' ' ' GLN . 5.9 tp -76.95 -63.88 1.26 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.431 1.082 . . . . 0.0 109.24 -179.959 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 13.0 ttpp -41.28 -53.29 3.27 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.566 1.166 . . . . 0.0 109.338 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 121' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -57.31 -40.87 78.76 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.509 1.131 . . . . 0.0 110.315 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 122' ' ' HIS . . . . . 0.425 ' N ' ' O ' ' A' ' 119' ' ' LEU . 25.8 t60 -61.84 -52.13 65.42 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.473 1.108 . . . . 0.0 109.592 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 123' ' ' TYR . . . . . 0.419 ' CE1' HG23 ' A' ' 108' ' ' VAL . 0.1 OUTLIER -47.84 -44.97 29.49 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.515 1.135 . . . . 0.0 111.024 179.973 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -44.7 -48.15 10.66 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.546 1.154 . . . . 0.0 110.339 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 83.6 p -48.09 -46.25 33.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.548 1.155 . . . . 0.0 109.966 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 126' ' ' HIS . . . . . 0.965 ' CG ' HG11 ' A' ' 108' ' ' VAL . 58.3 m-70 . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.502 1.126 . . . . 0.0 109.57 -179.951 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 104' ' ' PHE . . . . . 0.783 ' CE1' ' NE2' ' A' ' 116' ' ' GLN . 16.1 m-85 . . . . . 0 N--CA 1.454 -0.258 0 CA-C-O 120.527 0.204 . . . . 0.0 110.975 . . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 105' ' ' VAL . . . . . 0.612 HG13 ' O ' ' A' ' 110' ' ' THR . 81.8 t -122.01 147.91 25.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.451 1.095 . . . . 0.0 109.317 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 106' ' ' CYS . . . . . 0.71 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 53.9 t -86.76 101.01 12.91 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 0.0 108.326 179.965 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 31.6 mm-40 -56.31 -24.85 46.18 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.487 1.117 . . . . 0.0 110.332 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 108' ' ' VAL . . . . . 0.967 HG11 ' CG ' ' A' ' 126' ' ' HIS . 24.2 t -64.46 -65.94 0.51 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.454 1.096 . . . . 0.0 109.309 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 109' ' ' CYS . . . . . 0.864 ' O ' HG22 ' A' ' 110' ' ' THR . 15.0 p -100.91 -51.21 3.61 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.551 1.157 . . . . 0.0 108.243 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 110' ' ' THR . . . . . 0.864 HG22 ' O ' ' A' ' 109' ' ' CYS . 3.9 t 132.54 -7.21 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.504 1.127 . . . . 0.0 110.374 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 111' ' ' ARG . . . . . 0.403 ' HB2' ' SG ' ' A' ' 109' ' ' CYS . 0.1 OUTLIER -48.79 122.15 5.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.508 1.13 . . . . 0.0 110.307 -179.973 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 112' ' ' ALA . . . . . . . . . . . . . . . -97.05 146.25 25.19 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.563 1.164 . . . . 0.0 109.314 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 96.6 m-85 -135.31 150.93 50.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.102 . . . . 0.0 111.043 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -80.74 -37.17 30.98 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.534 1.146 . . . . 0.0 109.308 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 115' ' ' ARG . . . . . 0.481 ' O ' ' HB3' ' A' ' 118' ' ' ALA . 0.4 OUTLIER -104.5 123.23 47.12 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.535 1.147 . . . . 0.0 110.302 179.994 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 116' ' ' GLN . . . . . 0.783 ' NE2' ' CE1' ' A' ' 104' ' ' PHE . 6.5 mt-30 -46.57 -51.11 16.31 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.471 1.107 . . . . 0.0 110.299 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 1.7 tt0 -49.11 -38.86 26.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 0.0 110.302 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 118' ' ' ALA . . . . . 0.481 ' HB3' ' O ' ' A' ' 115' ' ' ARG . . . -62.35 -30.38 71.14 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 109.248 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 119' ' ' LEU . . . . . 0.447 ' O ' ' HB3' ' A' ' 122' ' ' HIS . 5.6 tp -76.47 -63.42 1.34 Allowed 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.569 1.168 . . . . 0.0 109.294 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 1.3 tptm -42.03 -58.35 2.12 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.452 1.095 . . . . 0.0 109.319 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 121' ' ' ARG . . . . . 0.551 ' HA ' HH21 ' A' ' 124' ' ' ARG . 0.0 OUTLIER -51.18 -40.42 58.6 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.5 1.125 . . . . 0.0 110.304 179.95 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 122' ' ' HIS . . . . . 0.447 ' HB3' ' O ' ' A' ' 119' ' ' LEU . 25.6 t60 -63.39 -53.13 57.32 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.459 1.1 . . . . 0.0 109.564 -179.956 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 123' ' ' TYR . . . . . 0.451 ' CE1' HG23 ' A' ' 108' ' ' VAL . 0.1 OUTLIER -47.25 -43.66 22.22 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.138 . . . . 0.0 111.012 -179.979 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 124' ' ' ARG . . . . . 0.551 HH21 ' HA ' ' A' ' 121' ' ' ARG . 0.4 OUTLIER -45.69 -47.05 15.15 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 0.0 110.242 -179.951 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 87.8 p -49.54 -43.68 45.98 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.508 1.13 . . . . 0.0 109.989 -179.948 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 126' ' ' HIS . . . . . 0.967 ' CG ' HG11 ' A' ' 108' ' ' VAL . 60.0 m-70 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.514 1.134 . . . . 0.0 109.599 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 104' ' ' PHE . . . . . 0.894 ' CE1' ' CG ' ' A' ' 116' ' ' GLN . 53.4 m-85 . . . . . 0 N--CA 1.453 -0.313 0 CA-C-O 120.56 0.219 . . . . 0.0 111.046 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 105' ' ' VAL . . . . . 0.411 ' HA ' ' O ' ' A' ' 111' ' ' ARG . 79.0 t -121.06 150.25 24.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.504 1.127 . . . . 0.0 109.282 -179.958 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 106' ' ' CYS . . . . . 0.768 ' O ' ' HA ' ' A' ' 110' ' ' THR . 45.2 t -97.49 128.84 44.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.438 1.086 . . . . 0.0 108.29 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 37.3 mm-40 -78.2 4.56 12.33 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.507 1.129 . . . . 0.0 110.265 -179.96 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 108' ' ' VAL . . . . . 0.895 HG11 ' CG ' ' A' ' 126' ' ' HIS . 49.9 t -102.19 -69.46 0.81 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.45 1.094 . . . . 0.0 109.319 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 109' ' ' CYS . . . . . 0.906 ' SG ' ' HB2' ' A' ' 111' ' ' ARG . 20.9 p -103.31 25.46 9.53 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.509 1.131 . . . . 0.0 108.254 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 110' ' ' THR . . . . . 0.768 ' HA ' ' O ' ' A' ' 106' ' ' CYS . 5.6 p 37.82 27.64 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.107 . . . . 0.0 110.365 179.955 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 111' ' ' ARG . . . . . 0.906 ' HB2' ' SG ' ' A' ' 109' ' ' CYS . 0.0 OUTLIER -74.65 141.12 44.64 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.462 1.101 . . . . 0.0 110.281 179.987 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 112' ' ' ALA . . . . . 0.547 ' HA ' ' O ' ' A' ' 104' ' ' PHE . . . -110.79 151.83 27.34 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.502 1.126 . . . . 0.0 109.277 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 97.4 m-85 -142.72 170.0 16.52 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 111.013 -179.961 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -93.48 -37.53 11.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.438 1.086 . . . . 0.0 109.284 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 115' ' ' ARG . . . . . 0.424 ' N ' ' HD2' ' A' ' 115' ' ' ARG . 0.0 OUTLIER -107.92 149.66 28.04 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.482 1.114 . . . . 0.0 110.298 -179.988 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 116' ' ' GLN . . . . . 0.894 ' CG ' ' CE1' ' A' ' 104' ' ' PHE . 3.6 mt-30 -67.08 -36.71 82.58 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.425 1.078 . . . . 0.0 110.295 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -61.0 -38.7 86.95 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.5 1.125 . . . . 0.0 110.296 -179.96 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -59.09 -27.45 65.57 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.5 1.125 . . . . 0.0 109.351 179.951 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 119' ' ' LEU . . . . . 0.431 ' O ' ' C ' ' A' ' 120' ' ' LYS . 8.5 tp -80.41 -68.72 0.65 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.596 1.185 . . . . 0.0 109.323 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 120' ' ' LYS . . . . . 0.431 ' C ' ' O ' ' A' ' 119' ' ' LEU . 0.3 OUTLIER -38.11 -60.87 0.72 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.414 1.071 . . . . 0.0 109.351 179.96 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 121' ' ' ARG . . . . . 0.651 HH11 ' HG3' ' A' ' 121' ' ' ARG . 0.0 OUTLIER -50.41 -46.98 56.67 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.518 1.136 . . . . 0.0 110.34 179.961 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 122' ' ' HIS . . . . . 0.612 ' CE1' ' SG ' ' A' ' 109' ' ' CYS . 15.8 t60 -54.98 -46.67 75.13 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.448 1.092 . . . . 0.0 109.586 179.95 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 123' ' ' TYR . . . . . 0.412 ' C ' ' N ' ' A' ' 125' ' ' SER . 0.2 OUTLIER -55.4 -41.48 72.75 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.135 . . . . 0.0 110.994 -179.96 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 2.7 mmm-85 -52.3 -16.82 0.92 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 110.298 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 125' ' ' SER . . . . . 0.412 ' N ' ' C ' ' A' ' 123' ' ' TYR . 28.0 p -79.55 -40.57 29.22 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.454 1.096 . . . . 0.0 109.976 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 126' ' ' HIS . . . . . 0.895 ' CG ' HG11 ' A' ' 108' ' ' VAL . 42.3 m-70 . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.527 1.142 . . . . 0.0 109.602 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 104' ' ' PHE . . . . . 0.729 ' CD1' ' HG3' ' A' ' 116' ' ' GLN . 31.3 m-85 . . . . . 0 N--CA 1.452 -0.325 0 CA-C-O 120.535 0.207 . . . . 0.0 110.986 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 105' ' ' VAL . . . . . 0.426 ' HA ' ' O ' ' A' ' 111' ' ' ARG . 70.9 t -116.48 150.5 18.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 0.0 109.305 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 106' ' ' CYS . . . . . 0.818 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 42.0 t -93.62 108.12 19.89 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.46 1.1 . . . . 0.0 108.256 -179.92 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 9.0 mp0 -60.66 -21.43 62.8 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.505 1.128 . . . . 0.0 110.266 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 108' ' ' VAL . . . . . 0.949 HG11 ' CG ' ' A' ' 126' ' ' HIS . 42.8 t -64.5 -68.29 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.435 1.085 . . . . 0.0 109.33 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 109' ' ' CYS . . . . . 1.18 ' O ' ' OG1' ' A' ' 110' ' ' THR . 23.7 p -97.86 -45.56 6.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.436 1.085 . . . . 0.0 108.278 179.963 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 110' ' ' THR . . . . . 1.18 ' OG1' ' O ' ' A' ' 109' ' ' CYS . 21.9 p 119.63 19.64 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.56 1.162 . . . . 0.0 110.356 179.95 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 111' ' ' ARG . . . . . 0.426 ' O ' ' HA ' ' A' ' 105' ' ' VAL . 1.2 mtm180 -71.88 137.41 47.45 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.535 1.147 . . . . 0.0 110.254 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 112' ' ' ALA . . . . . . . . . . . . . . . -106.58 132.54 52.46 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.448 1.092 . . . . 0.0 109.242 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 87.7 m-85 -125.99 154.71 42.52 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.503 1.127 . . . . 0.0 111.002 179.977 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -82.58 -41.93 18.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.476 1.11 . . . . 0.0 109.294 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 115' ' ' ARG . . . . . 0.43 ' O ' ' HB3' ' A' ' 118' ' ' ALA . 3.7 mmt180 -101.54 131.42 47.72 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 110.286 -179.919 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 116' ' ' GLN . . . . . 0.729 ' HG3' ' CD1' ' A' ' 104' ' ' PHE . 4.0 mp0 -52.75 -50.17 64.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.123 . . . . 0.0 110.278 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 1.3 tt0 -47.53 -41.43 21.17 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.55 1.156 . . . . 0.0 110.25 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 118' ' ' ALA . . . . . 0.43 ' HB3' ' O ' ' A' ' 115' ' ' ARG . . . -59.27 -28.21 66.53 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.473 1.108 . . . . 0.0 109.273 -179.955 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 119' ' ' LEU . . . . . 0.468 ' O ' ' C ' ' A' ' 120' ' ' LYS . 6.7 tp -81.15 -64.74 1.12 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 109.248 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 120' ' ' LYS . . . . . 0.468 ' C ' ' O ' ' A' ' 119' ' ' LEU . 0.0 OUTLIER -35.29 -60.4 0.48 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.146 . . . . 0.0 109.331 -179.969 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 121' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -52.84 -49.62 65.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.534 1.146 . . . . 0.0 110.284 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 122' ' ' HIS . . . . . 0.49 ' O ' ' OG ' ' A' ' 125' ' ' SER . 21.4 t60 -49.86 -50.17 46.57 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.493 1.12 . . . . 0.0 109.612 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 123' ' ' TYR . . . . . 0.455 ' O ' ' N ' ' A' ' 126' ' ' HIS . 0.1 OUTLIER -53.69 -59.14 4.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.485 1.116 . . . . 0.0 111.011 -179.994 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 124' ' ' ARG . . . . . 0.451 ' HG2' ' N ' ' A' ' 125' ' ' SER . 0.1 OUTLIER -43.39 -38.45 2.75 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.462 1.102 . . . . 0.0 110.294 179.997 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 125' ' ' SER . . . . . 0.49 ' OG ' ' O ' ' A' ' 122' ' ' HIS . 16.6 p -57.18 -40.09 76.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.547 1.155 . . . . 0.0 110.016 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 126' ' ' HIS . . . . . 0.949 ' CG ' HG11 ' A' ' 108' ' ' VAL . 28.9 m-70 . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.504 1.127 . . . . 0.0 109.636 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 104' ' ' PHE . . . . . 0.629 ' CD1' ' HG2' ' A' ' 116' ' ' GLN . 21.0 m-85 . . . . . 0 N--CA 1.453 -0.311 0 CA-C-O 120.535 0.207 . . . . 0.0 110.993 . . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 105' ' ' VAL . . . . . . . . . . . . . 78.2 t -132.97 150.27 32.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.471 1.107 . . . . 0.0 109.308 179.961 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 106' ' ' CYS . . . . . 0.899 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 42.0 t -98.31 98.73 9.94 Favored 'General case' 0 C--N 1.327 -0.401 0 O-C-N 124.421 1.076 . . . . 0.0 108.323 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 53.3 mm-40 -52.38 -18.47 1.63 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 110.332 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 108' ' ' VAL . . . . . 0.928 HG11 ' CG ' ' A' ' 126' ' ' HIS . 53.9 t -66.78 -73.19 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.449 1.093 . . . . 0.0 109.277 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 109' ' ' CYS . . . . . 0.999 ' O ' ' OG1' ' A' ' 110' ' ' THR . 22.7 p -95.43 -23.91 16.92 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 108.345 179.949 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 110' ' ' THR . . . . . 0.999 ' OG1' ' O ' ' A' ' 109' ' ' CYS . 27.0 p 93.29 22.51 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.467 1.104 . . . . 0.0 110.425 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 111' ' ' ARG . . . . . 0.553 ' HB2' ' SG ' ' A' ' 109' ' ' CYS . 0.2 OUTLIER -78.36 129.31 34.83 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.453 1.096 . . . . 0.0 110.3 -179.987 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 112' ' ' ALA . . . . . 0.427 ' HA ' ' O ' ' A' ' 104' ' ' PHE . . . -98.54 139.6 34.04 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.534 1.146 . . . . 0.0 109.331 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 90.4 m-85 -128.99 158.68 38.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.469 1.106 . . . . 0.0 110.994 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -82.97 -43.65 16.18 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.47 1.106 . . . . 0.0 109.309 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 115' ' ' ARG . . . . . 0.483 ' HD3' ' HB2' ' A' ' 118' ' ' ALA . 0.0 OUTLIER -103.05 125.77 49.94 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.434 1.084 . . . . 0.0 110.197 -179.974 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 116' ' ' GLN . . . . . 0.629 ' HG2' ' CD1' ' A' ' 104' ' ' PHE . 0.2 OUTLIER -48.94 -42.26 36.74 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 110.32 179.924 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -52.17 -43.71 64.26 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.545 1.153 . . . . 0.0 110.232 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 118' ' ' ALA . . . . . 0.483 ' HB2' ' HD3' ' A' ' 115' ' ' ARG . . . -59.22 -26.59 64.99 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.437 1.086 . . . . 0.0 109.3 -179.962 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 119' ' ' LEU . . . . . 0.475 ' O ' ' C ' ' A' ' 120' ' ' LYS . 11.5 tp -81.33 -65.9 0.95 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.124 . . . . 0.0 109.354 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 120' ' ' LYS . . . . . 0.475 ' C ' ' O ' ' A' ' 119' ' ' LEU . 10.9 ttpp -34.23 -61.87 0.35 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.433 1.083 . . . . 0.0 109.274 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 121' ' ' ARG . . . . . 0.414 HH22 ' HB3' ' A' ' 124' ' ' ARG . 0.0 OUTLIER -53.26 -47.54 69.0 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.144 . . . . 0.0 110.361 179.919 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 122' ' ' HIS . . . . . 0.593 ' O ' ' OG ' ' A' ' 125' ' ' SER . 19.2 t60 -51.37 -48.62 62.45 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.48 1.113 . . . . 0.0 109.57 -179.946 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 123' ' ' TYR . . . . . 0.43 ' O ' ' N ' ' A' ' 126' ' ' HIS . 0.1 OUTLIER -56.29 -58.02 9.76 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.134 . . . . 0.0 110.947 -179.992 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 124' ' ' ARG . . . . . 0.414 ' HB3' HH22 ' A' ' 121' ' ' ARG . 2.3 mmm-85 -46.02 -31.49 2.3 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.533 1.146 . . . . 0.0 110.34 -179.955 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 125' ' ' SER . . . . . 0.593 ' OG ' ' O ' ' A' ' 122' ' ' HIS . 16.9 p -63.93 -39.27 93.78 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.459 1.099 . . . . 0.0 110.051 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 126' ' ' HIS . . . . . 0.928 ' CG ' HG11 ' A' ' 108' ' ' VAL . 29.7 m-70 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.519 1.137 . . . . 0.0 109.584 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 104' ' ' PHE . . . . . 0.69 ' CD1' ' HG2' ' A' ' 116' ' ' GLN . 8.6 m-85 . . . . . 0 N--CA 1.453 -0.295 0 CA-C-O 120.554 0.216 . . . . 0.0 110.998 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 105' ' ' VAL . . . . . . . . . . . . . 73.1 t -129.24 149.28 33.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.483 1.115 . . . . 0.0 109.347 179.948 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 106' ' ' CYS . . . . . 0.917 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 31.6 t -97.8 88.18 4.23 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 108.275 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 11.4 mm-40 -41.54 -27.81 0.11 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.459 1.099 . . . . 0.0 110.315 179.941 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 108' ' ' VAL . . . . . 0.985 HG11 ' CG ' ' A' ' 126' ' ' HIS . 73.3 t -56.45 -73.08 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.495 1.122 . . . . 0.0 109.326 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 109' ' ' CYS . . . . . 0.803 ' C ' HG23 ' A' ' 110' ' ' THR . 12.5 p -103.24 -2.01 27.93 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 108.366 179.926 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 110' ' ' THR . . . . . 0.857 ' N ' ' O ' ' A' ' 106' ' ' CYS . 1.4 p 73.61 22.48 2.61 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 110.394 179.948 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 111' ' ' ARG . . . . . 0.6 ' HB2' ' SG ' ' A' ' 109' ' ' CYS . 0.0 OUTLIER -71.06 125.75 27.73 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.495 1.122 . . . . 0.0 110.259 -179.957 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 112' ' ' ALA . . . . . . . . . . . . . . . -99.28 139.84 34.34 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.471 1.107 . . . . 0.0 109.331 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 86.0 m-85 -130.97 155.67 46.4 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.552 1.158 . . . . 0.0 110.998 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -83.16 -38.38 22.44 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.467 1.104 . . . . 0.0 109.293 179.947 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 115' ' ' ARG . . . . . 0.497 ' O ' ' HB3' ' A' ' 118' ' ' ALA . 4.9 mmt180 -104.36 122.82 46.26 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.541 1.151 . . . . 0.0 110.306 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 116' ' ' GLN . . . . . 0.69 ' HG2' ' CD1' ' A' ' 104' ' ' PHE . 3.6 mm-40 -46.39 -50.61 16.33 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 110.366 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 117' ' ' GLU . . . . . 0.411 ' O ' ' HB2' ' A' ' 121' ' ' ARG . 0.4 OUTLIER -48.49 -36.94 16.22 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.544 1.152 . . . . 0.0 110.258 -179.994 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 118' ' ' ALA . . . . . 0.497 ' HB3' ' O ' ' A' ' 115' ' ' ARG . . . -63.0 -30.15 71.38 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.495 1.122 . . . . 0.0 109.267 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 119' ' ' LEU . . . . . 0.455 ' N ' ' O ' ' A' ' 116' ' ' GLN . 9.5 tp -76.56 -65.74 0.9 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.561 1.163 . . . . 0.0 109.293 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 120' ' ' LYS . . . . . 0.408 ' C ' ' O ' ' A' ' 119' ' ' LEU . 0.2 OUTLIER -39.57 -59.92 1.04 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 109.314 179.975 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 121' ' ' ARG . . . . . 0.411 ' HB2' ' O ' ' A' ' 117' ' ' GLU . 0.1 OUTLIER -52.71 -43.46 65.66 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.575 1.172 . . . . 0.0 110.273 -179.933 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 122' ' ' HIS . . . . . 0.429 ' HB3' ' O ' ' A' ' 119' ' ' LEU . 51.4 t60 -57.67 -53.6 56.34 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.545 1.153 . . . . 0.0 109.602 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 123' ' ' TYR . . . . . 0.511 ' CE1' HG23 ' A' ' 108' ' ' VAL . 0.1 OUTLIER -50.41 -31.71 15.66 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.544 1.152 . . . . 0.0 111.054 179.99 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -68.14 -22.9 64.84 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.459 1.099 . . . . 0.0 110.351 179.939 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 55.8 p -76.43 -23.47 53.96 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.541 1.151 . . . . 0.0 110.014 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 126' ' ' HIS . . . . . 0.985 ' CG ' HG11 ' A' ' 108' ' ' VAL . 37.6 m-70 . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.537 1.148 . . . . 0.0 109.561 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 110.261 -0.274 . . . . 0.0 110.261 . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -179.08 164.03 1.38 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.553 1.158 . . . . 0.0 110.1 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 104' ' ' PHE . . . . . 0.847 ' CD1' ' HG2' ' A' ' 116' ' ' GLN . 22.7 m-85 -94.04 83.51 4.33 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.539 1.15 . . . . 0.0 111.021 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 105' ' ' VAL . . . . . 0.64 HG13 ' O ' ' A' ' 110' ' ' THR . 41.4 t -111.4 148.12 14.89 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.495 1.122 . . . . 0.0 109.275 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 106' ' ' CYS . . . . . 0.683 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 50.8 t -86.41 111.75 20.81 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.608 1.193 . . . . 0.0 108.276 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 13.0 mm-40 -64.5 -25.28 67.92 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.462 1.102 . . . . 0.0 110.278 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 108' ' ' VAL . . . . . 0.948 HG11 ' CG ' ' A' ' 126' ' ' HIS . 24.5 t -63.85 -64.07 0.75 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.508 1.13 . . . . 0.0 109.305 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 109' ' ' CYS . . . . . 0.931 ' O ' ' HB ' ' A' ' 110' ' ' THR . 16.8 p -103.73 -53.81 2.7 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 108.358 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 110' ' ' THR . . . . . 0.931 ' HB ' ' O ' ' A' ' 109' ' ' CYS . 10.8 t 135.55 -9.66 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.557 1.161 . . . . 0.0 110.393 179.928 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 111' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -45.99 119.55 2.31 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.515 1.134 . . . . 0.0 110.291 -179.958 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 112' ' ' ALA . . . . . 0.491 ' HB2' HG22 ' A' ' 105' ' ' VAL . . . -94.26 148.37 22.27 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.36 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 113' ' ' PHE . . . . . 0.484 ' O ' ' HB2' ' A' ' 104' ' ' PHE . 96.1 m-85 -137.6 140.53 41.01 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.421 1.076 . . . . 0.0 111.006 -179.958 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -72.27 -35.07 68.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 109.342 179.963 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 115' ' ' ARG . . . . . 0.531 ' O ' ' HB3' ' A' ' 118' ' ' ALA . 2.0 mmm-85 -105.77 120.52 41.91 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.533 1.145 . . . . 0.0 110.282 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 116' ' ' GLN . . . . . 0.847 ' HG2' ' CD1' ' A' ' 104' ' ' PHE . 0.8 OUTLIER -45.99 -51.22 13.88 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.47 1.106 . . . . 0.0 110.244 179.979 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 2.0 tt0 -49.99 -35.16 23.45 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.146 . . . . 0.0 110.327 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 118' ' ' ALA . . . . . 0.531 ' HB3' ' O ' ' A' ' 115' ' ' ARG . . . -65.22 -27.07 68.41 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.46 1.1 . . . . 0.0 109.297 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 119' ' ' LEU . . . . . 0.568 ' O ' ' N ' ' A' ' 122' ' ' HIS . 7.1 tp -78.91 -64.75 1.11 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.532 1.145 . . . . 0.0 109.298 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.37 -49.07 3.81 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 109.287 -179.956 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 121' ' ' ARG . . . . . . . . . . . . . 30.7 ttp180 -60.22 -32.62 71.29 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.519 1.137 . . . . 0.0 110.302 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 122' ' ' HIS . . . . . 0.568 ' N ' ' O ' ' A' ' 119' ' ' LEU . 41.0 t60 -69.12 -53.06 22.18 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.434 1.084 . . . . 0.0 109.587 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 123' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -47.96 -25.19 1.27 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.437 1.086 . . . . 0.0 111.01 -179.958 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 124' ' ' ARG . . . . . 0.488 ' CZ ' ' O ' ' A' ' 128' ' ' ASN . 0.0 OUTLIER -64.74 -27.66 69.05 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.502 1.126 . . . . 0.0 110.288 -179.972 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 88.0 p -72.88 -22.36 60.78 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.51 1.131 . . . . 0.0 109.954 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 126' ' ' HIS . . . . . 0.948 ' CG ' HG11 ' A' ' 108' ' ' VAL . 58.7 m-70 -82.93 4.08 27.26 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 0.0 109.62 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 127' ' ' THR . . . . . . . . . . . . . 1.6 p -131.67 -80.17 0.51 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.488 1.118 . . . . 0.0 110.373 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 128' ' ' ASN . . . . . 0.488 ' O ' ' CZ ' ' A' ' 124' ' ' ARG . 37.1 t-20 -152.86 97.56 2.23 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.515 1.134 . . . . 0.0 109.353 179.957 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 129' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -173.09 83.0 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.531 1.144 . . . . 0.0 110.3 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 130' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.52 1.138 . . . . 0.0 109.323 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 18.8 mmm180 . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 110.274 -0.269 . . . . 0.0 110.274 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -153.23 165.81 34.53 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.538 1.149 . . . . 0.0 109.962 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 104' ' ' PHE . . . . . 0.783 ' CD1' ' HG3' ' A' ' 116' ' ' GLN . 8.6 m-85 -73.41 89.58 1.64 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 110.995 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 105' ' ' VAL . . . . . . . . . . . . . 40.5 t -121.18 149.69 24.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.423 1.077 . . . . 0.0 109.298 -179.97 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 106' ' ' CYS . . . . . 0.788 ' O ' ' N ' ' A' ' 110' ' ' THR . 50.7 t -95.54 94.43 7.77 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.433 1.083 . . . . 0.0 108.288 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 28.4 mp0 -50.07 -30.61 11.26 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.472 1.107 . . . . 0.0 110.3 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 108' ' ' VAL . . . . . 0.946 HG11 ' CG ' ' A' ' 126' ' ' HIS . 38.2 t -55.07 -65.56 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.555 1.159 . . . . 0.0 109.373 179.941 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 109' ' ' CYS . . . . . 0.836 ' O ' ' CB ' ' A' ' 110' ' ' THR . 15.4 p -102.44 -44.51 5.35 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.443 1.089 . . . . 0.0 108.279 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 110' ' ' THR . . . . . 0.836 ' CB ' ' O ' ' A' ' 109' ' ' CYS . 14.2 t 119.54 12.79 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 0.0 110.444 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 111' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -66.72 119.14 11.29 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.474 1.109 . . . . 0.0 110.334 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 112' ' ' ALA . . . . . . . . . . . . . . . -92.22 143.66 26.2 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.518 1.136 . . . . 0.0 109.303 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 86.2 m-85 -133.35 157.91 44.31 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.111 . . . . 0.0 111.002 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -86.45 -40.71 15.07 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.563 1.164 . . . . 0.0 109.284 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 115' ' ' ARG . . . . . 0.521 ' O ' ' HB3' ' A' ' 118' ' ' ALA . 14.7 mmt180 -103.41 123.81 47.54 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.5 1.125 . . . . 0.0 110.283 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 116' ' ' GLN . . . . . 0.783 ' HG3' ' CD1' ' A' ' 104' ' ' PHE . 5.7 mp0 -43.02 -56.36 3.36 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.509 1.13 . . . . 0.0 110.281 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 117' ' ' GLU . . . . . 0.453 ' O ' ' HB2' ' A' ' 121' ' ' ARG . 1.0 OUTLIER -42.99 -43.61 4.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.428 1.08 . . . . 0.0 110.218 -179.944 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 118' ' ' ALA . . . . . 0.521 ' HB3' ' O ' ' A' ' 115' ' ' ARG . . . -54.71 -36.23 64.5 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.545 1.153 . . . . 0.0 109.334 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 119' ' ' LEU . . . . . 0.51 ' N ' ' O ' ' A' ' 116' ' ' GLN . 4.9 tp -72.06 -64.85 0.86 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.444 1.09 . . . . 0.0 109.257 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -43.27 -55.02 4.23 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.51 1.131 . . . . 0.0 109.306 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 121' ' ' ARG . . . . . 0.453 ' HB2' ' O ' ' A' ' 117' ' ' GLU . 4.2 mtt-85 -54.94 -33.91 62.69 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.481 1.113 . . . . 0.0 110.354 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 122' ' ' HIS . . . . . 0.474 ' HB3' ' O ' ' A' ' 119' ' ' LEU . 41.8 t60 -69.68 -53.51 18.26 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.546 1.153 . . . . 0.0 109.6 179.953 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 123' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -47.7 -30.04 3.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.461 1.101 . . . . 0.0 111.036 179.92 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 124' ' ' ARG . . . . . 0.549 ' HG2' ' O ' ' A' ' 124' ' ' ARG . 0.1 OUTLIER -62.7 -23.01 66.93 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.548 1.155 . . . . 0.0 110.335 179.976 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 125' ' ' SER . . . . . 0.492 ' N ' ' HD2' ' A' ' 124' ' ' ARG . 97.3 p -74.5 -29.66 61.51 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.488 1.118 . . . . 0.0 109.996 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 126' ' ' HIS . . . . . 0.946 ' CG ' HG11 ' A' ' 108' ' ' VAL . 70.1 m-70 -76.94 -44.35 31.81 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.522 1.139 . . . . 0.0 109.647 179.922 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 127' ' ' THR . . . . . 0.459 ' C ' ' O ' ' A' ' 126' ' ' HIS . 12.9 m -34.08 -36.06 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.531 1.144 . . . . 0.0 110.398 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 128' ' ' ASN . . . . . 0.467 ' N ' ' O ' ' A' ' 126' ' ' HIS . 0.5 OUTLIER -177.52 103.4 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.536 1.147 . . . . 0.0 109.362 179.971 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 129' ' ' GLU . . . . . . . . . . . . . 1.6 mp0 -62.62 80.79 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.453 1.096 . . . . 0.0 110.346 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 130' ' ' LYS . . . . . 0.424 ' N ' ' O ' ' A' ' 128' ' ' ASN . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.503 1.127 . . . . 0.0 109.249 -179.95 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 110.301 -0.259 . . . . 0.0 110.301 . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 3.6 m -115.34 162.05 17.65 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.51 1.131 . . . . 0.0 109.984 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 104' ' ' PHE . . . . . 0.616 ' CE1' ' HG3' ' A' ' 116' ' ' GLN . 35.3 m-85 -103.12 116.72 33.03 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.473 1.108 . . . . 0.0 110.978 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 105' ' ' VAL . . . . . . . . . . . . . 94.1 t -134.96 150.0 29.6 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 0.0 109.265 179.959 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 106' ' ' CYS . . . . . 0.719 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 51.0 t -90.15 121.2 31.98 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.45 1.094 . . . . 0.0 108.277 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -72.98 -7.24 50.23 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.509 1.131 . . . . 0.0 110.321 179.954 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 108' ' ' VAL . . . . . 0.887 HG11 ' CG ' ' A' ' 126' ' ' HIS . 24.4 t -85.77 -69.14 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 0.0 109.31 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 109' ' ' CYS . . . . . 0.917 ' O ' HG22 ' A' ' 110' ' ' THR . 31.6 p -92.03 -58.34 2.43 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.476 1.11 . . . . 0.0 108.338 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 110' ' ' THR . . . . . 0.917 HG22 ' O ' ' A' ' 109' ' ' CYS . 4.8 t 128.86 20.83 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.548 1.155 . . . . 0.0 110.429 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 111' ' ' ARG . . . . . 0.423 ' HG3' ' SG ' ' A' ' 109' ' ' CYS . 0.7 OUTLIER -76.14 127.86 33.78 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.554 1.159 . . . . 0.0 110.328 -179.996 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 112' ' ' ALA . . . . . 0.524 ' HA ' ' O ' ' A' ' 104' ' ' PHE . . . -98.29 146.15 25.95 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.136 . . . . 0.0 109.383 179.945 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 90.5 m-85 -136.36 171.19 14.85 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.45 1.094 . . . . 0.0 110.975 -179.955 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -94.19 -39.18 10.69 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.482 1.114 . . . . 0.0 109.306 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 8.7 mmp_? -107.12 124.85 50.28 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.47 1.106 . . . . 0.0 110.263 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 116' ' ' GLN . . . . . 0.616 ' HG3' ' CE1' ' A' ' 104' ' ' PHE . 0.0 OUTLIER -50.14 -33.59 19.42 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 0.0 110.24 -179.993 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 2.2 tt0 -60.94 -41.89 97.14 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.489 1.118 . . . . 0.0 110.258 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -59.77 -26.83 66.02 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.116 . . . . 0.0 109.286 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 119' ' ' LEU . . . . . 0.448 ' O ' ' C ' ' A' ' 120' ' ' LYS . 9.3 tp -76.49 -67.41 0.7 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.61 1.194 . . . . 0.0 109.314 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 120' ' ' LYS . . . . . 0.448 ' C ' ' O ' ' A' ' 119' ' ' LEU . 17.3 tttt -36.35 -56.45 0.78 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.553 1.158 . . . . 0.0 109.299 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 121' ' ' ARG . . . . . 0.414 ' HD2' ' NH1' ' A' ' 124' ' ' ARG . 0.0 OUTLIER -50.68 -49.18 57.9 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.462 1.101 . . . . 0.0 110.295 -179.97 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 122' ' ' HIS . . . . . 0.448 ' N ' ' O ' ' A' ' 119' ' ' LEU . 17.0 t60 -54.28 -48.1 71.6 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.497 1.123 . . . . 0.0 109.618 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 123' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -51.63 -44.38 62.93 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.512 1.132 . . . . 0.0 110.968 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 124' ' ' ARG . . . . . 0.414 ' NH1' ' HD2' ' A' ' 121' ' ' ARG . 0.2 OUTLIER -48.38 -24.22 1.17 Allowed 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.585 1.178 . . . . 0.0 110.316 -179.994 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 53.1 p -69.74 -44.4 70.33 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 109.996 -179.972 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 126' ' ' HIS . . . . . 0.887 ' CG ' HG11 ' A' ' 108' ' ' VAL . 61.5 m-70 -61.67 -30.34 70.66 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.534 1.146 . . . . 0.0 109.592 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 127' ' ' THR . . . . . 0.413 ' OG1' ' HA ' ' A' ' 124' ' ' ARG . 0.9 OUTLIER -40.02 -27.83 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 110.385 -179.997 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 128' ' ' ASN . . . . . 0.445 ' OD1' ' N ' ' A' ' 129' ' ' GLU . 2.3 p30 -134.08 -48.59 0.79 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.536 1.148 . . . . 0.0 109.258 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 129' ' ' GLU . . . . . 0.445 ' N ' ' OD1' ' A' ' 128' ' ' ASN . 0.7 OUTLIER -39.17 -36.44 0.32 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.505 1.128 . . . . 0.0 110.288 -179.88 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 130' ' ' LYS . . . . . . . . . . . . . 6.4 ttpt . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.14 . . . . 0.0 109.318 179.954 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 4.3 mpt_? . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 110.314 -0.254 . . . . 0.0 110.314 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -176.04 165.35 2.9 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.46 1.1 . . . . 0.0 109.973 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 104' ' ' PHE . . . . . 0.729 ' CD1' ' HG3' ' A' ' 116' ' ' GLN . 74.5 m-85 -111.46 92.06 3.89 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.458 1.099 . . . . 0.0 111.002 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 105' ' ' VAL . . . . . . . . . . . . . 69.6 t -105.43 150.68 7.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.536 0 O-C-N 124.516 1.135 . . . . 0.0 109.255 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 106' ' ' CYS . . . . . 0.666 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 48.5 t -90.04 132.48 35.36 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.118 . . . . 0.0 108.256 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 22.5 mm-40 -82.86 -5.53 59.04 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.465 1.103 . . . . 0.0 110.27 -179.938 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 108' ' ' VAL . . . . . 0.907 HG11 ' CG ' ' A' ' 126' ' ' HIS . 20.2 t -88.7 -66.28 0.86 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.451 1.094 . . . . 0.0 109.372 179.958 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 109' ' ' CYS . . . . . 0.904 ' O ' HG22 ' A' ' 110' ' ' THR . 31.8 p -95.47 -58.84 2.02 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.558 1.161 . . . . 0.0 108.25 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 110' ' ' THR . . . . . 0.904 HG22 ' O ' ' A' ' 109' ' ' CYS . 3.8 t 131.33 16.2 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 110.424 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 111' ' ' ARG . . . . . 0.431 ' HG3' ' SG ' ' A' ' 109' ' ' CYS . 0.8 OUTLIER -71.22 128.45 35.96 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.459 1.1 . . . . 0.0 110.288 -179.925 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 112' ' ' ALA . . . . . 0.445 ' HA ' ' O ' ' A' ' 104' ' ' PHE . . . -95.74 150.81 19.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.542 1.151 . . . . 0.0 109.282 -179.942 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 97.2 m-85 -142.15 166.39 24.83 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.457 1.098 . . . . 0.0 111.0 -179.936 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 114' ' ' ALA . . . . . 0.403 ' O ' ' CE2' ' A' ' 104' ' ' PHE . . . -93.07 -36.09 12.88 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.52 1.138 . . . . 0.0 109.321 179.967 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -108.72 134.1 51.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 110.284 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 116' ' ' GLN . . . . . 0.729 ' HG3' ' CD1' ' A' ' 104' ' ' PHE . 0.8 OUTLIER -56.85 -37.03 70.73 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.464 1.102 . . . . 0.0 110.308 -179.987 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 2.6 tt0 -60.05 -39.36 85.69 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 1.118 . . . . 0.0 110.296 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -60.59 -25.54 66.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.425 1.078 . . . . 0.0 109.274 -179.929 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 119' ' ' LEU . . . . . 0.484 ' O ' ' N ' ' A' ' 122' ' ' HIS . 13.3 tp -81.8 -68.71 0.67 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.358 1.036 . . . . 0.0 109.257 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 120' ' ' LYS . . . . . 0.465 ' C ' ' O ' ' A' ' 119' ' ' LEU . 0.0 OUTLIER -34.61 -54.01 0.54 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.55 1.157 . . . . 0.0 109.368 179.973 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 121' ' ' ARG . . . . . . . . . . . . . 8.9 tpp180 -54.96 -50.36 69.12 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.527 1.142 . . . . 0.0 110.318 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 122' ' ' HIS . . . . . 0.484 ' N ' ' O ' ' A' ' 119' ' ' LEU . 18.1 t60 -50.95 -48.51 60.9 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.543 1.152 . . . . 0.0 109.604 179.961 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 123' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -49.75 -42.32 46.04 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.544 1.153 . . . . 0.0 110.966 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -51.68 -28.56 15.1 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.411 1.069 . . . . 0.0 110.25 -179.946 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 53.1 p -69.28 -27.19 65.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.54 1.15 . . . . 0.0 109.967 -179.947 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 126' ' ' HIS . . . . . 0.907 ' CG ' HG11 ' A' ' 108' ' ' VAL . 39.5 m-70 -76.08 1.56 15.26 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.134 . . . . 0.0 109.595 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 127' ' ' THR . . . . . . . . . . . . . 36.7 p -127.48 -100.25 0.36 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.532 1.145 . . . . 0.0 110.37 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 128' ' ' ASN . . . . . . . . . . . . . 29.2 t-20 177.44 96.07 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.587 1.179 . . . . 0.0 109.286 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 129' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -164.51 82.91 0.4 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.5 1.125 . . . . 0.0 110.228 179.969 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 130' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.562 1.164 . . . . 0.0 109.285 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 102' ' ' ARG . . . . . 0.404 ' N ' ' HD2' ' A' ' 102' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 110.321 -0.252 . . . . 0.0 110.321 . . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -124.35 167.95 13.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.53 1.144 . . . . 0.0 110.079 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 104' ' ' PHE . . . . . 0.668 ' CD1' ' HG2' ' A' ' 116' ' ' GLN . 16.9 m-85 -81.79 88.42 6.3 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.5 1.125 . . . . 0.0 110.974 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 105' ' ' VAL . . . . . 0.414 HG22 ' HB2' ' A' ' 112' ' ' ALA . 55.3 t -114.15 149.59 16.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.516 1.135 . . . . 0.0 109.35 179.937 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 106' ' ' CYS . . . . . 0.735 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 50.3 t -88.09 103.26 15.57 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 108.319 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 6.5 mm-40 -57.92 -23.75 54.8 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.118 . . . . 0.0 110.319 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 108' ' ' VAL . . . . . 0.965 HG11 ' CG ' ' A' ' 126' ' ' HIS . 27.4 t -65.56 -67.1 0.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.423 1.077 . . . . 0.0 109.297 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 109' ' ' CYS . . . . . 0.864 ' O ' HG22 ' A' ' 110' ' ' THR . 15.7 p -99.5 -51.25 3.83 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.486 1.116 . . . . 0.0 108.349 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 110' ' ' THR . . . . . 0.864 HG22 ' O ' ' A' ' 109' ' ' CYS . 5.0 t 130.51 0.73 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.468 1.105 . . . . 0.0 110.378 179.943 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 111' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -56.83 120.99 8.82 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.578 1.174 . . . . 0.0 110.273 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 112' ' ' ALA . . . . . 0.414 ' HB2' HG22 ' A' ' 105' ' ' VAL . . . -94.23 148.08 22.55 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.49 1.119 . . . . 0.0 109.311 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 96.4 m-85 -137.14 150.54 48.02 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.547 1.154 . . . . 0.0 110.991 179.947 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -80.23 -37.2 33.52 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.447 1.092 . . . . 0.0 109.321 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 115' ' ' ARG . . . . . 0.438 ' O ' ' HB3' ' A' ' 118' ' ' ALA . 9.3 mmm-85 -105.79 120.51 41.91 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 110.28 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 116' ' ' GLN . . . . . 0.668 ' HG2' ' CD1' ' A' ' 104' ' ' PHE . 4.2 mt-30 -44.67 -49.99 10.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 0.0 110.298 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -48.17 -40.95 25.61 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.129 . . . . 0.0 110.267 -179.945 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 118' ' ' ALA . . . . . 0.438 ' HB3' ' O ' ' A' ' 115' ' ' ARG . . . -61.17 -30.15 70.23 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 109.321 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 119' ' ' LEU . . . . . 0.445 ' N ' ' O ' ' A' ' 116' ' ' GLN . 5.9 tp -76.95 -63.88 1.26 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.431 1.082 . . . . 0.0 109.24 -179.959 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 13.0 ttpp -41.28 -53.29 3.27 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.566 1.166 . . . . 0.0 109.338 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 121' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -57.31 -40.87 78.76 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.509 1.131 . . . . 0.0 110.315 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 122' ' ' HIS . . . . . 0.425 ' N ' ' O ' ' A' ' 119' ' ' LEU . 25.8 t60 -61.84 -52.13 65.42 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.473 1.108 . . . . 0.0 109.592 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 123' ' ' TYR . . . . . 0.419 ' CE1' HG23 ' A' ' 108' ' ' VAL . 0.1 OUTLIER -47.84 -44.97 29.49 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.515 1.135 . . . . 0.0 111.024 179.973 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 124' ' ' ARG . . . . . 0.438 ' O ' ' CB ' ' A' ' 127' ' ' THR . 0.0 OUTLIER -44.7 -48.15 10.66 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.546 1.154 . . . . 0.0 110.339 179.99 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 83.6 p -48.09 -46.25 33.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.548 1.155 . . . . 0.0 109.966 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 126' ' ' HIS . . . . . 0.965 ' CG ' HG11 ' A' ' 108' ' ' VAL . 58.3 m-70 -58.23 -42.75 86.99 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.502 1.126 . . . . 0.0 109.57 -179.951 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 127' ' ' THR . . . . . 0.458 ' C ' ' O ' ' A' ' 126' ' ' HIS . 3.3 m -34.2 -36.48 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.423 1.077 . . . . 0.0 110.383 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 128' ' ' ASN . . . . . 0.458 ' N ' ' O ' ' A' ' 126' ' ' HIS . 2.1 t-20 177.59 111.27 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.605 1.19 . . . . 0.0 109.291 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 129' ' ' GLU . . . . . 0.444 ' OE1' ' N ' ' A' ' 130' ' ' LYS . 9.8 tm-20 -68.89 -63.66 1.02 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.458 1.099 . . . . 0.0 110.3 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 130' ' ' LYS . . . . . 0.444 ' N ' ' OE1' ' A' ' 129' ' ' GLU . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.435 0 O-C-N 124.487 1.117 . . . . 0.0 109.292 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 3.0 ttp85 . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 110.317 -0.253 . . . . 0.0 110.317 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -172.52 167.16 5.58 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.485 1.116 . . . . 0.0 109.973 -179.946 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 104' ' ' PHE . . . . . 0.783 ' CE1' ' NE2' ' A' ' 116' ' ' GLN . 16.1 m-85 -81.66 97.41 7.88 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.131 . . . . 0.0 110.975 -179.956 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 105' ' ' VAL . . . . . 0.612 HG13 ' O ' ' A' ' 110' ' ' THR . 81.8 t -122.01 147.91 25.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.451 1.095 . . . . 0.0 109.317 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 106' ' ' CYS . . . . . 0.71 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 53.9 t -86.76 101.01 12.91 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 0.0 108.326 179.965 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 31.6 mm-40 -56.31 -24.85 46.18 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.487 1.117 . . . . 0.0 110.332 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 108' ' ' VAL . . . . . 0.967 HG11 ' CG ' ' A' ' 126' ' ' HIS . 24.2 t -64.46 -65.94 0.51 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.454 1.096 . . . . 0.0 109.309 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 109' ' ' CYS . . . . . 0.864 ' O ' HG22 ' A' ' 110' ' ' THR . 15.0 p -100.91 -51.21 3.61 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.551 1.157 . . . . 0.0 108.243 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 110' ' ' THR . . . . . 0.864 HG22 ' O ' ' A' ' 109' ' ' CYS . 3.9 t 132.54 -7.21 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.504 1.127 . . . . 0.0 110.374 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 111' ' ' ARG . . . . . 0.403 ' HB2' ' SG ' ' A' ' 109' ' ' CYS . 0.1 OUTLIER -48.79 122.15 5.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.508 1.13 . . . . 0.0 110.307 -179.973 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 112' ' ' ALA . . . . . . . . . . . . . . . -97.05 146.25 25.19 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.563 1.164 . . . . 0.0 109.314 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 96.6 m-85 -135.31 150.93 50.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.102 . . . . 0.0 111.043 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -80.74 -37.17 30.98 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.534 1.146 . . . . 0.0 109.308 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 115' ' ' ARG . . . . . 0.481 ' O ' ' HB3' ' A' ' 118' ' ' ALA . 0.4 OUTLIER -104.5 123.23 47.12 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.535 1.147 . . . . 0.0 110.302 179.994 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 116' ' ' GLN . . . . . 0.783 ' NE2' ' CE1' ' A' ' 104' ' ' PHE . 6.5 mt-30 -46.57 -51.11 16.31 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.471 1.107 . . . . 0.0 110.299 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 1.7 tt0 -49.11 -38.86 26.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 0.0 110.302 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 118' ' ' ALA . . . . . 0.481 ' HB3' ' O ' ' A' ' 115' ' ' ARG . . . -62.35 -30.38 71.14 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 109.248 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 119' ' ' LEU . . . . . 0.447 ' O ' ' HB3' ' A' ' 122' ' ' HIS . 5.6 tp -76.47 -63.42 1.34 Allowed 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.569 1.168 . . . . 0.0 109.294 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 1.3 tptm -42.03 -58.35 2.12 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.452 1.095 . . . . 0.0 109.319 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 121' ' ' ARG . . . . . 0.551 ' HA ' HH21 ' A' ' 124' ' ' ARG . 0.0 OUTLIER -51.18 -40.42 58.6 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.5 1.125 . . . . 0.0 110.304 179.95 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 122' ' ' HIS . . . . . 0.447 ' HB3' ' O ' ' A' ' 119' ' ' LEU . 25.6 t60 -63.39 -53.13 57.32 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.459 1.1 . . . . 0.0 109.564 -179.956 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 123' ' ' TYR . . . . . 0.451 ' CE1' HG23 ' A' ' 108' ' ' VAL . 0.1 OUTLIER -47.25 -43.66 22.22 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.138 . . . . 0.0 111.012 -179.979 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 124' ' ' ARG . . . . . 0.551 HH21 ' HA ' ' A' ' 121' ' ' ARG . 0.4 OUTLIER -45.69 -47.05 15.15 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 0.0 110.242 -179.951 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 125' ' ' SER . . . . . 0.465 ' O ' ' CG ' ' A' ' 128' ' ' ASN . 87.8 p -49.54 -43.68 45.98 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.508 1.13 . . . . 0.0 109.989 -179.948 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 126' ' ' HIS . . . . . 0.967 ' CG ' HG11 ' A' ' 108' ' ' VAL . 60.0 m-70 -60.93 -44.03 97.78 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.514 1.134 . . . . 0.0 109.599 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 127' ' ' THR . . . . . 0.489 ' C ' ' O ' ' A' ' 126' ' ' HIS . 2.3 m -30.93 -45.92 0.08 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.493 1.12 . . . . 0.0 110.422 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 128' ' ' ASN . . . . . 0.465 ' CG ' ' O ' ' A' ' 125' ' ' SER . 0.8 OUTLIER -43.75 -59.85 2.05 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.525 1.141 . . . . 0.0 109.295 -179.985 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 129' ' ' GLU . . . . . 0.436 ' N ' ' O ' ' A' ' 126' ' ' HIS . 4.2 mp0 -126.27 -146.29 0.34 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.461 1.101 . . . . 0.0 110.286 -179.955 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 130' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 109.28 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 102' ' ' ARG . . . . . 0.41 ' HG2' ' N ' ' A' ' 103' ' ' SER . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 110.351 -0.24 . . . . 0.0 110.351 . . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 103' ' ' SER . . . . . 0.41 ' N ' ' HG2' ' A' ' 102' ' ' ARG . 1.1 m -158.1 165.21 35.57 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.514 1.134 . . . . 0.0 109.968 179.945 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 104' ' ' PHE . . . . . 0.894 ' CE1' ' CG ' ' A' ' 116' ' ' GLN . 53.4 m-85 -103.36 108.46 19.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.427 1.079 . . . . 0.0 111.046 179.93 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 105' ' ' VAL . . . . . 0.411 ' HA ' ' O ' ' A' ' 111' ' ' ARG . 79.0 t -121.06 150.25 24.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.504 1.127 . . . . 0.0 109.282 -179.958 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 106' ' ' CYS . . . . . 0.768 ' O ' ' HA ' ' A' ' 110' ' ' THR . 45.2 t -97.49 128.84 44.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.438 1.086 . . . . 0.0 108.29 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 37.3 mm-40 -78.2 4.56 12.33 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.507 1.129 . . . . 0.0 110.265 -179.96 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 108' ' ' VAL . . . . . 0.895 HG11 ' CG ' ' A' ' 126' ' ' HIS . 49.9 t -102.19 -69.46 0.81 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.45 1.094 . . . . 0.0 109.319 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 109' ' ' CYS . . . . . 0.906 ' SG ' ' HB2' ' A' ' 111' ' ' ARG . 20.9 p -103.31 25.46 9.53 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.509 1.131 . . . . 0.0 108.254 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 110' ' ' THR . . . . . 0.768 ' HA ' ' O ' ' A' ' 106' ' ' CYS . 5.6 p 37.82 27.64 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.107 . . . . 0.0 110.365 179.955 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 111' ' ' ARG . . . . . 0.906 ' HB2' ' SG ' ' A' ' 109' ' ' CYS . 0.0 OUTLIER -74.65 141.12 44.64 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.462 1.101 . . . . 0.0 110.281 179.987 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 112' ' ' ALA . . . . . 0.547 ' HA ' ' O ' ' A' ' 104' ' ' PHE . . . -110.79 151.83 27.34 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.502 1.126 . . . . 0.0 109.277 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 97.4 m-85 -142.72 170.0 16.52 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 111.013 -179.961 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -93.48 -37.53 11.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.438 1.086 . . . . 0.0 109.284 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 115' ' ' ARG . . . . . 0.424 ' N ' ' HD2' ' A' ' 115' ' ' ARG . 0.0 OUTLIER -107.92 149.66 28.04 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.482 1.114 . . . . 0.0 110.298 -179.988 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 116' ' ' GLN . . . . . 0.894 ' CG ' ' CE1' ' A' ' 104' ' ' PHE . 3.6 mt-30 -67.08 -36.71 82.58 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.425 1.078 . . . . 0.0 110.295 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -61.0 -38.7 86.95 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.5 1.125 . . . . 0.0 110.296 -179.96 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -59.09 -27.45 65.57 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.5 1.125 . . . . 0.0 109.351 179.951 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 119' ' ' LEU . . . . . 0.431 ' O ' ' C ' ' A' ' 120' ' ' LYS . 8.5 tp -80.41 -68.72 0.65 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.596 1.185 . . . . 0.0 109.323 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 120' ' ' LYS . . . . . 0.431 ' C ' ' O ' ' A' ' 119' ' ' LEU . 0.3 OUTLIER -38.11 -60.87 0.72 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.414 1.071 . . . . 0.0 109.351 179.96 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 121' ' ' ARG . . . . . 0.651 HH11 ' HG3' ' A' ' 121' ' ' ARG . 0.0 OUTLIER -50.41 -46.98 56.67 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.518 1.136 . . . . 0.0 110.34 179.961 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 122' ' ' HIS . . . . . 0.599 ' CE1' ' SG ' ' A' ' 109' ' ' CYS . 15.8 t60 -54.98 -46.67 75.13 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.448 1.092 . . . . 0.0 109.586 179.95 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 123' ' ' TYR . . . . . 0.412 ' C ' ' N ' ' A' ' 125' ' ' SER . 0.2 OUTLIER -55.4 -41.48 72.75 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.135 . . . . 0.0 110.994 -179.96 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 124' ' ' ARG . . . . . 0.48 ' O ' ' OG1' ' A' ' 127' ' ' THR . 2.7 mmm-85 -52.3 -16.82 0.92 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 110.298 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 125' ' ' SER . . . . . 0.443 ' O ' ' CG ' ' A' ' 128' ' ' ASN . 28.0 p -79.55 -40.57 29.22 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.454 1.096 . . . . 0.0 109.976 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 126' ' ' HIS . . . . . 0.895 ' CG ' HG11 ' A' ' 108' ' ' VAL . 42.3 m-70 -62.66 -26.83 68.84 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.527 1.142 . . . . 0.0 109.602 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 127' ' ' THR . . . . . 0.594 ' O ' ' C ' ' A' ' 128' ' ' ASN . 0.2 OUTLIER -39.26 -27.9 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.128 . . . . 0.0 110.428 179.948 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 128' ' ' ASN . . . . . 0.594 ' C ' ' O ' ' A' ' 127' ' ' THR . 12.8 m120 -24.19 -56.6 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.498 1.124 . . . . 0.0 109.25 179.948 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 129' ' ' GLU . . . . . . . . . . . . . 18.7 tp10 -160.73 161.52 32.22 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.146 . . . . 0.0 110.324 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 130' ' ' LYS . . . . . . . . . . . . . 3.9 tppp? . . . . . 0 C--N 1.324 -0.539 0 O-C-N 124.532 1.145 . . . . 0.0 109.327 -179.919 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.352 0 N-CA-C 110.312 -0.255 . . . . 0.0 110.312 . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -90.79 166.05 13.31 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.485 1.116 . . . . 0.0 109.97 -179.944 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 104' ' ' PHE . . . . . 0.729 ' CD1' ' HG3' ' A' ' 116' ' ' GLN . 31.3 m-85 -94.11 97.65 10.45 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.484 1.115 . . . . 0.0 110.986 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 105' ' ' VAL . . . . . 0.426 ' HA ' ' O ' ' A' ' 111' ' ' ARG . 70.9 t -116.48 150.5 18.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 0.0 109.305 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 106' ' ' CYS . . . . . 0.818 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 42.0 t -93.62 108.12 19.89 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.46 1.1 . . . . 0.0 108.256 -179.92 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 9.0 mp0 -60.66 -21.43 62.8 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.505 1.128 . . . . 0.0 110.266 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 108' ' ' VAL . . . . . 0.949 HG11 ' CG ' ' A' ' 126' ' ' HIS . 42.8 t -64.5 -68.29 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.435 1.085 . . . . 0.0 109.33 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 109' ' ' CYS . . . . . 1.18 ' O ' ' OG1' ' A' ' 110' ' ' THR . 23.7 p -97.86 -45.56 6.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.436 1.085 . . . . 0.0 108.278 179.963 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 110' ' ' THR . . . . . 1.18 ' OG1' ' O ' ' A' ' 109' ' ' CYS . 21.9 p 119.63 19.64 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.56 1.162 . . . . 0.0 110.356 179.95 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 111' ' ' ARG . . . . . 0.426 ' O ' ' HA ' ' A' ' 105' ' ' VAL . 1.2 mtm180 -71.88 137.41 47.45 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.535 1.147 . . . . 0.0 110.254 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 112' ' ' ALA . . . . . . . . . . . . . . . -106.58 132.54 52.46 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.448 1.092 . . . . 0.0 109.242 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 87.7 m-85 -125.99 154.71 42.52 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.503 1.127 . . . . 0.0 111.002 179.977 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -82.58 -41.93 18.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.476 1.11 . . . . 0.0 109.294 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 115' ' ' ARG . . . . . 0.43 ' O ' ' HB3' ' A' ' 118' ' ' ALA . 3.7 mmt180 -101.54 131.42 47.72 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 110.286 -179.919 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 116' ' ' GLN . . . . . 0.729 ' HG3' ' CD1' ' A' ' 104' ' ' PHE . 4.0 mp0 -52.75 -50.17 64.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.123 . . . . 0.0 110.278 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 1.3 tt0 -47.53 -41.43 21.17 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.55 1.156 . . . . 0.0 110.25 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 118' ' ' ALA . . . . . 0.43 ' HB3' ' O ' ' A' ' 115' ' ' ARG . . . -59.27 -28.21 66.53 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.473 1.108 . . . . 0.0 109.273 -179.955 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 119' ' ' LEU . . . . . 0.468 ' O ' ' C ' ' A' ' 120' ' ' LYS . 6.7 tp -81.15 -64.74 1.12 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 109.248 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 120' ' ' LYS . . . . . 0.468 ' C ' ' O ' ' A' ' 119' ' ' LEU . 0.0 OUTLIER -35.29 -60.4 0.48 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.146 . . . . 0.0 109.331 -179.969 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 121' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -52.84 -49.62 65.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.534 1.146 . . . . 0.0 110.284 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 122' ' ' HIS . . . . . 0.49 ' O ' ' OG ' ' A' ' 125' ' ' SER . 21.4 t60 -49.86 -50.17 46.57 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.493 1.12 . . . . 0.0 109.612 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 123' ' ' TYR . . . . . 0.455 ' O ' ' N ' ' A' ' 126' ' ' HIS . 0.1 OUTLIER -53.69 -59.14 4.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.485 1.116 . . . . 0.0 111.011 -179.994 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 124' ' ' ARG . . . . . 0.451 ' HG2' ' N ' ' A' ' 125' ' ' SER . 0.1 OUTLIER -43.39 -38.45 2.75 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.462 1.102 . . . . 0.0 110.294 179.997 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 125' ' ' SER . . . . . 0.49 ' OG ' ' O ' ' A' ' 122' ' ' HIS . 16.6 p -57.18 -40.09 76.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.547 1.155 . . . . 0.0 110.016 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 126' ' ' HIS . . . . . 0.949 ' CG ' HG11 ' A' ' 108' ' ' VAL . 28.9 m-70 -57.31 -45.33 84.29 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.504 1.127 . . . . 0.0 109.636 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 127' ' ' THR . . . . . 0.459 ' C ' ' O ' ' A' ' 126' ' ' HIS . 0.9 OUTLIER -32.97 -46.14 0.14 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.53 1.144 . . . . 0.0 110.418 -179.992 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 128' ' ' ASN . . . . . 0.57 HD22 ' HE2' ' A' ' 130' ' ' LYS . 49.8 p30 -122.56 -178.34 3.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.515 1.135 . . . . 0.0 109.27 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 129' ' ' GLU . . . . . . . . . . . . . 13.7 tp10 -96.24 30.43 2.49 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.539 1.15 . . . . 0.0 110.305 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 130' ' ' LYS . . . . . 0.57 ' HE2' HD22 ' A' ' 128' ' ' ASN . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.443 0 O-C-N 124.486 1.116 . . . . 0.0 109.281 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 34.4 mtp180 . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 110.346 -0.242 . . . . 0.0 110.346 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -119.81 165.03 15.11 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 0.0 109.966 -179.939 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 104' ' ' PHE . . . . . 0.629 ' CD1' ' HG2' ' A' ' 116' ' ' GLN . 21.0 m-85 -88.0 109.18 19.63 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.478 1.111 . . . . 0.0 110.993 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 105' ' ' VAL . . . . . . . . . . . . . 78.2 t -132.97 150.27 32.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.471 1.107 . . . . 0.0 109.308 179.961 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 106' ' ' CYS . . . . . 0.899 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 42.0 t -98.31 98.73 9.94 Favored 'General case' 0 C--N 1.327 -0.401 0 O-C-N 124.421 1.076 . . . . 0.0 108.323 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 53.3 mm-40 -52.38 -18.47 1.63 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 110.332 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 108' ' ' VAL . . . . . 0.928 HG11 ' CG ' ' A' ' 126' ' ' HIS . 53.9 t -66.78 -73.19 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.449 1.093 . . . . 0.0 109.277 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 109' ' ' CYS . . . . . 0.999 ' O ' ' OG1' ' A' ' 110' ' ' THR . 22.7 p -95.43 -23.91 16.92 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 108.345 179.949 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 110' ' ' THR . . . . . 0.999 ' OG1' ' O ' ' A' ' 109' ' ' CYS . 27.0 p 93.29 22.51 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.467 1.104 . . . . 0.0 110.425 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 111' ' ' ARG . . . . . 0.553 ' HB2' ' SG ' ' A' ' 109' ' ' CYS . 0.2 OUTLIER -78.36 129.31 34.83 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.453 1.096 . . . . 0.0 110.3 -179.987 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 112' ' ' ALA . . . . . 0.427 ' HA ' ' O ' ' A' ' 104' ' ' PHE . . . -98.54 139.6 34.04 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.534 1.146 . . . . 0.0 109.331 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 90.4 m-85 -128.99 158.68 38.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.469 1.106 . . . . 0.0 110.994 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -82.97 -43.65 16.18 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.47 1.106 . . . . 0.0 109.309 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 115' ' ' ARG . . . . . 0.483 ' HD3' ' HB2' ' A' ' 118' ' ' ALA . 0.0 OUTLIER -103.05 125.77 49.94 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.434 1.084 . . . . 0.0 110.197 -179.974 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 116' ' ' GLN . . . . . 0.629 ' HG2' ' CD1' ' A' ' 104' ' ' PHE . 0.2 OUTLIER -48.94 -42.26 36.74 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 110.32 179.924 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -52.17 -43.71 64.26 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.545 1.153 . . . . 0.0 110.232 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 118' ' ' ALA . . . . . 0.483 ' HB2' ' HD3' ' A' ' 115' ' ' ARG . . . -59.22 -26.59 64.99 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.437 1.086 . . . . 0.0 109.3 -179.962 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 119' ' ' LEU . . . . . 0.475 ' O ' ' C ' ' A' ' 120' ' ' LYS . 11.5 tp -81.33 -65.9 0.95 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.124 . . . . 0.0 109.354 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 120' ' ' LYS . . . . . 0.475 ' C ' ' O ' ' A' ' 119' ' ' LEU . 10.9 ttpp -34.23 -61.87 0.35 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.433 1.083 . . . . 0.0 109.274 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 121' ' ' ARG . . . . . 0.414 HH22 ' HB3' ' A' ' 124' ' ' ARG . 0.0 OUTLIER -53.26 -47.54 69.0 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.144 . . . . 0.0 110.361 179.919 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 122' ' ' HIS . . . . . 0.593 ' O ' ' OG ' ' A' ' 125' ' ' SER . 19.2 t60 -51.37 -48.62 62.45 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.48 1.113 . . . . 0.0 109.57 -179.946 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 123' ' ' TYR . . . . . 0.43 ' O ' ' N ' ' A' ' 126' ' ' HIS . 0.1 OUTLIER -56.29 -58.02 9.76 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.134 . . . . 0.0 110.947 -179.992 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 124' ' ' ARG . . . . . 0.48 ' O ' ' OG1' ' A' ' 127' ' ' THR . 2.3 mmm-85 -46.02 -31.49 2.3 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.533 1.146 . . . . 0.0 110.34 -179.955 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 125' ' ' SER . . . . . 0.593 ' OG ' ' O ' ' A' ' 122' ' ' HIS . 16.9 p -63.93 -39.27 93.78 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.459 1.099 . . . . 0.0 110.051 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 126' ' ' HIS . . . . . 0.928 ' CG ' HG11 ' A' ' 108' ' ' VAL . 29.7 m-70 -57.46 -40.77 79.21 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.519 1.137 . . . . 0.0 109.584 179.97 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 127' ' ' THR . . . . . 0.48 ' OG1' ' O ' ' A' ' 124' ' ' ARG . 0.3 OUTLIER -36.49 -46.91 0.59 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.55 1.156 . . . . 0.0 110.426 -179.956 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 128' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -95.64 -59.13 1.94 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.463 1.102 . . . . 0.0 109.302 179.938 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 129' ' ' GLU . . . . . 0.405 ' O ' ' CG ' ' A' ' 129' ' ' GLU . 0.1 OUTLIER -84.03 60.83 6.1 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.447 1.092 . . . . 0.0 110.281 -179.952 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 130' ' ' LYS . . . . . 0.852 ' HB3' ' O ' ' A' ' 126' ' ' HIS . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.522 0 O-C-N 124.451 1.094 . . . . 0.0 109.325 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 20.4 mmm180 . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 110.323 -0.251 . . . . 0.0 110.323 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -153.5 164.68 37.79 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.502 1.126 . . . . 0.0 110.019 -179.898 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 104' ' ' PHE . . . . . 0.69 ' CD1' ' HG2' ' A' ' 116' ' ' GLN . 8.6 m-85 -84.28 103.67 13.66 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.452 1.095 . . . . 0.0 110.998 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 105' ' ' VAL . . . . . . . . . . . . . 73.1 t -129.24 149.28 33.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.483 1.115 . . . . 0.0 109.347 179.948 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 106' ' ' CYS . . . . . 0.917 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 31.6 t -97.8 88.18 4.23 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 108.275 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 11.4 mm-40 -41.54 -27.81 0.11 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.459 1.099 . . . . 0.0 110.315 179.941 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 108' ' ' VAL . . . . . 0.985 HG11 ' CG ' ' A' ' 126' ' ' HIS . 73.3 t -56.45 -73.08 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.495 1.122 . . . . 0.0 109.326 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 109' ' ' CYS . . . . . 0.803 ' C ' HG23 ' A' ' 110' ' ' THR . 12.5 p -103.24 -2.01 27.93 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 108.366 179.926 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 110' ' ' THR . . . . . 0.857 ' N ' ' O ' ' A' ' 106' ' ' CYS . 1.4 p 73.61 22.48 2.61 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 110.394 179.948 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 111' ' ' ARG . . . . . 0.6 ' HB2' ' SG ' ' A' ' 109' ' ' CYS . 0.0 OUTLIER -71.06 125.75 27.73 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.495 1.122 . . . . 0.0 110.259 -179.957 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 112' ' ' ALA . . . . . . . . . . . . . . . -99.28 139.84 34.34 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.471 1.107 . . . . 0.0 109.331 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 86.0 m-85 -130.97 155.67 46.4 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.552 1.158 . . . . 0.0 110.998 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -83.16 -38.38 22.44 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.467 1.104 . . . . 0.0 109.293 179.947 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 115' ' ' ARG . . . . . 0.497 ' O ' ' HB3' ' A' ' 118' ' ' ALA . 4.9 mmt180 -104.36 122.82 46.26 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.541 1.151 . . . . 0.0 110.306 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 116' ' ' GLN . . . . . 0.69 ' HG2' ' CD1' ' A' ' 104' ' ' PHE . 3.6 mm-40 -46.39 -50.61 16.33 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 110.366 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 117' ' ' GLU . . . . . 0.411 ' O ' ' HB2' ' A' ' 121' ' ' ARG . 0.4 OUTLIER -48.49 -36.94 16.22 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.544 1.152 . . . . 0.0 110.258 -179.994 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 118' ' ' ALA . . . . . 0.497 ' HB3' ' O ' ' A' ' 115' ' ' ARG . . . -63.0 -30.15 71.38 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.495 1.122 . . . . 0.0 109.267 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 119' ' ' LEU . . . . . 0.455 ' N ' ' O ' ' A' ' 116' ' ' GLN . 9.5 tp -76.56 -65.74 0.9 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.561 1.163 . . . . 0.0 109.293 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 120' ' ' LYS . . . . . 0.408 ' C ' ' O ' ' A' ' 119' ' ' LEU . 0.2 OUTLIER -39.57 -59.92 1.04 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 109.314 179.975 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 121' ' ' ARG . . . . . 0.411 ' HB2' ' O ' ' A' ' 117' ' ' GLU . 0.1 OUTLIER -52.71 -43.46 65.66 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.575 1.172 . . . . 0.0 110.273 -179.933 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 122' ' ' HIS . . . . . 0.429 ' HB3' ' O ' ' A' ' 119' ' ' LEU . 51.4 t60 -57.67 -53.6 56.34 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.545 1.153 . . . . 0.0 109.602 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 123' ' ' TYR . . . . . 0.511 ' CE1' HG23 ' A' ' 108' ' ' VAL . 0.1 OUTLIER -50.41 -31.71 15.66 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.544 1.152 . . . . 0.0 111.054 179.99 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 124' ' ' ARG . . . . . 0.533 HH12 ' H ' ' A' ' 130' ' ' LYS . 0.6 OUTLIER -68.14 -22.9 64.84 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.459 1.099 . . . . 0.0 110.351 179.939 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 55.8 p -76.43 -23.47 53.96 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.541 1.151 . . . . 0.0 110.014 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 126' ' ' HIS . . . . . 0.985 ' CG ' HG11 ' A' ' 108' ' ' VAL . 37.6 m-70 -76.63 1.59 16.47 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.537 1.148 . . . . 0.0 109.561 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 127' ' ' THR . . . . . 0.428 ' OG1' ' O ' ' A' ' 124' ' ' ARG . 1.8 p -119.78 -81.26 0.63 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.56 1.162 . . . . 0.0 110.448 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 128' ' ' ASN . . . . . . . . . . . . . 1.3 t-20 -169.64 139.53 2.04 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.598 1.186 . . . . 0.0 109.309 179.968 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 129' ' ' GLU . . . . . 0.518 ' HG3' HH22 ' A' ' 124' ' ' ARG . 0.3 OUTLIER -90.79 87.52 6.7 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.579 1.174 . . . . 0.0 110.244 -179.968 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 130' ' ' LYS . . . . . 0.533 ' H ' HH12 ' A' ' 124' ' ' ARG . 10.6 mmtt . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.532 1.145 . . . . 0.0 109.277 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 104' ' ' PHE . . . . . 0.847 ' CD1' ' HG2' ' A' ' 116' ' ' GLN . 22.7 m-85 . . . . . 0 N--CA 1.454 -0.26 0 CA-C-O 120.479 0.181 . . . . 0.0 111.021 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 105' ' ' VAL . . . . . 0.64 HG13 ' O ' ' A' ' 110' ' ' THR . 41.4 t -111.4 148.12 14.89 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.495 1.122 . . . . 0.0 109.275 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 106' ' ' CYS . . . . . 0.683 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 50.8 t -86.41 111.75 20.81 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.608 1.193 . . . . 0.0 108.276 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 13.0 mm-40 -64.5 -25.28 67.92 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.462 1.102 . . . . 0.0 110.278 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 108' ' ' VAL . . . . . 0.948 HG11 ' CG ' ' A' ' 126' ' ' HIS . 24.5 t -63.85 -64.07 0.75 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.508 1.13 . . . . 0.0 109.305 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 109' ' ' CYS . . . . . 0.931 ' O ' ' HB ' ' A' ' 110' ' ' THR . 16.8 p -103.73 -53.81 2.7 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 108.358 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 110' ' ' THR . . . . . 0.931 ' HB ' ' O ' ' A' ' 109' ' ' CYS . 10.8 t 135.55 -9.66 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.557 1.161 . . . . 0.0 110.393 179.928 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 111' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -45.99 119.55 2.31 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.515 1.134 . . . . 0.0 110.291 -179.958 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 112' ' ' ALA . . . . . 0.491 ' HB2' HG22 ' A' ' 105' ' ' VAL . . . -94.26 148.37 22.27 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.36 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . 0.484 ' O ' ' HB2' ' A' ' 104' ' ' PHE . 96.1 m-85 -137.6 140.53 41.01 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.421 1.076 . . . . 0.0 111.006 -179.958 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -72.27 -35.07 68.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 109.342 179.963 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 115' ' ' ARG . . . . . 0.531 ' O ' ' HB3' ' A' ' 118' ' ' ALA . 2.0 mmm-85 -105.77 120.52 41.91 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.533 1.145 . . . . 0.0 110.282 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 116' ' ' GLN . . . . . 0.847 ' HG2' ' CD1' ' A' ' 104' ' ' PHE . 0.8 OUTLIER -45.99 -51.22 13.88 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.47 1.106 . . . . 0.0 110.244 179.979 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 2.0 tt0 -49.99 -35.16 23.45 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.146 . . . . 0.0 110.327 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 118' ' ' ALA . . . . . 0.531 ' HB3' ' O ' ' A' ' 115' ' ' ARG . . . -65.22 -27.07 68.41 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.46 1.1 . . . . 0.0 109.297 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 119' ' ' LEU . . . . . 0.568 ' O ' ' N ' ' A' ' 122' ' ' HIS . 7.1 tp -78.91 -64.75 1.11 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.532 1.145 . . . . 0.0 109.298 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.37 -49.07 3.81 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 109.287 -179.956 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 121' ' ' ARG . . . . . . . . . . . . . 30.7 ttp180 -60.22 -32.62 71.29 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.519 1.137 . . . . 0.0 110.302 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 122' ' ' HIS . . . . . 0.568 ' N ' ' O ' ' A' ' 119' ' ' LEU . 41.0 t60 -69.12 -53.06 22.18 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.434 1.084 . . . . 0.0 109.587 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 123' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -47.96 -25.19 1.27 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.437 1.086 . . . . 0.0 111.01 -179.958 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.74 -27.66 69.05 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.502 1.126 . . . . 0.0 110.288 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 88.0 p -72.88 -22.36 60.78 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.51 1.131 . . . . 0.0 109.954 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 126' ' ' HIS . . . . . 0.948 ' CG ' HG11 ' A' ' 108' ' ' VAL . 58.7 m-70 . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 0.0 109.62 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 104' ' ' PHE . . . . . 0.783 ' CD1' ' HG3' ' A' ' 116' ' ' GLN . 8.6 m-85 . . . . . 0 N--CA 1.453 -0.323 0 CA-C-O 120.56 0.219 . . . . 0.0 110.995 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 105' ' ' VAL . . . . . . . . . . . . . 40.5 t -121.18 149.69 24.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.423 1.077 . . . . 0.0 109.298 -179.97 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 106' ' ' CYS . . . . . 0.788 ' O ' ' N ' ' A' ' 110' ' ' THR . 50.7 t -95.54 94.43 7.77 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.433 1.083 . . . . 0.0 108.288 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 28.4 mp0 -50.07 -30.61 11.26 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.472 1.107 . . . . 0.0 110.3 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 108' ' ' VAL . . . . . 0.946 HG11 ' CG ' ' A' ' 126' ' ' HIS . 38.2 t -55.07 -65.56 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.555 1.159 . . . . 0.0 109.373 179.941 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 109' ' ' CYS . . . . . 0.836 ' O ' ' CB ' ' A' ' 110' ' ' THR . 15.4 p -102.44 -44.51 5.35 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.443 1.089 . . . . 0.0 108.279 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 110' ' ' THR . . . . . 0.836 ' CB ' ' O ' ' A' ' 109' ' ' CYS . 14.2 t 119.54 12.79 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 0.0 110.444 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 111' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -66.72 119.14 11.29 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.474 1.109 . . . . 0.0 110.334 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 112' ' ' ALA . . . . . . . . . . . . . . . -92.22 143.66 26.2 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.518 1.136 . . . . 0.0 109.303 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 86.2 m-85 -133.35 157.91 44.31 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.111 . . . . 0.0 111.002 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -86.45 -40.71 15.07 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.563 1.164 . . . . 0.0 109.284 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 115' ' ' ARG . . . . . 0.521 ' O ' ' HB3' ' A' ' 118' ' ' ALA . 14.7 mmt180 -103.41 123.81 47.54 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.5 1.125 . . . . 0.0 110.283 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 116' ' ' GLN . . . . . 0.783 ' HG3' ' CD1' ' A' ' 104' ' ' PHE . 5.7 mp0 -43.02 -56.36 3.36 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.509 1.13 . . . . 0.0 110.281 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 117' ' ' GLU . . . . . 0.453 ' O ' ' HB2' ' A' ' 121' ' ' ARG . 1.0 OUTLIER -42.99 -43.61 4.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.428 1.08 . . . . 0.0 110.218 -179.944 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 118' ' ' ALA . . . . . 0.521 ' HB3' ' O ' ' A' ' 115' ' ' ARG . . . -54.71 -36.23 64.5 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.545 1.153 . . . . 0.0 109.334 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 119' ' ' LEU . . . . . 0.51 ' N ' ' O ' ' A' ' 116' ' ' GLN . 4.9 tp -72.06 -64.85 0.86 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.444 1.09 . . . . 0.0 109.257 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -43.27 -55.02 4.23 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.51 1.131 . . . . 0.0 109.306 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 121' ' ' ARG . . . . . 0.453 ' HB2' ' O ' ' A' ' 117' ' ' GLU . 4.2 mtt-85 -54.94 -33.91 62.69 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.481 1.113 . . . . 0.0 110.354 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 122' ' ' HIS . . . . . 0.474 ' HB3' ' O ' ' A' ' 119' ' ' LEU . 41.8 t60 -69.68 -53.51 18.26 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.546 1.153 . . . . 0.0 109.6 179.953 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 123' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -47.7 -30.04 3.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.461 1.101 . . . . 0.0 111.036 179.92 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 124' ' ' ARG . . . . . 0.549 ' HG2' ' O ' ' A' ' 124' ' ' ARG . 0.1 OUTLIER -62.7 -23.01 66.93 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.548 1.155 . . . . 0.0 110.335 179.976 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 125' ' ' SER . . . . . 0.492 ' N ' ' HD2' ' A' ' 124' ' ' ARG . 97.3 p -74.5 -29.66 61.51 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.488 1.118 . . . . 0.0 109.996 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 126' ' ' HIS . . . . . 0.946 ' CG ' HG11 ' A' ' 108' ' ' VAL . 70.1 m-70 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.522 1.139 . . . . 0.0 109.647 179.922 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 104' ' ' PHE . . . . . 0.616 ' CE1' ' HG3' ' A' ' 116' ' ' GLN . 35.3 m-85 . . . . . 0 N--CA 1.453 -0.299 0 CA-C-O 120.522 0.201 . . . . 0.0 110.978 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 105' ' ' VAL . . . . . . . . . . . . . 94.1 t -134.96 150.0 29.6 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 0.0 109.265 179.959 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 106' ' ' CYS . . . . . 0.719 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 51.0 t -90.15 121.2 31.98 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.45 1.094 . . . . 0.0 108.277 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -72.98 -7.24 50.23 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.509 1.131 . . . . 0.0 110.321 179.954 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 108' ' ' VAL . . . . . 0.887 HG11 ' CG ' ' A' ' 126' ' ' HIS . 24.4 t -85.77 -69.14 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 0.0 109.31 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 109' ' ' CYS . . . . . 0.917 ' O ' HG22 ' A' ' 110' ' ' THR . 31.6 p -92.03 -58.34 2.43 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.476 1.11 . . . . 0.0 108.338 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 110' ' ' THR . . . . . 0.917 HG22 ' O ' ' A' ' 109' ' ' CYS . 4.8 t 128.86 20.83 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.548 1.155 . . . . 0.0 110.429 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 111' ' ' ARG . . . . . 0.423 ' HG3' ' SG ' ' A' ' 109' ' ' CYS . 0.7 OUTLIER -76.14 127.86 33.78 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.554 1.159 . . . . 0.0 110.328 -179.996 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 112' ' ' ALA . . . . . 0.524 ' HA ' ' O ' ' A' ' 104' ' ' PHE . . . -98.29 146.15 25.95 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.136 . . . . 0.0 109.383 179.945 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 90.5 m-85 -136.36 171.19 14.85 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.45 1.094 . . . . 0.0 110.975 -179.955 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -94.19 -39.18 10.69 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.482 1.114 . . . . 0.0 109.306 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 8.7 mmp_? -107.12 124.85 50.28 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.47 1.106 . . . . 0.0 110.263 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 116' ' ' GLN . . . . . 0.616 ' HG3' ' CE1' ' A' ' 104' ' ' PHE . 0.0 OUTLIER -50.14 -33.59 19.42 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 0.0 110.24 -179.993 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 2.2 tt0 -60.94 -41.89 97.14 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.489 1.118 . . . . 0.0 110.258 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -59.77 -26.83 66.02 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.116 . . . . 0.0 109.286 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 119' ' ' LEU . . . . . 0.448 ' O ' ' C ' ' A' ' 120' ' ' LYS . 9.3 tp -76.49 -67.41 0.7 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.61 1.194 . . . . 0.0 109.314 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 120' ' ' LYS . . . . . 0.448 ' C ' ' O ' ' A' ' 119' ' ' LEU . 17.3 tttt -36.35 -56.45 0.78 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.553 1.158 . . . . 0.0 109.299 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 121' ' ' ARG . . . . . 0.414 ' HD2' ' NH1' ' A' ' 124' ' ' ARG . 0.0 OUTLIER -50.68 -49.18 57.9 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.462 1.101 . . . . 0.0 110.295 -179.97 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 122' ' ' HIS . . . . . 0.448 ' N ' ' O ' ' A' ' 119' ' ' LEU . 17.0 t60 -54.28 -48.1 71.6 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.497 1.123 . . . . 0.0 109.618 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 123' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -51.63 -44.38 62.93 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.512 1.132 . . . . 0.0 110.968 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 124' ' ' ARG . . . . . 0.414 ' NH1' ' HD2' ' A' ' 121' ' ' ARG . 0.2 OUTLIER -48.38 -24.22 1.17 Allowed 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.585 1.178 . . . . 0.0 110.316 -179.994 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 53.1 p -69.74 -44.4 70.33 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 109.996 -179.972 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 126' ' ' HIS . . . . . 0.887 ' CG ' HG11 ' A' ' 108' ' ' VAL . 61.5 m-70 . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.534 1.146 . . . . 0.0 109.592 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 104' ' ' PHE . . . . . 0.729 ' CD1' ' HG3' ' A' ' 116' ' ' GLN . 74.5 m-85 . . . . . 0 N--CA 1.454 -0.272 0 CA-C-O 120.46 0.171 . . . . 0.0 111.002 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 105' ' ' VAL . . . . . . . . . . . . . 69.6 t -105.43 150.68 7.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.536 0 O-C-N 124.516 1.135 . . . . 0.0 109.255 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 106' ' ' CYS . . . . . 0.666 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 48.5 t -90.04 132.48 35.36 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.118 . . . . 0.0 108.256 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 22.5 mm-40 -82.86 -5.53 59.04 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.465 1.103 . . . . 0.0 110.27 -179.938 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 108' ' ' VAL . . . . . 0.907 HG11 ' CG ' ' A' ' 126' ' ' HIS . 20.2 t -88.7 -66.28 0.86 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.451 1.094 . . . . 0.0 109.372 179.958 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 109' ' ' CYS . . . . . 0.904 ' O ' HG22 ' A' ' 110' ' ' THR . 31.8 p -95.47 -58.84 2.02 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.558 1.161 . . . . 0.0 108.25 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 110' ' ' THR . . . . . 0.904 HG22 ' O ' ' A' ' 109' ' ' CYS . 3.8 t 131.33 16.2 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 110.424 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 111' ' ' ARG . . . . . 0.431 ' HG3' ' SG ' ' A' ' 109' ' ' CYS . 0.8 OUTLIER -71.22 128.45 35.96 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.459 1.1 . . . . 0.0 110.288 -179.925 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 112' ' ' ALA . . . . . 0.445 ' HA ' ' O ' ' A' ' 104' ' ' PHE . . . -95.74 150.81 19.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.542 1.151 . . . . 0.0 109.282 -179.942 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 97.2 m-85 -142.15 166.39 24.83 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.457 1.098 . . . . 0.0 111.0 -179.936 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 114' ' ' ALA . . . . . 0.403 ' O ' ' CE2' ' A' ' 104' ' ' PHE . . . -93.07 -36.09 12.88 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.52 1.138 . . . . 0.0 109.321 179.967 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -108.72 134.1 51.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 110.284 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 116' ' ' GLN . . . . . 0.729 ' HG3' ' CD1' ' A' ' 104' ' ' PHE . 0.7 OUTLIER -56.85 -37.03 70.73 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.464 1.102 . . . . 0.0 110.308 -179.987 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 2.6 tt0 -60.05 -39.36 85.69 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 1.118 . . . . 0.0 110.296 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -60.59 -25.54 66.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.425 1.078 . . . . 0.0 109.274 -179.929 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 119' ' ' LEU . . . . . 0.484 ' O ' ' N ' ' A' ' 122' ' ' HIS . 13.3 tp -81.8 -68.71 0.67 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.358 1.036 . . . . 0.0 109.257 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 120' ' ' LYS . . . . . 0.465 ' C ' ' O ' ' A' ' 119' ' ' LEU . 0.0 OUTLIER -34.61 -54.01 0.54 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.55 1.157 . . . . 0.0 109.368 179.973 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 121' ' ' ARG . . . . . . . . . . . . . 8.9 tpp180 -54.96 -50.36 69.12 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.527 1.142 . . . . 0.0 110.318 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 122' ' ' HIS . . . . . 0.484 ' N ' ' O ' ' A' ' 119' ' ' LEU . 18.1 t60 -50.95 -48.51 60.9 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.543 1.152 . . . . 0.0 109.604 179.961 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 123' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -49.75 -42.32 46.04 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.544 1.153 . . . . 0.0 110.966 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -51.68 -28.56 15.1 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.411 1.069 . . . . 0.0 110.25 -179.946 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 53.1 p -69.28 -27.19 65.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.54 1.15 . . . . 0.0 109.967 -179.947 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 126' ' ' HIS . . . . . 0.907 ' CG ' HG11 ' A' ' 108' ' ' VAL . 39.5 m-70 . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.134 . . . . 0.0 109.595 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 104' ' ' PHE . . . . . 0.668 ' CD1' ' HG2' ' A' ' 116' ' ' GLN . 16.9 m-85 . . . . . 0 N--CA 1.453 -0.325 0 CA-C-O 120.493 0.187 . . . . 0.0 110.974 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 105' ' ' VAL . . . . . 0.414 HG22 ' HB2' ' A' ' 112' ' ' ALA . 55.3 t -114.15 149.59 16.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.516 1.135 . . . . 0.0 109.35 179.937 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 106' ' ' CYS . . . . . 0.735 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 50.3 t -88.09 103.26 15.57 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 108.319 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 6.5 mm-40 -57.92 -23.75 54.8 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.118 . . . . 0.0 110.319 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 108' ' ' VAL . . . . . 0.965 HG11 ' CG ' ' A' ' 126' ' ' HIS . 27.4 t -65.56 -67.1 0.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.423 1.077 . . . . 0.0 109.297 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 109' ' ' CYS . . . . . 0.864 ' O ' HG22 ' A' ' 110' ' ' THR . 15.7 p -99.5 -51.25 3.83 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.486 1.116 . . . . 0.0 108.349 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 110' ' ' THR . . . . . 0.864 HG22 ' O ' ' A' ' 109' ' ' CYS . 5.0 t 130.51 0.73 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.468 1.105 . . . . 0.0 110.378 179.943 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 111' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -56.83 120.99 8.82 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.578 1.174 . . . . 0.0 110.273 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 112' ' ' ALA . . . . . 0.414 ' HB2' HG22 ' A' ' 105' ' ' VAL . . . -94.23 148.08 22.55 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.49 1.119 . . . . 0.0 109.311 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 96.4 m-85 -137.14 150.54 48.02 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.547 1.154 . . . . 0.0 110.991 179.947 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -80.23 -37.2 33.52 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.447 1.092 . . . . 0.0 109.321 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 115' ' ' ARG . . . . . 0.438 ' O ' ' HB3' ' A' ' 118' ' ' ALA . 9.3 mmm-85 -105.79 120.51 41.91 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 110.28 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 116' ' ' GLN . . . . . 0.668 ' HG2' ' CD1' ' A' ' 104' ' ' PHE . 4.2 mt-30 -44.67 -49.99 10.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 0.0 110.298 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -48.17 -40.95 25.61 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.129 . . . . 0.0 110.267 -179.945 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 118' ' ' ALA . . . . . 0.438 ' HB3' ' O ' ' A' ' 115' ' ' ARG . . . -61.17 -30.15 70.23 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 109.321 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 119' ' ' LEU . . . . . 0.445 ' N ' ' O ' ' A' ' 116' ' ' GLN . 5.9 tp -76.95 -63.88 1.26 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.431 1.082 . . . . 0.0 109.24 -179.959 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 13.0 ttpp -41.28 -53.29 3.27 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.566 1.166 . . . . 0.0 109.338 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 121' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -57.31 -40.87 78.76 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.509 1.131 . . . . 0.0 110.315 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 122' ' ' HIS . . . . . 0.425 ' N ' ' O ' ' A' ' 119' ' ' LEU . 25.8 t60 -61.84 -52.13 65.42 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.473 1.108 . . . . 0.0 109.592 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 123' ' ' TYR . . . . . 0.419 ' CE1' HG23 ' A' ' 108' ' ' VAL . 0.1 OUTLIER -47.84 -44.97 29.49 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.515 1.135 . . . . 0.0 111.024 179.973 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -44.7 -48.15 10.66 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.546 1.154 . . . . 0.0 110.339 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 83.6 p -48.09 -46.25 33.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.548 1.155 . . . . 0.0 109.966 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 126' ' ' HIS . . . . . 0.965 ' CG ' HG11 ' A' ' 108' ' ' VAL . 58.3 m-70 . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.502 1.126 . . . . 0.0 109.57 -179.951 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 104' ' ' PHE . . . . . 0.649 ' CE1' ' HG3' ' A' ' 116' ' ' GLN . 16.1 m-85 . . . . . 0 N--CA 1.454 -0.258 0 CA-C-O 120.527 0.204 . . . . 0.0 110.975 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 105' ' ' VAL . . . . . 0.612 HG13 ' O ' ' A' ' 110' ' ' THR . 81.8 t -122.01 147.91 25.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.451 1.095 . . . . 0.0 109.317 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 106' ' ' CYS . . . . . 0.71 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 53.9 t -86.76 101.01 12.91 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 0.0 108.326 179.965 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 31.6 mm-40 -56.31 -24.85 46.18 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.487 1.117 . . . . 0.0 110.332 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 108' ' ' VAL . . . . . 0.967 HG11 ' CG ' ' A' ' 126' ' ' HIS . 24.2 t -64.46 -65.94 0.51 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.454 1.096 . . . . 0.0 109.309 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 109' ' ' CYS . . . . . 0.864 ' O ' HG22 ' A' ' 110' ' ' THR . 15.0 p -100.91 -51.21 3.61 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.551 1.157 . . . . 0.0 108.243 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 110' ' ' THR . . . . . 0.864 HG22 ' O ' ' A' ' 109' ' ' CYS . 3.9 t 132.54 -7.21 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.504 1.127 . . . . 0.0 110.374 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 111' ' ' ARG . . . . . 0.403 ' HB2' ' SG ' ' A' ' 109' ' ' CYS . 0.1 OUTLIER -48.79 122.15 5.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.508 1.13 . . . . 0.0 110.307 -179.973 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 112' ' ' ALA . . . . . . . . . . . . . . . -97.05 146.25 25.19 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.563 1.164 . . . . 0.0 109.314 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 96.6 m-85 -135.31 150.93 50.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.102 . . . . 0.0 111.043 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -80.74 -37.17 30.98 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.534 1.146 . . . . 0.0 109.308 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 115' ' ' ARG . . . . . 0.481 ' O ' ' HB3' ' A' ' 118' ' ' ALA . 0.4 OUTLIER -104.5 123.23 47.12 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.535 1.147 . . . . 0.0 110.302 179.994 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 116' ' ' GLN . . . . . 0.649 ' HG3' ' CE1' ' A' ' 104' ' ' PHE . 5.6 mt-30 -46.57 -51.11 16.31 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.471 1.107 . . . . 0.0 110.299 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 1.7 tt0 -49.11 -38.86 26.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 0.0 110.302 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 118' ' ' ALA . . . . . 0.481 ' HB3' ' O ' ' A' ' 115' ' ' ARG . . . -62.35 -30.38 71.14 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 109.248 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 119' ' ' LEU . . . . . 0.447 ' O ' ' HB3' ' A' ' 122' ' ' HIS . 5.6 tp -76.47 -63.42 1.34 Allowed 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.569 1.168 . . . . 0.0 109.294 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 1.3 tptm -42.03 -58.35 2.12 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.452 1.095 . . . . 0.0 109.319 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 121' ' ' ARG . . . . . 0.551 ' HA ' HH21 ' A' ' 124' ' ' ARG . 0.0 OUTLIER -51.18 -40.42 58.6 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.5 1.125 . . . . 0.0 110.304 179.95 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 122' ' ' HIS . . . . . 0.447 ' HB3' ' O ' ' A' ' 119' ' ' LEU . 25.6 t60 -63.39 -53.13 57.32 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.459 1.1 . . . . 0.0 109.564 -179.956 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 123' ' ' TYR . . . . . 0.451 ' CE1' HG23 ' A' ' 108' ' ' VAL . 0.1 OUTLIER -47.25 -43.66 22.22 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.138 . . . . 0.0 111.012 -179.979 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 124' ' ' ARG . . . . . 0.551 HH21 ' HA ' ' A' ' 121' ' ' ARG . 0.4 OUTLIER -45.69 -47.05 15.15 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 0.0 110.242 -179.951 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 87.8 p -49.54 -43.68 45.98 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.508 1.13 . . . . 0.0 109.989 -179.948 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 126' ' ' HIS . . . . . 0.967 ' CG ' HG11 ' A' ' 108' ' ' VAL . 60.0 m-70 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.514 1.134 . . . . 0.0 109.599 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 104' ' ' PHE . . . . . 0.894 ' CE1' ' CG ' ' A' ' 116' ' ' GLN . 53.4 m-85 . . . . . 0 N--CA 1.453 -0.313 0 CA-C-O 120.56 0.219 . . . . 0.0 111.046 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 105' ' ' VAL . . . . . 0.411 ' HA ' ' O ' ' A' ' 111' ' ' ARG . 79.0 t -121.06 150.25 24.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.504 1.127 . . . . 0.0 109.282 -179.958 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 106' ' ' CYS . . . . . 0.768 ' O ' ' HA ' ' A' ' 110' ' ' THR . 45.2 t -97.49 128.84 44.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.438 1.086 . . . . 0.0 108.29 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 37.3 mm-40 -78.2 4.56 12.33 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.507 1.129 . . . . 0.0 110.265 -179.96 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 108' ' ' VAL . . . . . 0.895 HG11 ' CG ' ' A' ' 126' ' ' HIS . 49.9 t -102.19 -69.46 0.81 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.45 1.094 . . . . 0.0 109.319 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 109' ' ' CYS . . . . . 0.906 ' SG ' ' HB2' ' A' ' 111' ' ' ARG . 20.9 p -103.31 25.46 9.53 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.509 1.131 . . . . 0.0 108.254 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 110' ' ' THR . . . . . 0.768 ' HA ' ' O ' ' A' ' 106' ' ' CYS . 5.6 p 37.82 27.64 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.107 . . . . 0.0 110.365 179.955 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 111' ' ' ARG . . . . . 0.906 ' HB2' ' SG ' ' A' ' 109' ' ' CYS . 0.0 OUTLIER -74.65 141.12 44.64 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.462 1.101 . . . . 0.0 110.281 179.987 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 112' ' ' ALA . . . . . 0.547 ' HA ' ' O ' ' A' ' 104' ' ' PHE . . . -110.79 151.83 27.34 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.502 1.126 . . . . 0.0 109.277 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 97.4 m-85 -142.72 170.0 16.52 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 111.013 -179.961 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -93.48 -37.53 11.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.438 1.086 . . . . 0.0 109.284 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 115' ' ' ARG . . . . . 0.424 ' N ' ' HD2' ' A' ' 115' ' ' ARG . 0.0 OUTLIER -107.92 149.66 28.04 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.482 1.114 . . . . 0.0 110.298 -179.988 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 116' ' ' GLN . . . . . 0.894 ' CG ' ' CE1' ' A' ' 104' ' ' PHE . 3.6 mt-30 -67.08 -36.71 82.58 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.425 1.078 . . . . 0.0 110.295 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -61.0 -38.7 86.95 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.5 1.125 . . . . 0.0 110.296 -179.96 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -59.09 -27.45 65.57 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.5 1.125 . . . . 0.0 109.351 179.951 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 119' ' ' LEU . . . . . 0.431 ' O ' ' C ' ' A' ' 120' ' ' LYS . 8.5 tp -80.41 -68.72 0.65 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.596 1.185 . . . . 0.0 109.323 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 120' ' ' LYS . . . . . 0.431 ' C ' ' O ' ' A' ' 119' ' ' LEU . 0.3 OUTLIER -38.11 -60.87 0.72 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.414 1.071 . . . . 0.0 109.351 179.96 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 121' ' ' ARG . . . . . 0.651 HH11 ' HG3' ' A' ' 121' ' ' ARG . 0.0 OUTLIER -50.41 -46.98 56.67 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.518 1.136 . . . . 0.0 110.34 179.961 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 122' ' ' HIS . . . . . 0.612 ' CE1' ' SG ' ' A' ' 109' ' ' CYS . 15.8 t60 -54.98 -46.67 75.13 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.448 1.092 . . . . 0.0 109.586 179.95 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 123' ' ' TYR . . . . . 0.412 ' C ' ' N ' ' A' ' 125' ' ' SER . 0.2 OUTLIER -55.4 -41.48 72.75 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.135 . . . . 0.0 110.994 -179.96 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 2.7 mmm-85 -52.3 -16.82 0.92 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 110.298 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 125' ' ' SER . . . . . 0.412 ' N ' ' C ' ' A' ' 123' ' ' TYR . 28.0 p -79.55 -40.57 29.22 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.454 1.096 . . . . 0.0 109.976 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 126' ' ' HIS . . . . . 0.895 ' CG ' HG11 ' A' ' 108' ' ' VAL . 42.3 m-70 . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.527 1.142 . . . . 0.0 109.602 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 104' ' ' PHE . . . . . 0.729 ' CD1' ' HG3' ' A' ' 116' ' ' GLN . 31.3 m-85 . . . . . 0 N--CA 1.452 -0.325 0 CA-C-O 120.535 0.207 . . . . 0.0 110.986 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 105' ' ' VAL . . . . . 0.426 ' HA ' ' O ' ' A' ' 111' ' ' ARG . 70.9 t -116.48 150.5 18.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 0.0 109.305 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 106' ' ' CYS . . . . . 0.818 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 42.0 t -93.62 108.12 19.89 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.46 1.1 . . . . 0.0 108.256 -179.92 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 9.0 mp0 -60.66 -21.43 62.8 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.505 1.128 . . . . 0.0 110.266 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 108' ' ' VAL . . . . . 0.949 HG11 ' CG ' ' A' ' 126' ' ' HIS . 42.8 t -64.5 -68.29 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.435 1.085 . . . . 0.0 109.33 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 109' ' ' CYS . . . . . 1.18 ' O ' ' OG1' ' A' ' 110' ' ' THR . 23.7 p -97.86 -45.56 6.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.436 1.085 . . . . 0.0 108.278 179.963 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 110' ' ' THR . . . . . 1.18 ' OG1' ' O ' ' A' ' 109' ' ' CYS . 21.9 p 119.63 19.64 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.56 1.162 . . . . 0.0 110.356 179.95 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 111' ' ' ARG . . . . . 0.426 ' O ' ' HA ' ' A' ' 105' ' ' VAL . 1.2 mtm180 -71.88 137.41 47.45 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.535 1.147 . . . . 0.0 110.254 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 112' ' ' ALA . . . . . . . . . . . . . . . -106.58 132.54 52.46 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.448 1.092 . . . . 0.0 109.242 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 87.7 m-85 -125.99 154.71 42.52 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.503 1.127 . . . . 0.0 111.002 179.977 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -82.58 -41.93 18.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.476 1.11 . . . . 0.0 109.294 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 115' ' ' ARG . . . . . 0.43 ' O ' ' HB3' ' A' ' 118' ' ' ALA . 3.7 mmt180 -101.54 131.42 47.72 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 110.286 -179.919 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 116' ' ' GLN . . . . . 0.729 ' HG3' ' CD1' ' A' ' 104' ' ' PHE . 4.0 mp0 -52.75 -50.17 64.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.123 . . . . 0.0 110.278 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 1.3 tt0 -47.53 -41.43 21.17 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.55 1.156 . . . . 0.0 110.25 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 118' ' ' ALA . . . . . 0.43 ' HB3' ' O ' ' A' ' 115' ' ' ARG . . . -59.27 -28.21 66.53 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.473 1.108 . . . . 0.0 109.273 -179.955 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 119' ' ' LEU . . . . . 0.468 ' O ' ' C ' ' A' ' 120' ' ' LYS . 6.7 tp -81.15 -64.74 1.12 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 109.248 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 120' ' ' LYS . . . . . 0.468 ' C ' ' O ' ' A' ' 119' ' ' LEU . 0.0 OUTLIER -35.29 -60.4 0.48 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.146 . . . . 0.0 109.331 -179.969 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 121' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -52.84 -49.62 65.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.534 1.146 . . . . 0.0 110.284 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 122' ' ' HIS . . . . . 0.49 ' O ' ' OG ' ' A' ' 125' ' ' SER . 21.4 t60 -49.86 -50.17 46.57 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.493 1.12 . . . . 0.0 109.612 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 123' ' ' TYR . . . . . 0.455 ' O ' ' N ' ' A' ' 126' ' ' HIS . 0.1 OUTLIER -53.69 -59.14 4.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.485 1.116 . . . . 0.0 111.011 -179.994 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 124' ' ' ARG . . . . . 0.451 ' HG2' ' N ' ' A' ' 125' ' ' SER . 0.1 OUTLIER -43.39 -38.45 2.75 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.462 1.102 . . . . 0.0 110.294 179.997 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 125' ' ' SER . . . . . 0.49 ' OG ' ' O ' ' A' ' 122' ' ' HIS . 16.6 p -57.18 -40.09 76.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.547 1.155 . . . . 0.0 110.016 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 126' ' ' HIS . . . . . 0.949 ' CG ' HG11 ' A' ' 108' ' ' VAL . 28.9 m-70 . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.504 1.127 . . . . 0.0 109.636 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 104' ' ' PHE . . . . . 0.629 ' CD1' ' HG2' ' A' ' 116' ' ' GLN . 21.0 m-85 . . . . . 0 N--CA 1.453 -0.311 0 CA-C-O 120.535 0.207 . . . . 0.0 110.993 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 105' ' ' VAL . . . . . . . . . . . . . 78.2 t -132.97 150.27 32.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.471 1.107 . . . . 0.0 109.308 179.961 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 106' ' ' CYS . . . . . 0.899 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 42.0 t -98.31 98.73 9.94 Favored 'General case' 0 C--N 1.327 -0.401 0 O-C-N 124.421 1.076 . . . . 0.0 108.323 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 53.3 mm-40 -52.38 -18.47 1.63 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 110.332 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 108' ' ' VAL . . . . . 0.928 HG11 ' CG ' ' A' ' 126' ' ' HIS . 53.9 t -66.78 -73.19 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.449 1.093 . . . . 0.0 109.277 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 109' ' ' CYS . . . . . 0.999 ' O ' ' OG1' ' A' ' 110' ' ' THR . 22.7 p -95.43 -23.91 16.92 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 108.345 179.949 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 110' ' ' THR . . . . . 0.999 ' OG1' ' O ' ' A' ' 109' ' ' CYS . 27.0 p 93.29 22.51 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.467 1.104 . . . . 0.0 110.425 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 111' ' ' ARG . . . . . 0.553 ' HB2' ' SG ' ' A' ' 109' ' ' CYS . 0.2 OUTLIER -78.36 129.31 34.83 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.453 1.096 . . . . 0.0 110.3 -179.987 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 112' ' ' ALA . . . . . 0.427 ' HA ' ' O ' ' A' ' 104' ' ' PHE . . . -98.54 139.6 34.04 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.534 1.146 . . . . 0.0 109.331 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 90.4 m-85 -128.99 158.68 38.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.469 1.106 . . . . 0.0 110.994 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -82.97 -43.65 16.18 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.47 1.106 . . . . 0.0 109.309 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 115' ' ' ARG . . . . . 0.483 ' HD3' ' HB2' ' A' ' 118' ' ' ALA . 0.0 OUTLIER -103.05 125.77 49.94 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.434 1.084 . . . . 0.0 110.197 -179.974 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 116' ' ' GLN . . . . . 0.629 ' HG2' ' CD1' ' A' ' 104' ' ' PHE . 0.0 OUTLIER -48.94 -42.26 36.74 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 110.32 179.924 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -52.17 -43.71 64.26 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.545 1.153 . . . . 0.0 110.232 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 118' ' ' ALA . . . . . 0.483 ' HB2' ' HD3' ' A' ' 115' ' ' ARG . . . -59.22 -26.59 64.99 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.437 1.086 . . . . 0.0 109.3 -179.962 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 119' ' ' LEU . . . . . 0.475 ' O ' ' C ' ' A' ' 120' ' ' LYS . 11.5 tp -81.33 -65.9 0.95 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.124 . . . . 0.0 109.354 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 120' ' ' LYS . . . . . 0.475 ' C ' ' O ' ' A' ' 119' ' ' LEU . 10.9 ttpp -34.23 -61.87 0.35 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.433 1.083 . . . . 0.0 109.274 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 121' ' ' ARG . . . . . 0.414 HH22 ' HB3' ' A' ' 124' ' ' ARG . 0.0 OUTLIER -53.26 -47.54 69.0 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.144 . . . . 0.0 110.361 179.919 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 122' ' ' HIS . . . . . 0.593 ' O ' ' OG ' ' A' ' 125' ' ' SER . 19.2 t60 -51.37 -48.62 62.45 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.48 1.113 . . . . 0.0 109.57 -179.946 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 123' ' ' TYR . . . . . 0.43 ' O ' ' N ' ' A' ' 126' ' ' HIS . 0.1 OUTLIER -56.29 -58.02 9.76 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.134 . . . . 0.0 110.947 -179.992 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 124' ' ' ARG . . . . . 0.414 ' HB3' HH22 ' A' ' 121' ' ' ARG . 2.3 mmm-85 -46.02 -31.49 2.3 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.533 1.146 . . . . 0.0 110.34 -179.955 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 125' ' ' SER . . . . . 0.593 ' OG ' ' O ' ' A' ' 122' ' ' HIS . 16.9 p -63.93 -39.27 93.78 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.459 1.099 . . . . 0.0 110.051 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 126' ' ' HIS . . . . . 0.928 ' CG ' HG11 ' A' ' 108' ' ' VAL . 29.7 m-70 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.519 1.137 . . . . 0.0 109.584 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 104' ' ' PHE . . . . . 0.69 ' CD1' ' HG2' ' A' ' 116' ' ' GLN . 8.6 m-85 . . . . . 0 N--CA 1.453 -0.295 0 CA-C-O 120.554 0.216 . . . . 0.0 110.998 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 105' ' ' VAL . . . . . . . . . . . . . 73.1 t -129.24 149.28 33.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.483 1.115 . . . . 0.0 109.347 179.948 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 106' ' ' CYS . . . . . 0.917 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 31.6 t -97.8 88.18 4.23 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 108.275 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 11.4 mm-40 -41.54 -27.81 0.11 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.459 1.099 . . . . 0.0 110.315 179.941 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 108' ' ' VAL . . . . . 0.985 HG11 ' CG ' ' A' ' 126' ' ' HIS . 73.3 t -56.45 -73.08 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.495 1.122 . . . . 0.0 109.326 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 109' ' ' CYS . . . . . 0.803 ' C ' HG23 ' A' ' 110' ' ' THR . 12.5 p -103.24 -2.01 27.93 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 108.366 179.926 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 110' ' ' THR . . . . . 0.857 ' N ' ' O ' ' A' ' 106' ' ' CYS . 1.4 p 73.61 22.48 2.61 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 110.394 179.948 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 111' ' ' ARG . . . . . 0.6 ' HB2' ' SG ' ' A' ' 109' ' ' CYS . 0.0 OUTLIER -71.06 125.75 27.73 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.495 1.122 . . . . 0.0 110.259 -179.957 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 112' ' ' ALA . . . . . . . . . . . . . . . -99.28 139.84 34.34 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.471 1.107 . . . . 0.0 109.331 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 86.0 m-85 -130.97 155.67 46.4 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.552 1.158 . . . . 0.0 110.998 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -83.16 -38.38 22.44 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.467 1.104 . . . . 0.0 109.293 179.947 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 115' ' ' ARG . . . . . 0.497 ' O ' ' HB3' ' A' ' 118' ' ' ALA . 4.9 mmt180 -104.36 122.82 46.26 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.541 1.151 . . . . 0.0 110.306 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 116' ' ' GLN . . . . . 0.69 ' HG2' ' CD1' ' A' ' 104' ' ' PHE . 3.6 mm-40 -46.39 -50.61 16.33 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 110.366 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 117' ' ' GLU . . . . . 0.411 ' O ' ' HB2' ' A' ' 121' ' ' ARG . 0.4 OUTLIER -48.49 -36.94 16.22 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.544 1.152 . . . . 0.0 110.258 -179.994 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 118' ' ' ALA . . . . . 0.497 ' HB3' ' O ' ' A' ' 115' ' ' ARG . . . -63.0 -30.15 71.38 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.495 1.122 . . . . 0.0 109.267 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 119' ' ' LEU . . . . . 0.455 ' N ' ' O ' ' A' ' 116' ' ' GLN . 9.5 tp -76.56 -65.74 0.9 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.561 1.163 . . . . 0.0 109.293 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 120' ' ' LYS . . . . . 0.408 ' C ' ' O ' ' A' ' 119' ' ' LEU . 0.2 OUTLIER -39.57 -59.92 1.04 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 109.314 179.975 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 121' ' ' ARG . . . . . 0.411 ' HB2' ' O ' ' A' ' 117' ' ' GLU . 0.1 OUTLIER -52.71 -43.46 65.66 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.575 1.172 . . . . 0.0 110.273 -179.933 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 122' ' ' HIS . . . . . 0.429 ' HB3' ' O ' ' A' ' 119' ' ' LEU . 51.4 t60 -57.67 -53.6 56.34 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.545 1.153 . . . . 0.0 109.602 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 123' ' ' TYR . . . . . 0.511 ' CE1' HG23 ' A' ' 108' ' ' VAL . 0.1 OUTLIER -50.41 -31.71 15.66 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.544 1.152 . . . . 0.0 111.054 179.99 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -68.14 -22.9 64.84 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.459 1.099 . . . . 0.0 110.351 179.939 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 55.8 p -76.43 -23.47 53.96 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.541 1.151 . . . . 0.0 110.014 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 126' ' ' HIS . . . . . 0.985 ' CG ' HG11 ' A' ' 108' ' ' VAL . 37.6 m-70 . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.537 1.148 . . . . 0.0 109.561 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 110.261 -0.274 . . . . 0.0 110.261 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -179.08 164.03 1.38 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.553 1.158 . . . . 0.0 110.1 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 104' ' ' PHE . . . . . 0.847 ' CD1' ' HG2' ' A' ' 116' ' ' GLN . 22.7 m-85 -94.04 83.51 4.33 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.539 1.15 . . . . 0.0 111.021 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 105' ' ' VAL . . . . . 0.64 HG13 ' O ' ' A' ' 110' ' ' THR . 41.4 t -111.4 148.12 14.89 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.495 1.122 . . . . 0.0 109.275 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 106' ' ' CYS . . . . . 0.683 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 50.8 t -86.41 111.75 20.81 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.608 1.193 . . . . 0.0 108.276 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 13.0 mm-40 -64.5 -25.28 67.92 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.462 1.102 . . . . 0.0 110.278 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 108' ' ' VAL . . . . . 0.948 HG11 ' CG ' ' A' ' 126' ' ' HIS . 24.5 t -63.85 -64.07 0.75 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.508 1.13 . . . . 0.0 109.305 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 109' ' ' CYS . . . . . 0.931 ' O ' ' HB ' ' A' ' 110' ' ' THR . 16.8 p -103.73 -53.81 2.7 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 108.358 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 110' ' ' THR . . . . . 0.931 ' HB ' ' O ' ' A' ' 109' ' ' CYS . 10.8 t 135.55 -9.66 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.557 1.161 . . . . 0.0 110.393 179.928 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 111' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -45.99 119.55 2.31 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.515 1.134 . . . . 0.0 110.291 -179.958 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 112' ' ' ALA . . . . . 0.491 ' HB2' HG22 ' A' ' 105' ' ' VAL . . . -94.26 148.37 22.27 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.36 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . 0.484 ' O ' ' HB2' ' A' ' 104' ' ' PHE . 96.1 m-85 -137.6 140.53 41.01 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.421 1.076 . . . . 0.0 111.006 -179.958 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -72.27 -35.07 68.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 109.342 179.963 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 115' ' ' ARG . . . . . 0.531 ' O ' ' HB3' ' A' ' 118' ' ' ALA . 2.0 mmm-85 -105.77 120.52 41.91 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.533 1.145 . . . . 0.0 110.282 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 116' ' ' GLN . . . . . 0.847 ' HG2' ' CD1' ' A' ' 104' ' ' PHE . 0.8 OUTLIER -45.99 -51.22 13.88 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.47 1.106 . . . . 0.0 110.244 179.979 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 2.0 tt0 -49.99 -35.16 23.45 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.146 . . . . 0.0 110.327 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 118' ' ' ALA . . . . . 0.531 ' HB3' ' O ' ' A' ' 115' ' ' ARG . . . -65.22 -27.07 68.41 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.46 1.1 . . . . 0.0 109.297 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 119' ' ' LEU . . . . . 0.568 ' O ' ' N ' ' A' ' 122' ' ' HIS . 7.1 tp -78.91 -64.75 1.11 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.532 1.145 . . . . 0.0 109.298 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.37 -49.07 3.81 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 109.287 -179.956 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 121' ' ' ARG . . . . . . . . . . . . . 30.7 ttp180 -60.22 -32.62 71.29 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.519 1.137 . . . . 0.0 110.302 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 122' ' ' HIS . . . . . 0.568 ' N ' ' O ' ' A' ' 119' ' ' LEU . 41.0 t60 -69.12 -53.06 22.18 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.434 1.084 . . . . 0.0 109.587 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 123' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -47.96 -25.19 1.27 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.437 1.086 . . . . 0.0 111.01 -179.958 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 124' ' ' ARG . . . . . 0.488 ' CZ ' ' O ' ' A' ' 128' ' ' ASN . 0.0 OUTLIER -64.74 -27.66 69.05 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.502 1.126 . . . . 0.0 110.288 -179.972 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 88.0 p -72.88 -22.36 60.78 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.51 1.131 . . . . 0.0 109.954 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 126' ' ' HIS . . . . . 0.948 ' CG ' HG11 ' A' ' 108' ' ' VAL . 58.7 m-70 -82.93 4.08 27.26 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 0.0 109.62 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 127' ' ' THR . . . . . . . . . . . . . 1.6 p -131.67 -80.17 0.51 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.488 1.118 . . . . 0.0 110.373 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 128' ' ' ASN . . . . . 0.488 ' O ' ' CZ ' ' A' ' 124' ' ' ARG . 37.1 t-20 -152.86 97.56 2.23 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.515 1.134 . . . . 0.0 109.353 179.957 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 129' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -173.09 83.0 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.531 1.144 . . . . 0.0 110.3 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 130' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.52 1.138 . . . . 0.0 109.323 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 18.8 mmm180 . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 110.274 -0.269 . . . . 0.0 110.274 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -153.23 165.81 34.53 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.538 1.149 . . . . 0.0 109.962 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 104' ' ' PHE . . . . . 0.783 ' CD1' ' HG3' ' A' ' 116' ' ' GLN . 8.6 m-85 -73.41 89.58 1.64 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 110.995 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 105' ' ' VAL . . . . . . . . . . . . . 40.5 t -121.18 149.69 24.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.423 1.077 . . . . 0.0 109.298 -179.97 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 106' ' ' CYS . . . . . 0.788 ' O ' ' N ' ' A' ' 110' ' ' THR . 50.7 t -95.54 94.43 7.77 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.433 1.083 . . . . 0.0 108.288 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 28.4 mp0 -50.07 -30.61 11.26 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.472 1.107 . . . . 0.0 110.3 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 108' ' ' VAL . . . . . 0.946 HG11 ' CG ' ' A' ' 126' ' ' HIS . 38.2 t -55.07 -65.56 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.555 1.159 . . . . 0.0 109.373 179.941 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 109' ' ' CYS . . . . . 0.836 ' O ' ' CB ' ' A' ' 110' ' ' THR . 15.4 p -102.44 -44.51 5.35 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.443 1.089 . . . . 0.0 108.279 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 110' ' ' THR . . . . . 0.836 ' CB ' ' O ' ' A' ' 109' ' ' CYS . 14.2 t 119.54 12.79 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 0.0 110.444 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 111' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -66.72 119.14 11.29 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.474 1.109 . . . . 0.0 110.334 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 112' ' ' ALA . . . . . . . . . . . . . . . -92.22 143.66 26.2 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.518 1.136 . . . . 0.0 109.303 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 86.2 m-85 -133.35 157.91 44.31 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.111 . . . . 0.0 111.002 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -86.45 -40.71 15.07 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.563 1.164 . . . . 0.0 109.284 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 115' ' ' ARG . . . . . 0.521 ' O ' ' HB3' ' A' ' 118' ' ' ALA . 14.7 mmt180 -103.41 123.81 47.54 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.5 1.125 . . . . 0.0 110.283 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 116' ' ' GLN . . . . . 0.783 ' HG3' ' CD1' ' A' ' 104' ' ' PHE . 5.7 mp0 -43.02 -56.36 3.36 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.509 1.13 . . . . 0.0 110.281 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 117' ' ' GLU . . . . . 0.453 ' O ' ' HB2' ' A' ' 121' ' ' ARG . 1.0 OUTLIER -42.99 -43.61 4.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.428 1.08 . . . . 0.0 110.218 -179.944 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 118' ' ' ALA . . . . . 0.521 ' HB3' ' O ' ' A' ' 115' ' ' ARG . . . -54.71 -36.23 64.5 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.545 1.153 . . . . 0.0 109.334 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 119' ' ' LEU . . . . . 0.51 ' N ' ' O ' ' A' ' 116' ' ' GLN . 4.9 tp -72.06 -64.85 0.86 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.444 1.09 . . . . 0.0 109.257 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -43.27 -55.02 4.23 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.51 1.131 . . . . 0.0 109.306 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 121' ' ' ARG . . . . . 0.453 ' HB2' ' O ' ' A' ' 117' ' ' GLU . 4.2 mtt-85 -54.94 -33.91 62.69 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.481 1.113 . . . . 0.0 110.354 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 122' ' ' HIS . . . . . 0.474 ' HB3' ' O ' ' A' ' 119' ' ' LEU . 41.8 t60 -69.68 -53.51 18.26 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.546 1.153 . . . . 0.0 109.6 179.953 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 123' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -47.7 -30.04 3.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.461 1.101 . . . . 0.0 111.036 179.92 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 124' ' ' ARG . . . . . 0.549 ' HG2' ' O ' ' A' ' 124' ' ' ARG . 0.1 OUTLIER -62.7 -23.01 66.93 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.548 1.155 . . . . 0.0 110.335 179.976 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 125' ' ' SER . . . . . 0.492 ' N ' ' HD2' ' A' ' 124' ' ' ARG . 97.3 p -74.5 -29.66 61.51 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.488 1.118 . . . . 0.0 109.996 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 126' ' ' HIS . . . . . 0.946 ' CG ' HG11 ' A' ' 108' ' ' VAL . 70.1 m-70 -76.94 -44.35 31.81 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.522 1.139 . . . . 0.0 109.647 179.922 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 127' ' ' THR . . . . . 0.459 ' C ' ' O ' ' A' ' 126' ' ' HIS . 12.9 m -34.08 -36.06 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.531 1.144 . . . . 0.0 110.398 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 128' ' ' ASN . . . . . 0.467 ' N ' ' O ' ' A' ' 126' ' ' HIS . 0.5 OUTLIER -177.52 103.4 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.536 1.147 . . . . 0.0 109.362 179.971 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 129' ' ' GLU . . . . . . . . . . . . . 1.6 mp0 -62.62 80.79 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.453 1.096 . . . . 0.0 110.346 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 130' ' ' LYS . . . . . 0.424 ' N ' ' O ' ' A' ' 128' ' ' ASN . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.503 1.127 . . . . 0.0 109.249 -179.95 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 110.301 -0.259 . . . . 0.0 110.301 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 3.6 m -115.34 162.05 17.65 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.51 1.131 . . . . 0.0 109.984 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 104' ' ' PHE . . . . . 0.616 ' CE1' ' HG3' ' A' ' 116' ' ' GLN . 35.3 m-85 -103.12 116.72 33.03 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.473 1.108 . . . . 0.0 110.978 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 105' ' ' VAL . . . . . . . . . . . . . 94.1 t -134.96 150.0 29.6 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 0.0 109.265 179.959 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 106' ' ' CYS . . . . . 0.719 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 51.0 t -90.15 121.2 31.98 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.45 1.094 . . . . 0.0 108.277 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -72.98 -7.24 50.23 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.509 1.131 . . . . 0.0 110.321 179.954 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 108' ' ' VAL . . . . . 0.887 HG11 ' CG ' ' A' ' 126' ' ' HIS . 24.4 t -85.77 -69.14 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 0.0 109.31 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 109' ' ' CYS . . . . . 0.917 ' O ' HG22 ' A' ' 110' ' ' THR . 31.6 p -92.03 -58.34 2.43 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.476 1.11 . . . . 0.0 108.338 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 110' ' ' THR . . . . . 0.917 HG22 ' O ' ' A' ' 109' ' ' CYS . 4.8 t 128.86 20.83 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.548 1.155 . . . . 0.0 110.429 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 111' ' ' ARG . . . . . 0.423 ' HG3' ' SG ' ' A' ' 109' ' ' CYS . 0.7 OUTLIER -76.14 127.86 33.78 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.554 1.159 . . . . 0.0 110.328 -179.996 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 112' ' ' ALA . . . . . 0.524 ' HA ' ' O ' ' A' ' 104' ' ' PHE . . . -98.29 146.15 25.95 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.136 . . . . 0.0 109.383 179.945 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 90.5 m-85 -136.36 171.19 14.85 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.45 1.094 . . . . 0.0 110.975 -179.955 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -94.19 -39.18 10.69 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.482 1.114 . . . . 0.0 109.306 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 8.7 mmp_? -107.12 124.85 50.28 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.47 1.106 . . . . 0.0 110.263 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 116' ' ' GLN . . . . . 0.616 ' HG3' ' CE1' ' A' ' 104' ' ' PHE . 0.0 OUTLIER -50.14 -33.59 19.42 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 0.0 110.24 -179.993 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 2.2 tt0 -60.94 -41.89 97.14 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.489 1.118 . . . . 0.0 110.258 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -59.77 -26.83 66.02 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.116 . . . . 0.0 109.286 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 119' ' ' LEU . . . . . 0.448 ' O ' ' C ' ' A' ' 120' ' ' LYS . 9.3 tp -76.49 -67.41 0.7 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.61 1.194 . . . . 0.0 109.314 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 120' ' ' LYS . . . . . 0.448 ' C ' ' O ' ' A' ' 119' ' ' LEU . 17.3 tttt -36.35 -56.45 0.78 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.553 1.158 . . . . 0.0 109.299 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 121' ' ' ARG . . . . . 0.414 ' HD2' ' NH1' ' A' ' 124' ' ' ARG . 0.0 OUTLIER -50.68 -49.18 57.9 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.462 1.101 . . . . 0.0 110.295 -179.97 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 122' ' ' HIS . . . . . 0.448 ' N ' ' O ' ' A' ' 119' ' ' LEU . 17.0 t60 -54.28 -48.1 71.6 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.497 1.123 . . . . 0.0 109.618 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 123' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -51.63 -44.38 62.93 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.512 1.132 . . . . 0.0 110.968 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 124' ' ' ARG . . . . . 0.414 ' NH1' ' HD2' ' A' ' 121' ' ' ARG . 0.2 OUTLIER -48.38 -24.22 1.17 Allowed 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.585 1.178 . . . . 0.0 110.316 -179.994 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 53.1 p -69.74 -44.4 70.33 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 109.996 -179.972 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 126' ' ' HIS . . . . . 0.887 ' CG ' HG11 ' A' ' 108' ' ' VAL . 61.5 m-70 -61.67 -30.34 70.66 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.534 1.146 . . . . 0.0 109.592 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 127' ' ' THR . . . . . 0.413 ' OG1' ' HA ' ' A' ' 124' ' ' ARG . 0.9 OUTLIER -40.02 -27.83 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 110.385 -179.997 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 128' ' ' ASN . . . . . 0.445 ' OD1' ' N ' ' A' ' 129' ' ' GLU . 2.3 p30 -134.08 -48.59 0.79 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.536 1.148 . . . . 0.0 109.258 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 129' ' ' GLU . . . . . 0.445 ' N ' ' OD1' ' A' ' 128' ' ' ASN . 0.7 OUTLIER -39.17 -36.44 0.32 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.505 1.128 . . . . 0.0 110.288 -179.88 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 130' ' ' LYS . . . . . . . . . . . . . 6.4 ttpt . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.14 . . . . 0.0 109.318 179.954 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 4.3 mpt_? . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 110.314 -0.254 . . . . 0.0 110.314 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -176.04 165.35 2.9 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.46 1.1 . . . . 0.0 109.973 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 104' ' ' PHE . . . . . 0.729 ' CD1' ' HG3' ' A' ' 116' ' ' GLN . 74.5 m-85 -111.46 92.06 3.89 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.458 1.099 . . . . 0.0 111.002 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 105' ' ' VAL . . . . . . . . . . . . . 69.6 t -105.43 150.68 7.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.536 0 O-C-N 124.516 1.135 . . . . 0.0 109.255 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 106' ' ' CYS . . . . . 0.666 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 48.5 t -90.04 132.48 35.36 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.118 . . . . 0.0 108.256 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 22.5 mm-40 -82.86 -5.53 59.04 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.465 1.103 . . . . 0.0 110.27 -179.938 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 108' ' ' VAL . . . . . 0.907 HG11 ' CG ' ' A' ' 126' ' ' HIS . 20.2 t -88.7 -66.28 0.86 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.451 1.094 . . . . 0.0 109.372 179.958 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 109' ' ' CYS . . . . . 0.904 ' O ' HG22 ' A' ' 110' ' ' THR . 31.8 p -95.47 -58.84 2.02 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.558 1.161 . . . . 0.0 108.25 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 110' ' ' THR . . . . . 0.904 HG22 ' O ' ' A' ' 109' ' ' CYS . 3.8 t 131.33 16.2 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 110.424 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 111' ' ' ARG . . . . . 0.431 ' HG3' ' SG ' ' A' ' 109' ' ' CYS . 0.8 OUTLIER -71.22 128.45 35.96 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.459 1.1 . . . . 0.0 110.288 -179.925 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 112' ' ' ALA . . . . . 0.445 ' HA ' ' O ' ' A' ' 104' ' ' PHE . . . -95.74 150.81 19.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.542 1.151 . . . . 0.0 109.282 -179.942 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 97.2 m-85 -142.15 166.39 24.83 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.457 1.098 . . . . 0.0 111.0 -179.936 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 114' ' ' ALA . . . . . 0.403 ' O ' ' CE2' ' A' ' 104' ' ' PHE . . . -93.07 -36.09 12.88 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.52 1.138 . . . . 0.0 109.321 179.967 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -108.72 134.1 51.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 110.284 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 116' ' ' GLN . . . . . 0.729 ' HG3' ' CD1' ' A' ' 104' ' ' PHE . 0.7 OUTLIER -56.85 -37.03 70.73 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.464 1.102 . . . . 0.0 110.308 -179.987 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 2.6 tt0 -60.05 -39.36 85.69 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 1.118 . . . . 0.0 110.296 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -60.59 -25.54 66.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.425 1.078 . . . . 0.0 109.274 -179.929 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 119' ' ' LEU . . . . . 0.484 ' O ' ' N ' ' A' ' 122' ' ' HIS . 13.3 tp -81.8 -68.71 0.67 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.358 1.036 . . . . 0.0 109.257 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 120' ' ' LYS . . . . . 0.465 ' C ' ' O ' ' A' ' 119' ' ' LEU . 0.0 OUTLIER -34.61 -54.01 0.54 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.55 1.157 . . . . 0.0 109.368 179.973 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 121' ' ' ARG . . . . . . . . . . . . . 8.9 tpp180 -54.96 -50.36 69.12 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.527 1.142 . . . . 0.0 110.318 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 122' ' ' HIS . . . . . 0.484 ' N ' ' O ' ' A' ' 119' ' ' LEU . 18.1 t60 -50.95 -48.51 60.9 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.543 1.152 . . . . 0.0 109.604 179.961 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 123' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -49.75 -42.32 46.04 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.544 1.153 . . . . 0.0 110.966 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -51.68 -28.56 15.1 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.411 1.069 . . . . 0.0 110.25 -179.946 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 53.1 p -69.28 -27.19 65.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.54 1.15 . . . . 0.0 109.967 -179.947 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 126' ' ' HIS . . . . . 0.907 ' CG ' HG11 ' A' ' 108' ' ' VAL . 39.5 m-70 -76.08 1.56 15.26 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.134 . . . . 0.0 109.595 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 127' ' ' THR . . . . . . . . . . . . . 36.7 p -127.48 -100.25 0.36 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.532 1.145 . . . . 0.0 110.37 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 128' ' ' ASN . . . . . . . . . . . . . 29.2 t-20 177.44 96.07 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.587 1.179 . . . . 0.0 109.286 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 129' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -164.51 82.91 0.4 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.5 1.125 . . . . 0.0 110.228 179.969 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 130' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.562 1.164 . . . . 0.0 109.285 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 102' ' ' ARG . . . . . 0.404 ' N ' ' HD2' ' A' ' 102' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 110.321 -0.252 . . . . 0.0 110.321 . . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -124.35 167.95 13.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.53 1.144 . . . . 0.0 110.079 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 104' ' ' PHE . . . . . 0.668 ' CD1' ' HG2' ' A' ' 116' ' ' GLN . 16.9 m-85 -81.79 88.42 6.3 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.5 1.125 . . . . 0.0 110.974 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 105' ' ' VAL . . . . . 0.414 HG22 ' HB2' ' A' ' 112' ' ' ALA . 55.3 t -114.15 149.59 16.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.516 1.135 . . . . 0.0 109.35 179.937 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 106' ' ' CYS . . . . . 0.735 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 50.3 t -88.09 103.26 15.57 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 108.319 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 6.5 mm-40 -57.92 -23.75 54.8 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.118 . . . . 0.0 110.319 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 108' ' ' VAL . . . . . 0.965 HG11 ' CG ' ' A' ' 126' ' ' HIS . 27.4 t -65.56 -67.1 0.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.423 1.077 . . . . 0.0 109.297 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 109' ' ' CYS . . . . . 0.864 ' O ' HG22 ' A' ' 110' ' ' THR . 15.7 p -99.5 -51.25 3.83 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.486 1.116 . . . . 0.0 108.349 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 110' ' ' THR . . . . . 0.864 HG22 ' O ' ' A' ' 109' ' ' CYS . 5.0 t 130.51 0.73 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.468 1.105 . . . . 0.0 110.378 179.943 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 111' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -56.83 120.99 8.82 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.578 1.174 . . . . 0.0 110.273 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 112' ' ' ALA . . . . . 0.414 ' HB2' HG22 ' A' ' 105' ' ' VAL . . . -94.23 148.08 22.55 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.49 1.119 . . . . 0.0 109.311 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 96.4 m-85 -137.14 150.54 48.02 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.547 1.154 . . . . 0.0 110.991 179.947 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -80.23 -37.2 33.52 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.447 1.092 . . . . 0.0 109.321 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 115' ' ' ARG . . . . . 0.438 ' O ' ' HB3' ' A' ' 118' ' ' ALA . 9.3 mmm-85 -105.79 120.51 41.91 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 110.28 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 116' ' ' GLN . . . . . 0.668 ' HG2' ' CD1' ' A' ' 104' ' ' PHE . 4.2 mt-30 -44.67 -49.99 10.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 0.0 110.298 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -48.17 -40.95 25.61 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.129 . . . . 0.0 110.267 -179.945 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 118' ' ' ALA . . . . . 0.438 ' HB3' ' O ' ' A' ' 115' ' ' ARG . . . -61.17 -30.15 70.23 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 109.321 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 119' ' ' LEU . . . . . 0.445 ' N ' ' O ' ' A' ' 116' ' ' GLN . 5.9 tp -76.95 -63.88 1.26 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.431 1.082 . . . . 0.0 109.24 -179.959 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 13.0 ttpp -41.28 -53.29 3.27 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.566 1.166 . . . . 0.0 109.338 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 121' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -57.31 -40.87 78.76 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.509 1.131 . . . . 0.0 110.315 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 122' ' ' HIS . . . . . 0.425 ' N ' ' O ' ' A' ' 119' ' ' LEU . 25.8 t60 -61.84 -52.13 65.42 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.473 1.108 . . . . 0.0 109.592 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 123' ' ' TYR . . . . . 0.419 ' CE1' HG23 ' A' ' 108' ' ' VAL . 0.1 OUTLIER -47.84 -44.97 29.49 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.515 1.135 . . . . 0.0 111.024 179.973 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 124' ' ' ARG . . . . . 0.438 ' O ' ' CB ' ' A' ' 127' ' ' THR . 0.0 OUTLIER -44.7 -48.15 10.66 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.546 1.154 . . . . 0.0 110.339 179.99 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 83.6 p -48.09 -46.25 33.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.548 1.155 . . . . 0.0 109.966 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 126' ' ' HIS . . . . . 0.965 ' CG ' HG11 ' A' ' 108' ' ' VAL . 58.3 m-70 -58.23 -42.75 86.99 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.502 1.126 . . . . 0.0 109.57 -179.951 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 127' ' ' THR . . . . . 0.458 ' C ' ' O ' ' A' ' 126' ' ' HIS . 3.3 m -34.2 -36.48 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.423 1.077 . . . . 0.0 110.383 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 128' ' ' ASN . . . . . 0.458 ' N ' ' O ' ' A' ' 126' ' ' HIS . 1.4 t30 177.59 111.27 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.605 1.19 . . . . 0.0 109.291 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 129' ' ' GLU . . . . . 0.444 ' OE1' ' N ' ' A' ' 130' ' ' LYS . 9.8 tm-20 -68.89 -63.66 1.02 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.458 1.099 . . . . 0.0 110.3 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 130' ' ' LYS . . . . . 0.444 ' N ' ' OE1' ' A' ' 129' ' ' GLU . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.435 0 O-C-N 124.487 1.117 . . . . 0.0 109.292 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 3.0 ttp85 . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 110.317 -0.253 . . . . 0.0 110.317 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -172.52 167.16 5.58 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.485 1.116 . . . . 0.0 109.973 -179.946 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 104' ' ' PHE . . . . . 0.649 ' CE1' ' HG3' ' A' ' 116' ' ' GLN . 16.1 m-85 -81.66 97.41 7.88 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.131 . . . . 0.0 110.975 -179.956 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 105' ' ' VAL . . . . . 0.612 HG13 ' O ' ' A' ' 110' ' ' THR . 81.8 t -122.01 147.91 25.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.451 1.095 . . . . 0.0 109.317 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 106' ' ' CYS . . . . . 0.71 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 53.9 t -86.76 101.01 12.91 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 0.0 108.326 179.965 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 31.6 mm-40 -56.31 -24.85 46.18 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.487 1.117 . . . . 0.0 110.332 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 108' ' ' VAL . . . . . 0.967 HG11 ' CG ' ' A' ' 126' ' ' HIS . 24.2 t -64.46 -65.94 0.51 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.454 1.096 . . . . 0.0 109.309 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 109' ' ' CYS . . . . . 0.864 ' O ' HG22 ' A' ' 110' ' ' THR . 15.0 p -100.91 -51.21 3.61 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.551 1.157 . . . . 0.0 108.243 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 110' ' ' THR . . . . . 0.864 HG22 ' O ' ' A' ' 109' ' ' CYS . 3.9 t 132.54 -7.21 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.504 1.127 . . . . 0.0 110.374 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 111' ' ' ARG . . . . . 0.403 ' HB2' ' SG ' ' A' ' 109' ' ' CYS . 0.1 OUTLIER -48.79 122.15 5.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.508 1.13 . . . . 0.0 110.307 -179.973 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 112' ' ' ALA . . . . . . . . . . . . . . . -97.05 146.25 25.19 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.563 1.164 . . . . 0.0 109.314 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 96.6 m-85 -135.31 150.93 50.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.102 . . . . 0.0 111.043 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -80.74 -37.17 30.98 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.534 1.146 . . . . 0.0 109.308 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 115' ' ' ARG . . . . . 0.481 ' O ' ' HB3' ' A' ' 118' ' ' ALA . 0.4 OUTLIER -104.5 123.23 47.12 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.535 1.147 . . . . 0.0 110.302 179.994 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 116' ' ' GLN . . . . . 0.649 ' HG3' ' CE1' ' A' ' 104' ' ' PHE . 5.6 mt-30 -46.57 -51.11 16.31 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.471 1.107 . . . . 0.0 110.299 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 1.7 tt0 -49.11 -38.86 26.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 0.0 110.302 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 118' ' ' ALA . . . . . 0.481 ' HB3' ' O ' ' A' ' 115' ' ' ARG . . . -62.35 -30.38 71.14 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 109.248 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 119' ' ' LEU . . . . . 0.447 ' O ' ' HB3' ' A' ' 122' ' ' HIS . 5.6 tp -76.47 -63.42 1.34 Allowed 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.569 1.168 . . . . 0.0 109.294 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 1.3 tptm -42.03 -58.35 2.12 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.452 1.095 . . . . 0.0 109.319 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 121' ' ' ARG . . . . . 0.551 ' HA ' HH21 ' A' ' 124' ' ' ARG . 0.0 OUTLIER -51.18 -40.42 58.6 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.5 1.125 . . . . 0.0 110.304 179.95 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 122' ' ' HIS . . . . . 0.447 ' HB3' ' O ' ' A' ' 119' ' ' LEU . 25.6 t60 -63.39 -53.13 57.32 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.459 1.1 . . . . 0.0 109.564 -179.956 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 123' ' ' TYR . . . . . 0.451 ' CE1' HG23 ' A' ' 108' ' ' VAL . 0.1 OUTLIER -47.25 -43.66 22.22 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.138 . . . . 0.0 111.012 -179.979 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 124' ' ' ARG . . . . . 0.551 HH21 ' HA ' ' A' ' 121' ' ' ARG . 0.4 OUTLIER -45.69 -47.05 15.15 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 0.0 110.242 -179.951 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 125' ' ' SER . . . . . 0.465 ' O ' ' CG ' ' A' ' 128' ' ' ASN . 87.8 p -49.54 -43.68 45.98 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.508 1.13 . . . . 0.0 109.989 -179.948 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 126' ' ' HIS . . . . . 0.967 ' CG ' HG11 ' A' ' 108' ' ' VAL . 60.0 m-70 -60.93 -44.03 97.78 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.514 1.134 . . . . 0.0 109.599 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 127' ' ' THR . . . . . 0.489 ' C ' ' O ' ' A' ' 126' ' ' HIS . 2.3 m -30.93 -45.92 0.08 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.493 1.12 . . . . 0.0 110.422 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 128' ' ' ASN . . . . . 0.465 ' CG ' ' O ' ' A' ' 125' ' ' SER . 0.8 OUTLIER -43.75 -59.85 2.05 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.525 1.141 . . . . 0.0 109.295 -179.985 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 129' ' ' GLU . . . . . 0.436 ' N ' ' O ' ' A' ' 126' ' ' HIS . 4.2 mp0 -126.27 -146.29 0.34 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.461 1.101 . . . . 0.0 110.286 -179.955 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 130' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 109.28 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 102' ' ' ARG . . . . . 0.41 ' HG2' ' N ' ' A' ' 103' ' ' SER . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 110.351 -0.24 . . . . 0.0 110.351 . . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 103' ' ' SER . . . . . 0.41 ' N ' ' HG2' ' A' ' 102' ' ' ARG . 1.1 m -158.1 165.21 35.57 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.514 1.134 . . . . 0.0 109.968 179.945 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 104' ' ' PHE . . . . . 0.894 ' CE1' ' CG ' ' A' ' 116' ' ' GLN . 53.4 m-85 -103.36 108.46 19.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.427 1.079 . . . . 0.0 111.046 179.93 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 105' ' ' VAL . . . . . 0.411 ' HA ' ' O ' ' A' ' 111' ' ' ARG . 79.0 t -121.06 150.25 24.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.504 1.127 . . . . 0.0 109.282 -179.958 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 106' ' ' CYS . . . . . 0.768 ' O ' ' HA ' ' A' ' 110' ' ' THR . 45.2 t -97.49 128.84 44.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.438 1.086 . . . . 0.0 108.29 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 37.3 mm-40 -78.2 4.56 12.33 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.507 1.129 . . . . 0.0 110.265 -179.96 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 108' ' ' VAL . . . . . 0.895 HG11 ' CG ' ' A' ' 126' ' ' HIS . 49.9 t -102.19 -69.46 0.81 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.45 1.094 . . . . 0.0 109.319 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 109' ' ' CYS . . . . . 0.906 ' SG ' ' HB2' ' A' ' 111' ' ' ARG . 20.9 p -103.31 25.46 9.53 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.509 1.131 . . . . 0.0 108.254 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 110' ' ' THR . . . . . 0.768 ' HA ' ' O ' ' A' ' 106' ' ' CYS . 5.6 p 37.82 27.64 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.107 . . . . 0.0 110.365 179.955 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 111' ' ' ARG . . . . . 0.906 ' HB2' ' SG ' ' A' ' 109' ' ' CYS . 0.0 OUTLIER -74.65 141.12 44.64 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.462 1.101 . . . . 0.0 110.281 179.987 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 112' ' ' ALA . . . . . 0.547 ' HA ' ' O ' ' A' ' 104' ' ' PHE . . . -110.79 151.83 27.34 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.502 1.126 . . . . 0.0 109.277 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 97.4 m-85 -142.72 170.0 16.52 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 111.013 -179.961 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -93.48 -37.53 11.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.438 1.086 . . . . 0.0 109.284 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 115' ' ' ARG . . . . . 0.424 ' N ' ' HD2' ' A' ' 115' ' ' ARG . 0.0 OUTLIER -107.92 149.66 28.04 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.482 1.114 . . . . 0.0 110.298 -179.988 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 116' ' ' GLN . . . . . 0.894 ' CG ' ' CE1' ' A' ' 104' ' ' PHE . 3.6 mt-30 -67.08 -36.71 82.58 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.425 1.078 . . . . 0.0 110.295 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -61.0 -38.7 86.95 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.5 1.125 . . . . 0.0 110.296 -179.96 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -59.09 -27.45 65.57 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.5 1.125 . . . . 0.0 109.351 179.951 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 119' ' ' LEU . . . . . 0.431 ' O ' ' C ' ' A' ' 120' ' ' LYS . 8.5 tp -80.41 -68.72 0.65 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.596 1.185 . . . . 0.0 109.323 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 120' ' ' LYS . . . . . 0.431 ' C ' ' O ' ' A' ' 119' ' ' LEU . 0.3 OUTLIER -38.11 -60.87 0.72 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.414 1.071 . . . . 0.0 109.351 179.96 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 121' ' ' ARG . . . . . 0.651 HH11 ' HG3' ' A' ' 121' ' ' ARG . 0.0 OUTLIER -50.41 -46.98 56.67 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.518 1.136 . . . . 0.0 110.34 179.961 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 122' ' ' HIS . . . . . 0.599 ' CE1' ' SG ' ' A' ' 109' ' ' CYS . 15.8 t60 -54.98 -46.67 75.13 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.448 1.092 . . . . 0.0 109.586 179.95 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 123' ' ' TYR . . . . . 0.412 ' C ' ' N ' ' A' ' 125' ' ' SER . 0.2 OUTLIER -55.4 -41.48 72.75 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.135 . . . . 0.0 110.994 -179.96 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 124' ' ' ARG . . . . . 0.48 ' O ' ' OG1' ' A' ' 127' ' ' THR . 2.7 mmm-85 -52.3 -16.82 0.92 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 110.298 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 125' ' ' SER . . . . . 0.443 ' O ' ' CG ' ' A' ' 128' ' ' ASN . 28.0 p -79.55 -40.57 29.22 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.454 1.096 . . . . 0.0 109.976 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 126' ' ' HIS . . . . . 0.895 ' CG ' HG11 ' A' ' 108' ' ' VAL . 42.3 m-70 -62.66 -26.83 68.84 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.527 1.142 . . . . 0.0 109.602 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 127' ' ' THR . . . . . 0.594 ' O ' ' C ' ' A' ' 128' ' ' ASN . 0.2 OUTLIER -39.26 -27.9 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.128 . . . . 0.0 110.428 179.948 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 128' ' ' ASN . . . . . 0.594 ' C ' ' O ' ' A' ' 127' ' ' THR . 12.8 m120 -24.19 -56.6 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.498 1.124 . . . . 0.0 109.25 179.948 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 129' ' ' GLU . . . . . . . . . . . . . 18.7 tp10 -160.73 161.52 32.22 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.146 . . . . 0.0 110.324 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 130' ' ' LYS . . . . . . . . . . . . . 3.9 tppp? . . . . . 0 C--N 1.324 -0.539 0 O-C-N 124.532 1.145 . . . . 0.0 109.327 -179.919 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.352 0 N-CA-C 110.312 -0.255 . . . . 0.0 110.312 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -90.79 166.05 13.31 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.485 1.116 . . . . 0.0 109.97 -179.944 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 104' ' ' PHE . . . . . 0.729 ' CD1' ' HG3' ' A' ' 116' ' ' GLN . 31.3 m-85 -94.11 97.65 10.45 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.484 1.115 . . . . 0.0 110.986 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 105' ' ' VAL . . . . . 0.426 ' HA ' ' O ' ' A' ' 111' ' ' ARG . 70.9 t -116.48 150.5 18.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 0.0 109.305 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 106' ' ' CYS . . . . . 0.818 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 42.0 t -93.62 108.12 19.89 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.46 1.1 . . . . 0.0 108.256 -179.92 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 9.0 mp0 -60.66 -21.43 62.8 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.505 1.128 . . . . 0.0 110.266 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 108' ' ' VAL . . . . . 0.949 HG11 ' CG ' ' A' ' 126' ' ' HIS . 42.8 t -64.5 -68.29 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.435 1.085 . . . . 0.0 109.33 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 109' ' ' CYS . . . . . 1.18 ' O ' ' OG1' ' A' ' 110' ' ' THR . 23.7 p -97.86 -45.56 6.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.436 1.085 . . . . 0.0 108.278 179.963 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 110' ' ' THR . . . . . 1.18 ' OG1' ' O ' ' A' ' 109' ' ' CYS . 21.9 p 119.63 19.64 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.56 1.162 . . . . 0.0 110.356 179.95 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 111' ' ' ARG . . . . . 0.426 ' O ' ' HA ' ' A' ' 105' ' ' VAL . 1.2 mtm180 -71.88 137.41 47.45 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.535 1.147 . . . . 0.0 110.254 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 112' ' ' ALA . . . . . . . . . . . . . . . -106.58 132.54 52.46 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.448 1.092 . . . . 0.0 109.242 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 87.7 m-85 -125.99 154.71 42.52 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.503 1.127 . . . . 0.0 111.002 179.977 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -82.58 -41.93 18.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.476 1.11 . . . . 0.0 109.294 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 115' ' ' ARG . . . . . 0.43 ' O ' ' HB3' ' A' ' 118' ' ' ALA . 3.7 mmt180 -101.54 131.42 47.72 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 110.286 -179.919 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 116' ' ' GLN . . . . . 0.729 ' HG3' ' CD1' ' A' ' 104' ' ' PHE . 4.0 mp0 -52.75 -50.17 64.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.123 . . . . 0.0 110.278 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 1.3 tt0 -47.53 -41.43 21.17 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.55 1.156 . . . . 0.0 110.25 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 118' ' ' ALA . . . . . 0.43 ' HB3' ' O ' ' A' ' 115' ' ' ARG . . . -59.27 -28.21 66.53 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.473 1.108 . . . . 0.0 109.273 -179.955 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 119' ' ' LEU . . . . . 0.468 ' O ' ' C ' ' A' ' 120' ' ' LYS . 6.7 tp -81.15 -64.74 1.12 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 109.248 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 120' ' ' LYS . . . . . 0.468 ' C ' ' O ' ' A' ' 119' ' ' LEU . 0.0 OUTLIER -35.29 -60.4 0.48 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.146 . . . . 0.0 109.331 -179.969 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 121' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -52.84 -49.62 65.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.534 1.146 . . . . 0.0 110.284 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 122' ' ' HIS . . . . . 0.49 ' O ' ' OG ' ' A' ' 125' ' ' SER . 21.4 t60 -49.86 -50.17 46.57 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.493 1.12 . . . . 0.0 109.612 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 123' ' ' TYR . . . . . 0.455 ' O ' ' N ' ' A' ' 126' ' ' HIS . 0.1 OUTLIER -53.69 -59.14 4.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.485 1.116 . . . . 0.0 111.011 -179.994 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 124' ' ' ARG . . . . . 0.451 ' HG2' ' N ' ' A' ' 125' ' ' SER . 0.1 OUTLIER -43.39 -38.45 2.75 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.462 1.102 . . . . 0.0 110.294 179.997 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 125' ' ' SER . . . . . 0.49 ' OG ' ' O ' ' A' ' 122' ' ' HIS . 16.6 p -57.18 -40.09 76.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.547 1.155 . . . . 0.0 110.016 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 126' ' ' HIS . . . . . 0.949 ' CG ' HG11 ' A' ' 108' ' ' VAL . 28.9 m-70 -57.31 -45.33 84.29 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.504 1.127 . . . . 0.0 109.636 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 127' ' ' THR . . . . . 0.459 ' C ' ' O ' ' A' ' 126' ' ' HIS . 0.9 OUTLIER -32.97 -46.14 0.14 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.53 1.144 . . . . 0.0 110.418 -179.992 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 128' ' ' ASN . . . . . 0.57 HD22 ' HE2' ' A' ' 130' ' ' LYS . 49.8 p30 -122.56 -178.34 3.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.515 1.135 . . . . 0.0 109.27 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 129' ' ' GLU . . . . . . . . . . . . . 13.7 tp10 -96.24 30.43 2.49 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.539 1.15 . . . . 0.0 110.305 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 130' ' ' LYS . . . . . 0.57 ' HE2' HD22 ' A' ' 128' ' ' ASN . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.443 0 O-C-N 124.486 1.116 . . . . 0.0 109.281 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 34.4 mtp180 . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 110.346 -0.242 . . . . 0.0 110.346 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -119.81 165.03 15.11 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 0.0 109.966 -179.939 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 104' ' ' PHE . . . . . 0.629 ' CD1' ' HG2' ' A' ' 116' ' ' GLN . 21.0 m-85 -88.0 109.18 19.63 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.478 1.111 . . . . 0.0 110.993 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 105' ' ' VAL . . . . . . . . . . . . . 78.2 t -132.97 150.27 32.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.471 1.107 . . . . 0.0 109.308 179.961 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 106' ' ' CYS . . . . . 0.899 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 42.0 t -98.31 98.73 9.94 Favored 'General case' 0 C--N 1.327 -0.401 0 O-C-N 124.421 1.076 . . . . 0.0 108.323 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 53.3 mm-40 -52.38 -18.47 1.63 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 110.332 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 108' ' ' VAL . . . . . 0.928 HG11 ' CG ' ' A' ' 126' ' ' HIS . 53.9 t -66.78 -73.19 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.449 1.093 . . . . 0.0 109.277 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 109' ' ' CYS . . . . . 0.999 ' O ' ' OG1' ' A' ' 110' ' ' THR . 22.7 p -95.43 -23.91 16.92 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 108.345 179.949 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 110' ' ' THR . . . . . 0.999 ' OG1' ' O ' ' A' ' 109' ' ' CYS . 27.0 p 93.29 22.51 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.467 1.104 . . . . 0.0 110.425 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 111' ' ' ARG . . . . . 0.553 ' HB2' ' SG ' ' A' ' 109' ' ' CYS . 0.2 OUTLIER -78.36 129.31 34.83 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.453 1.096 . . . . 0.0 110.3 -179.987 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 112' ' ' ALA . . . . . 0.427 ' HA ' ' O ' ' A' ' 104' ' ' PHE . . . -98.54 139.6 34.04 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.534 1.146 . . . . 0.0 109.331 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 90.4 m-85 -128.99 158.68 38.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.469 1.106 . . . . 0.0 110.994 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -82.97 -43.65 16.18 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.47 1.106 . . . . 0.0 109.309 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 115' ' ' ARG . . . . . 0.483 ' HD3' ' HB2' ' A' ' 118' ' ' ALA . 0.0 OUTLIER -103.05 125.77 49.94 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.434 1.084 . . . . 0.0 110.197 -179.974 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 116' ' ' GLN . . . . . 0.629 ' HG2' ' CD1' ' A' ' 104' ' ' PHE . 0.0 OUTLIER -48.94 -42.26 36.74 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 110.32 179.924 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -52.17 -43.71 64.26 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.545 1.153 . . . . 0.0 110.232 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 118' ' ' ALA . . . . . 0.483 ' HB2' ' HD3' ' A' ' 115' ' ' ARG . . . -59.22 -26.59 64.99 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.437 1.086 . . . . 0.0 109.3 -179.962 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 119' ' ' LEU . . . . . 0.475 ' O ' ' C ' ' A' ' 120' ' ' LYS . 11.5 tp -81.33 -65.9 0.95 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.124 . . . . 0.0 109.354 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 120' ' ' LYS . . . . . 0.475 ' C ' ' O ' ' A' ' 119' ' ' LEU . 10.9 ttpp -34.23 -61.87 0.35 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.433 1.083 . . . . 0.0 109.274 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 121' ' ' ARG . . . . . 0.414 HH22 ' HB3' ' A' ' 124' ' ' ARG . 0.0 OUTLIER -53.26 -47.54 69.0 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.144 . . . . 0.0 110.361 179.919 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 122' ' ' HIS . . . . . 0.593 ' O ' ' OG ' ' A' ' 125' ' ' SER . 19.2 t60 -51.37 -48.62 62.45 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.48 1.113 . . . . 0.0 109.57 -179.946 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 123' ' ' TYR . . . . . 0.43 ' O ' ' N ' ' A' ' 126' ' ' HIS . 0.1 OUTLIER -56.29 -58.02 9.76 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.134 . . . . 0.0 110.947 -179.992 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 124' ' ' ARG . . . . . 0.48 ' O ' ' OG1' ' A' ' 127' ' ' THR . 2.3 mmm-85 -46.02 -31.49 2.3 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.533 1.146 . . . . 0.0 110.34 -179.955 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 125' ' ' SER . . . . . 0.593 ' OG ' ' O ' ' A' ' 122' ' ' HIS . 16.9 p -63.93 -39.27 93.78 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.459 1.099 . . . . 0.0 110.051 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 126' ' ' HIS . . . . . 0.928 ' CG ' HG11 ' A' ' 108' ' ' VAL . 29.7 m-70 -57.46 -40.77 79.21 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.519 1.137 . . . . 0.0 109.584 179.97 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 127' ' ' THR . . . . . 0.48 ' OG1' ' O ' ' A' ' 124' ' ' ARG . 0.3 OUTLIER -36.49 -46.91 0.59 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.55 1.156 . . . . 0.0 110.426 -179.956 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 128' ' ' ASN . . . . . 0.652 ' ND2' ' H ' ' A' ' 129' ' ' GLU . 0.9 OUTLIER -95.64 -59.13 1.94 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.463 1.102 . . . . 0.0 109.302 179.938 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 129' ' ' GLU . . . . . 0.652 ' H ' ' ND2' ' A' ' 128' ' ' ASN . 0.1 OUTLIER -84.03 60.83 6.1 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.447 1.092 . . . . 0.0 110.281 -179.952 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 130' ' ' LYS . . . . . 0.852 ' HB3' ' O ' ' A' ' 126' ' ' HIS . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.522 0 O-C-N 124.451 1.094 . . . . 0.0 109.325 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 20.4 mmm180 . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 110.323 -0.251 . . . . 0.0 110.323 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -153.5 164.68 37.79 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.502 1.126 . . . . 0.0 110.019 -179.898 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 104' ' ' PHE . . . . . 0.69 ' CD1' ' HG2' ' A' ' 116' ' ' GLN . 8.6 m-85 -84.28 103.67 13.66 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.452 1.095 . . . . 0.0 110.998 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 105' ' ' VAL . . . . . . . . . . . . . 73.1 t -129.24 149.28 33.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.483 1.115 . . . . 0.0 109.347 179.948 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 106' ' ' CYS . . . . . 0.917 ' SG ' ' HB ' ' A' ' 108' ' ' VAL . 31.6 t -97.8 88.18 4.23 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 108.275 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 11.4 mm-40 -41.54 -27.81 0.11 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.459 1.099 . . . . 0.0 110.315 179.941 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 108' ' ' VAL . . . . . 0.985 HG11 ' CG ' ' A' ' 126' ' ' HIS . 73.3 t -56.45 -73.08 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.495 1.122 . . . . 0.0 109.326 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 109' ' ' CYS . . . . . 0.803 ' C ' HG23 ' A' ' 110' ' ' THR . 12.5 p -103.24 -2.01 27.93 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 108.366 179.926 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 110' ' ' THR . . . . . 0.857 ' N ' ' O ' ' A' ' 106' ' ' CYS . 1.4 p 73.61 22.48 2.61 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 110.394 179.948 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 111' ' ' ARG . . . . . 0.6 ' HB2' ' SG ' ' A' ' 109' ' ' CYS . 0.0 OUTLIER -71.06 125.75 27.73 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.495 1.122 . . . . 0.0 110.259 -179.957 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 112' ' ' ALA . . . . . . . . . . . . . . . -99.28 139.84 34.34 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.471 1.107 . . . . 0.0 109.331 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 86.0 m-85 -130.97 155.67 46.4 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.552 1.158 . . . . 0.0 110.998 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 114' ' ' ALA . . . . . . . . . . . . . . . -83.16 -38.38 22.44 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.467 1.104 . . . . 0.0 109.293 179.947 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 115' ' ' ARG . . . . . 0.497 ' O ' ' HB3' ' A' ' 118' ' ' ALA . 4.9 mmt180 -104.36 122.82 46.26 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.541 1.151 . . . . 0.0 110.306 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 116' ' ' GLN . . . . . 0.69 ' HG2' ' CD1' ' A' ' 104' ' ' PHE . 3.6 mm-40 -46.39 -50.61 16.33 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 110.366 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 117' ' ' GLU . . . . . 0.411 ' O ' ' HB2' ' A' ' 121' ' ' ARG . 0.4 OUTLIER -48.49 -36.94 16.22 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.544 1.152 . . . . 0.0 110.258 -179.994 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 118' ' ' ALA . . . . . 0.497 ' HB3' ' O ' ' A' ' 115' ' ' ARG . . . -63.0 -30.15 71.38 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.495 1.122 . . . . 0.0 109.267 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 119' ' ' LEU . . . . . 0.455 ' N ' ' O ' ' A' ' 116' ' ' GLN . 9.5 tp -76.56 -65.74 0.9 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.561 1.163 . . . . 0.0 109.293 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 120' ' ' LYS . . . . . 0.408 ' C ' ' O ' ' A' ' 119' ' ' LEU . 0.2 OUTLIER -39.57 -59.92 1.04 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 109.314 179.975 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 121' ' ' ARG . . . . . 0.411 ' HB2' ' O ' ' A' ' 117' ' ' GLU . 0.1 OUTLIER -52.71 -43.46 65.66 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.575 1.172 . . . . 0.0 110.273 -179.933 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 122' ' ' HIS . . . . . 0.429 ' HB3' ' O ' ' A' ' 119' ' ' LEU . 51.4 t60 -57.67 -53.6 56.34 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.545 1.153 . . . . 0.0 109.602 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 123' ' ' TYR . . . . . 0.511 ' CE1' HG23 ' A' ' 108' ' ' VAL . 0.1 OUTLIER -50.41 -31.71 15.66 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.544 1.152 . . . . 0.0 111.054 179.99 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 124' ' ' ARG . . . . . 0.533 HH12 ' H ' ' A' ' 130' ' ' LYS . 0.6 OUTLIER -68.14 -22.9 64.84 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.459 1.099 . . . . 0.0 110.351 179.939 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 125' ' ' SER . . . . . . . . . . . . . 55.8 p -76.43 -23.47 53.96 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.541 1.151 . . . . 0.0 110.014 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 126' ' ' HIS . . . . . 0.985 ' CG ' HG11 ' A' ' 108' ' ' VAL . 37.6 m-70 -76.63 1.59 16.47 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.537 1.148 . . . . 0.0 109.561 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 127' ' ' THR . . . . . 0.428 ' OG1' ' O ' ' A' ' 124' ' ' ARG . 1.8 p -119.78 -81.26 0.63 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.56 1.162 . . . . 0.0 110.448 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 128' ' ' ASN . . . . . . . . . . . . . 1.3 t-20 -169.64 139.53 2.04 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.598 1.186 . . . . 0.0 109.309 179.968 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 129' ' ' GLU . . . . . 0.518 ' HG3' HH22 ' A' ' 124' ' ' ARG . 0.3 OUTLIER -90.79 87.52 6.7 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.579 1.174 . . . . 0.0 110.244 -179.968 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 130' ' ' LYS . . . . . 0.533 ' H ' HH12 ' A' ' 124' ' ' ARG . 10.6 mmtt . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.532 1.145 . . . . 0.0 109.277 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 stop_ save_