data_1kx6_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 1kx6 _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 full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 20.0 t60 . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.618 -0.512 . . . . 0.0 109.618 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 13.2 p -156.74 136.95 12.81 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.479 1.112 . . . . 0.0 109.966 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 14.3 pt20 -124.25 164.49 19.44 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.112 . . . . 0.0 110.337 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 98.56 60.57 0.89 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.52 1.138 . . . . 0.0 111.004 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 68.4 p -39.25 159.08 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 0.77 . . . . 0.0 110.415 -179.97 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 4.0 t80 -78.64 -29.39 45.8 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.51 1.131 . . . . 0.0 111.007 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.561 HG23 ' CE2' ' A' ' 10' ' ' TYR . 4.9 t -41.1 153.4 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.129 . . . . 0.0 110.365 -179.956 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' SER . . . . . 0.575 ' HB3' ' CD1' ' A' ' 10' ' ' TYR . 0.3 OUTLIER 52.7 -171.87 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 0.0 109.984 -179.996 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . 0.425 ' O ' ' CB ' ' A' ' 13' ' ' TYR . 0.1 OUTLIER -89.34 27.18 1.48 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 0.0 109.296 -179.988 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . 0.575 ' CD1' ' HB3' ' A' ' 8' ' ' SER . 10.8 m-30 -42.18 166.01 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.468 1.105 . . . . 0.0 111.014 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.515 ' CB ' ' O ' ' A' ' 10' ' ' TYR . 1.7 t 85.98 91.18 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.458 1.099 . . . . 0.0 109.993 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . 0.42 ' CB ' ' O ' ' A' ' 11' ' ' SER . 0.1 OUTLIER 82.6 -58.44 0.18 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 109.32 -179.989 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' TYR . . . . . 0.425 ' CB ' ' O ' ' A' ' 9' ' ' ASP . 92.2 t80 -37.73 -39.84 0.38 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 0.0 110.96 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 12.5 mt -41.16 113.46 0.4 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.141 . . . . 0.0 109.309 -179.935 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -143.66 142.79 31.17 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.478 1.111 . . . . 0.0 109.317 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 47.2 t -178.7 81.77 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.475 1.11 . . . . 0.0 109.983 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 1.5 ttp180 -142.16 50.5 1.51 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.456 1.098 . . . . 0.0 110.301 180.0 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -48.34 -57.2 6.36 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.522 1.139 . . . . 0.0 110.314 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . 0.5 ' HB2' ' CG2' ' A' ' 23' ' ' VAL . . . -62.16 -137.18 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.51 1.131 . . . . 0.0 109.305 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.487 ' O ' ' CB ' ' A' ' 21' ' ' ASP . 0.9 OUTLIER 59.96 118.54 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.468 1.105 . . . . 0.0 110.294 179.972 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . 0.487 ' CB ' ' O ' ' A' ' 20' ' ' GLN . 4.1 t0 80.74 -49.89 0.31 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.449 1.093 . . . . 0.0 109.325 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' PHE . . . . . 0.483 ' O ' ' CD2' ' A' ' 26' ' ' LEU . 60.3 m-85 -73.87 -20.47 60.41 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.479 1.112 . . . . 0.0 110.982 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' VAL . . . . . 0.5 ' CG2' ' HB2' ' A' ' 19' ' ' ALA . 51.9 t -59.13 -20.28 17.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.119 . . . . 0.0 109.341 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -79.52 11.57 2.99 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.539 1.15 . . . . 0.0 110.347 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' TRP . . . . . 0.633 ' CE3' ' CD1' ' A' ' 26' ' ' LEU . 38.9 t90 -127.84 -48.95 1.36 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 108.016 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.633 ' CD1' ' CE3' ' A' ' 25' ' ' TRP . 1.4 mm? -70.53 -12.49 61.6 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.443 1.089 . . . . 0.0 109.354 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' MET . . . . . 0.463 ' CG ' HG12 ' A' ' 23' ' ' VAL . 1.7 ptt? -178.71 66.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 111.001 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 12.4 p-10 -61.04 131.64 51.26 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.152 . . . . 0.0 109.305 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 21.6 p . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.561 1.163 . . . . 0.0 110.375 179.937 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 32.4 p-80 . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.579 -0.526 . . . . 0.0 109.579 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 58.08 100.11 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 110.017 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER 63.59 81.77 0.2 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 0.0 110.244 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 166.04 -69.85 0.19 Allowed Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.53 1.144 . . . . 0.0 110.98 179.954 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 8.7 p -40.74 159.37 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.497 0.763 . . . . 0.0 110.387 -179.97 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.469 ' CD1' ' N ' ' A' ' 7' ' ' THR . 6.8 p90 -52.29 -41.83 63.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 110.975 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.469 ' N ' ' CD1' ' A' ' 6' ' ' PHE . 3.6 t -45.48 160.84 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.46 1.1 . . . . 0.0 110.395 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 32.9 t 65.28 141.68 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.125 . . . . 0.0 110.046 -179.934 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 18.1 t0 54.79 20.44 3.04 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.505 1.128 . . . . 0.0 109.265 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 7.9 t80 -151.49 158.85 44.17 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.527 1.142 . . . . 0.0 111.038 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.403 ' O ' ' CB ' ' A' ' 12' ' ' LYS . 0.1 OUTLIER 77.45 83.86 0.08 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.108 . . . . 0.0 110.01 -179.991 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . 0.406 ' C ' ' N ' ' A' ' 14' ' ' LEU . 0.0 OUTLIER 81.08 -59.51 0.26 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.108 . . . . 0.0 109.302 179.986 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 0.8 OUTLIER -42.66 -26.93 0.14 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 0.0 111.018 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.406 ' N ' ' C ' ' A' ' 12' ' ' LYS . 19.4 mt -43.63 133.23 4.64 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.495 1.122 . . . . 0.0 109.312 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 64.0 t0 -132.49 -62.26 0.83 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.52 1.138 . . . . 0.0 109.27 -179.966 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -81.89 134.24 35.38 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.131 . . . . 0.0 109.976 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 11.7 ptt180 -118.05 1.39 11.98 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.128 . . . . 0.0 110.274 -179.959 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 39.4 mtm-85 -65.0 -79.1 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.48 1.113 . . . . 0.0 110.299 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . 0.548 ' CB ' ' CG2' ' A' ' 23' ' ' VAL . . . -71.41 133.07 45.66 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.533 1.145 . . . . 0.0 109.295 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.524 ' O ' ' CB ' ' A' ' 21' ' ' ASP . 0.7 OUTLIER 178.02 103.04 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 110.295 -179.991 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . 0.524 ' CB ' ' O ' ' A' ' 20' ' ' GLN . 4.4 t70 84.64 -12.85 0.73 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.111 . . . . 0.0 109.288 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' PHE . . . . . 0.498 ' O ' ' CD2' ' A' ' 26' ' ' LEU . 0.1 OUTLIER -99.52 -30.56 12.08 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.543 1.152 . . . . 0.0 110.974 -179.976 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' VAL . . . . . 0.548 ' CG2' ' CB ' ' A' ' 19' ' ' ALA . 88.4 t -59.94 -17.71 14.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 0.0 109.298 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 19.8 mt-30 -80.27 13.59 2.31 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.499 1.124 . . . . 0.0 110.292 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' TRP . . . . . 0.634 ' CE3' ' CD1' ' A' ' 26' ' ' LEU . 39.4 t90 -132.39 -49.75 0.92 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.128 . . . . 0.0 108.014 179.963 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.634 ' CD1' ' CE3' ' A' ' 25' ' ' TRP . 1.4 mm? -68.64 -11.72 60.45 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.494 1.121 . . . . 0.0 109.26 -179.955 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' MET . . . . . 0.496 ' CG ' ' O ' ' A' ' 26' ' ' LEU . 5.6 mtm -168.13 29.85 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.548 1.155 . . . . 0.0 111.03 179.955 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' ASN . . . . . 0.408 ' O ' ' C ' ' A' ' 29' ' ' THR . 13.6 t30 40.13 -159.23 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.485 1.115 . . . . 0.0 109.288 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' THR . . . . . 0.408 ' C ' ' O ' ' A' ' 28' ' ' ASN . 1.9 p . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.545 1.153 . . . . 0.0 110.393 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' HIS . . . . . 0.421 ' CD2' ' H ' ' A' ' 1' ' ' HIS . 8.0 p80 . . . . . 0 N--CA 1.454 -0.269 0 N-CA-C 109.582 -0.525 . . . . 0.0 109.582 . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -176.43 113.21 0.11 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 109.99 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 5.2 tt0 59.78 154.93 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 110.295 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 129.11 104.88 1.16 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.452 1.095 . . . . 0.0 110.991 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 7.4 p -41.39 159.74 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.486 0.757 . . . . 0.0 110.376 -179.951 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -119.75 58.85 0.88 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.49 1.119 . . . . 0.0 111.012 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 4.0 t -147.79 141.87 26.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.535 1.147 . . . . 0.0 110.39 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 9.7 t 62.94 139.42 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.535 1.147 . . . . 0.0 110.031 -179.955 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 15.2 t0 56.55 19.79 4.44 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.451 1.094 . . . . 0.0 109.299 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . 0.546 ' O ' ' CB ' ' A' ' 11' ' ' SER . 18.0 t80 -142.01 178.2 7.69 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.467 1.104 . . . . 0.0 110.955 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.546 ' CB ' ' O ' ' A' ' 10' ' ' TYR . 1.4 t 88.85 -37.51 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.553 1.158 . . . . 0.0 110.004 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . 0.436 ' C ' ' O ' ' A' ' 11' ' ' SER . 0.5 OUTLIER -36.87 -38.44 0.18 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.467 1.105 . . . . 0.0 109.291 179.968 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 60.8 m-85 -76.53 -49.11 17.27 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.473 1.108 . . . . 0.0 111.045 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.438 ' N ' ' O ' ' A' ' 11' ' ' SER . 3.6 mm? -47.33 103.99 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.123 . . . . 0.0 109.323 179.95 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 19.6 t70 -143.14 113.93 7.59 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.431 1.082 . . . . 0.0 109.315 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -155.55 138.04 14.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.148 . . . . 0.0 109.947 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -107.4 -15.4 14.63 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.431 1.082 . . . . 0.0 110.265 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.467 ' O ' ' CB ' ' A' ' 22' ' ' PHE . 0.5 OUTLIER -48.7 -56.78 7.59 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.525 1.14 . . . . 0.0 110.352 179.98 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . 0.468 ' HB2' ' CG2' ' A' ' 23' ' ' VAL . . . -62.12 -139.1 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.508 1.13 . . . . 0.0 109.296 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.423 ' N ' HG21 ' A' ' 23' ' ' VAL . 9.8 tp60 71.42 -134.04 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.112 . . . . 0.0 110.295 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . 0.405 ' H ' ' CG ' ' A' ' 20' ' ' GLN . 0.7 OUTLIER -51.89 -20.25 2.19 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.45 1.094 . . . . 0.0 109.297 179.993 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' PHE . . . . . 0.467 ' CB ' ' O ' ' A' ' 18' ' ' ARG . 0.1 OUTLIER -78.33 -24.44 46.55 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.555 1.16 . . . . 0.0 110.99 -179.947 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' VAL . . . . . 0.468 ' CG2' ' HB2' ' A' ' 19' ' ' ALA . 95.9 t -55.22 -19.3 4.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.52 1.138 . . . . 0.0 109.264 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -78.92 9.94 3.84 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.48 1.113 . . . . 0.0 110.352 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' TRP . . . . . 0.638 ' CE3' ' CD1' ' A' ' 26' ' ' LEU . 40.4 t90 -123.88 -49.74 1.85 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.52 1.137 . . . . 0.0 108.011 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.638 ' CD1' ' CE3' ' A' ' 25' ' ' TRP . 1.4 mm? -67.55 -10.9 56.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 109.256 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 5.4 mtm 65.56 78.82 0.26 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.123 . . . . 0.0 110.988 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' ASN . . . . . 0.41 ' O ' ' C ' ' A' ' 29' ' ' THR . 17.1 m-20 -151.04 162.47 40.78 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.137 . . . . 0.0 109.287 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' THR . . . . . 0.41 ' C ' ' O ' ' A' ' 28' ' ' ASN . 2.0 p . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.458 1.099 . . . . 0.0 110.409 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 17.0 t-160 . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.579 -0.526 . . . . 0.0 109.579 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.4 t -81.95 170.22 15.86 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.506 1.129 . . . . 0.0 110.057 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 2.4 mm-40 64.39 141.09 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.475 1.109 . . . . 0.0 110.297 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . 0.495 ' O ' ' CG2' ' A' ' 5' ' ' THR . . . 106.46 140.3 9.81 Favored Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.492 1.12 . . . . 0.0 111.015 -179.975 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.495 ' CG2' ' O ' ' A' ' 4' ' ' GLY . 5.2 p -159.27 160.21 34.96 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.476 0.751 . . . . 0.0 110.428 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.1 p90 -118.54 20.4 12.99 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.557 1.161 . . . . 0.0 110.999 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.498 ' O ' ' CG2' ' A' ' 7' ' ' THR . 13.4 t -68.18 63.81 0.09 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 0.0 110.4 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -91.41 82.53 5.39 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.471 1.107 . . . . 0.0 110.022 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 9.3 t70 55.05 19.92 2.99 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.465 1.103 . . . . 0.0 109.309 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . 0.479 ' O ' ' CB ' ' A' ' 11' ' ' SER . 18.4 m-85 -101.34 172.89 6.71 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.453 1.096 . . . . 0.0 111.001 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.479 ' CB ' ' O ' ' A' ' 10' ' ' TYR . 1.5 m 83.89 89.14 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.127 . . . . 0.0 110.029 -179.96 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . 0.431 ' CB ' ' O ' ' A' ' 11' ' ' SER . 0.7 OUTLIER 82.29 -53.01 0.22 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 109.285 179.985 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 58.5 m-85 -85.29 49.31 1.72 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 110.952 -179.961 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -94.56 140.65 29.56 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.563 1.164 . . . . 0.0 109.305 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 3.0 p30 -86.56 133.31 33.74 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 0.0 109.315 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 60.4 p -52.96 147.2 9.61 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 0.0 109.955 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 8.0 tmm_? -146.06 -45.86 0.2 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 0.0 110.336 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -53.18 -69.88 0.1 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 1.116 . . . . 0.0 110.322 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . 0.458 ' HB1' ' CG2' ' A' ' 23' ' ' VAL . . . -90.54 132.13 35.88 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 0.0 109.33 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 13.1 tt0 -145.6 14.72 1.41 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.441 1.088 . . . . 0.0 110.316 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 13.6 m-20 -138.59 -41.98 0.49 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.455 1.097 . . . . 0.0 109.32 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' PHE . . . . . 0.497 ' O ' ' CD2' ' A' ' 26' ' ' LEU . 0.6 OUTLIER -78.61 -23.96 45.62 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 111.015 179.998 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' VAL . . . . . 0.458 ' CG2' ' HB1' ' A' ' 19' ' ' ALA . 18.2 t -62.1 -17.63 18.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 109.299 179.969 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -79.93 11.48 3.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.52 1.138 . . . . 0.0 110.278 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' TRP . . . . . 0.629 ' CE3' ' CD1' ' A' ' 26' ' ' LEU . 38.6 t90 -127.75 -49.96 1.37 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.111 . . . . 0.0 108.002 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.629 ' CD1' ' CE3' ' A' ' 25' ' ' TRP . 1.4 mm? -69.05 -35.8 76.97 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.519 1.137 . . . . 0.0 109.312 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' MET . . . . . 0.492 ' O ' ' CG ' ' A' ' 27' ' ' MET . 0.0 OUTLIER 179.93 83.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.489 1.118 . . . . 0.0 111.004 -179.967 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 8.3 p30 -63.26 162.25 12.41 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.504 1.128 . . . . 0.0 109.306 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 15.3 p . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.501 1.126 . . . . 0.0 110.412 -179.978 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 38.3 p-80 . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.615 -0.513 . . . . 0.0 109.615 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 62.16 91.6 0.06 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 110.033 -179.932 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 2.8 mt-30 -84.08 163.52 19.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.123 . . . . 0.0 110.336 179.956 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 86.81 115.78 1.0 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.525 1.141 . . . . 0.0 110.959 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 61.9 p -38.94 158.91 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.432 0.724 . . . . 0.0 110.391 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -119.19 -40.77 2.79 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.545 1.153 . . . . 0.0 111.018 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 2.8 t -45.81 171.21 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.525 1.141 . . . . 0.0 110.402 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 36.0 t 62.74 178.82 0.14 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.48 1.113 . . . . 0.0 109.964 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . 0.427 ' O ' ' CD1' ' A' ' 10' ' ' TYR . 76.1 m-20 -45.51 113.72 0.64 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.107 . . . . 0.0 109.317 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . 0.533 ' O ' ' CB ' ' A' ' 11' ' ' SER . 0.9 OUTLIER -162.53 161.07 26.74 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.455 1.097 . . . . 0.0 110.989 -179.975 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.533 ' CB ' ' O ' ' A' ' 10' ' ' TYR . 1.0 OUTLIER 88.67 -37.33 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 0.0 110.043 179.99 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . 0.433 ' C ' ' O ' ' A' ' 11' ' ' SER . 0.4 OUTLIER -36.98 -49.49 0.83 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 0.0 109.284 -179.994 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' TYR . . . . . 0.511 ' CD2' ' O ' ' A' ' 13' ' ' TYR . 28.0 p90 -133.53 67.29 1.53 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.56 1.163 . . . . 0.0 110.977 -179.964 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.462 ' CD2' ' HA ' ' A' ' 11' ' ' SER . 1.4 mp -105.24 111.86 24.76 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 109.279 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -61.4 139.09 58.26 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.443 1.089 . . . . 0.0 109.295 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 24.7 p -84.5 135.38 34.26 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.126 . . . . 0.0 109.985 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -43.75 -56.27 3.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.486 1.116 . . . . 0.0 110.304 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.407 ' O ' ' O ' ' A' ' 19' ' ' ALA . 0.5 OUTLIER -45.83 -56.21 5.66 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 110.289 -179.973 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . 0.484 ' HB3' ' CG2' ' A' ' 23' ' ' VAL . . . -62.06 -136.9 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.471 1.107 . . . . 0.0 109.29 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.483 ' O ' ' CB ' ' A' ' 21' ' ' ASP . 1.4 tt0 58.79 116.98 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.553 1.158 . . . . 0.0 110.266 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . 0.483 ' CB ' ' O ' ' A' ' 20' ' ' GLN . 1.5 t0 80.29 -50.44 0.34 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.527 1.142 . . . . 0.0 109.294 179.97 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' PHE . . . . . 0.573 ' CD2' HD23 ' A' ' 26' ' ' LEU . 0.1 OUTLIER -72.32 -19.38 61.66 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.517 1.135 . . . . 0.0 111.001 -179.999 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' VAL . . . . . 0.484 ' CG2' ' HB3' ' A' ' 19' ' ' ALA . 42.3 t -59.87 -20.05 18.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 0.0 109.325 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 5.0 mt-30 -80.58 13.54 2.48 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 0.0 110.298 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' TRP . . . . . 0.574 ' CZ3' HD13 ' A' ' 26' ' ' LEU . 45.4 t90 -131.52 -48.27 0.98 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.504 1.127 . . . . 0.0 107.976 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.574 HD13 ' CZ3' ' A' ' 25' ' ' TRP . 1.6 mm? -71.86 -28.24 63.41 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.455 1.097 . . . . 0.0 109.283 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' MET . . . . . 0.479 ' O ' ' CG ' ' A' ' 27' ' ' MET . 2.1 ptt? 179.86 83.29 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 0.0 110.966 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' ASN . . . . . 0.416 ' O ' ' C ' ' A' ' 29' ' ' THR . 48.9 t-20 -66.35 -58.85 4.43 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.518 1.136 . . . . 0.0 109.332 179.96 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' THR . . . . . 0.416 ' C ' ' O ' ' A' ' 28' ' ' ASN . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.503 1.127 . . . . 0.0 110.371 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 42.9 m-70 . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.617 -0.512 . . . . 0.0 109.617 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.2 t -69.52 -58.69 3.64 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 0.0 109.967 -179.972 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 2.0 tt0 -158.62 112.16 2.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.578 1.174 . . . . 0.0 110.328 179.958 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 140.19 62.07 0.04 OUTLIER Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.568 1.167 . . . . 0.0 110.961 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.549 ' O ' ' CE1' ' A' ' 10' ' ' TYR . 63.2 p -39.22 159.02 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.438 0.728 . . . . 0.0 110.415 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 4.1 t80 -88.01 -50.13 6.61 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 110.949 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 3.0 t -45.44 159.94 0.05 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.49 1.119 . . . . 0.0 110.354 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER 65.85 169.98 0.22 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.439 1.087 . . . . 0.0 110.005 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . 0.574 ' O ' ' CD2' ' A' ' 10' ' ' TYR . 1.1 m-20 -41.5 112.32 0.3 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.555 1.159 . . . . 0.0 109.337 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . 0.574 ' CD2' ' O ' ' A' ' 9' ' ' ASP . 4.0 m-85 -164.02 107.04 0.94 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.492 1.12 . . . . 0.0 110.989 -179.921 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.538 ' CB ' ' O ' ' A' ' 10' ' ' TYR . 1.2 m 155.84 -54.97 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.528 1.143 . . . . 0.0 109.982 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . 0.44 ' C ' ' O ' ' A' ' 11' ' ' SER . 0.3 OUTLIER -36.91 -56.65 0.86 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.465 1.103 . . . . 0.0 109.272 179.99 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' TYR . . . . . 0.512 ' CD2' ' O ' ' A' ' 13' ' ' TYR . 40.3 p90 -120.3 54.18 1.06 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.483 1.114 . . . . 0.0 111.022 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 6.2 tp -68.98 133.98 48.88 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.502 1.126 . . . . 0.0 109.337 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -53.66 160.78 1.23 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.435 1.085 . . . . 0.0 109.292 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 53.0 m 62.76 119.43 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 109.988 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 1.1 ttt85 -144.43 -56.3 0.35 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.549 1.155 . . . . 0.0 110.297 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.499 ' O ' ' CB ' ' A' ' 22' ' ' PHE . 0.0 OUTLIER -44.12 -58.05 3.06 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.144 . . . . 0.0 110.282 -180.0 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . 0.473 ' HB3' ' CG2' ' A' ' 23' ' ' VAL . . . -62.12 -138.88 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.535 1.147 . . . . 0.0 109.318 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.427 ' N ' HG21 ' A' ' 23' ' ' VAL . 7.2 tt0 70.66 -133.91 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.465 1.103 . . . . 0.0 110.295 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . 0.402 ' H ' ' CG ' ' A' ' 20' ' ' GLN . 0.5 OUTLIER -52.01 -20.17 2.26 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.526 1.141 . . . . 0.0 109.307 -179.963 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' PHE . . . . . 0.499 ' CB ' ' O ' ' A' ' 18' ' ' ARG . 0.1 OUTLIER -78.49 -23.98 46.12 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.501 1.126 . . . . 0.0 111.022 179.971 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' VAL . . . . . 0.473 ' CG2' ' HB3' ' A' ' 19' ' ' ALA . 95.9 t -55.82 -18.88 5.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.473 1.108 . . . . 0.0 109.299 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 13.6 mt-30 -79.78 11.54 3.17 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.493 1.121 . . . . 0.0 110.276 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' TRP . . . . . 0.64 ' CE3' ' CD1' ' A' ' 26' ' ' LEU . 39.4 t90 -128.25 -49.24 1.31 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.489 1.118 . . . . 0.0 107.994 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.64 ' CD1' ' CE3' ' A' ' 25' ' ' TRP . 1.4 mm? -69.44 -17.96 63.69 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.459 1.099 . . . . 0.0 109.228 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' MET . . . . . 0.422 ' CG ' ' O ' ' A' ' 26' ' ' LEU . 8.5 mtm -167.87 58.44 0.07 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.493 1.121 . . . . 0.0 111.008 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' ASN . . . . . 0.423 ' O ' ' C ' ' A' ' 29' ' ' THR . 6.0 t-20 -40.77 157.66 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.533 1.146 . . . . 0.0 109.269 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' THR . . . . . 0.423 ' C ' ' O ' ' A' ' 28' ' ' ASN . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.529 1.143 . . . . 0.0 110.403 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 1.8 t-160 . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.564 -0.532 . . . . 0.0 109.564 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 75.5 -57.71 0.58 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 0.0 109.99 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 1.4 mt-30 -99.34 150.74 21.83 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.453 1.096 . . . . 0.0 110.326 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -78.45 74.92 2.02 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.514 1.134 . . . . 0.0 110.954 -179.94 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 2.1 p -41.39 159.84 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 0.788 . . . . 0.0 110.433 179.968 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.416 ' CD1' ' N ' ' A' ' 7' ' ' THR . 3.3 p90 -46.01 -44.29 15.01 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.483 1.114 . . . . 0.0 110.978 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.416 ' N ' ' CD1' ' A' ' 6' ' ' PHE . 4.8 t -44.6 154.36 0.13 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.537 1.148 . . . . 0.0 110.425 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 57.2 p 40.97 61.59 1.68 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.541 1.151 . . . . 0.0 110.028 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 1.9 t0 176.22 -52.74 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.464 1.102 . . . . 0.0 109.319 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . 0.44 ' O ' ' CB ' ' A' ' 11' ' ' SER . 5.9 p90 -54.5 -175.07 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 111.008 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.44 ' CB ' ' O ' ' A' ' 10' ' ' TYR . 1.6 m 81.18 87.87 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 110.0 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 76.97 15.87 1.85 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.473 1.108 . . . . 0.0 109.286 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 0.6 OUTLIER -153.43 41.05 0.53 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.111 . . . . 0.0 110.995 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 27.9 mt -105.83 80.65 1.56 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.124 . . . . 0.0 109.292 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -57.76 134.02 55.89 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.521 1.138 . . . . 0.0 109.336 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 46.9 t -142.78 70.42 1.32 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.128 . . . . 0.0 109.997 -179.958 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 41.04 36.61 0.46 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 110.307 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -47.09 -56.02 7.3 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.137 . . . . 0.0 110.308 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . 0.487 ' HB2' ' CG2' ' A' ' 23' ' ' VAL . . . -62.3 -133.86 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.49 1.119 . . . . 0.0 109.271 -179.96 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.404 ' CB ' ' O ' ' A' ' 19' ' ' ALA . 7.9 tm0? 79.23 10.9 1.47 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.493 1.121 . . . . 0.0 110.264 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -135.6 -44.5 0.68 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.288 -179.97 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' PHE . . . . . 0.504 ' O ' ' CD2' ' A' ' 26' ' ' LEU . 5.4 m-85 -104.75 -12.39 16.35 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 0.0 111.027 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' VAL . . . . . 0.487 ' CG2' ' HB2' ' A' ' 19' ' ' ALA . 54.1 t -97.19 -17.91 6.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.55 1.156 . . . . 0.0 109.274 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 2.7 mt-30 -74.88 4.7 6.04 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.529 1.143 . . . . 0.0 110.3 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' TRP . . . . . 0.584 ' CE3' ' CD1' ' A' ' 26' ' ' LEU . 37.5 t90 -110.83 -52.8 2.76 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.49 1.119 . . . . 0.0 108.005 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.584 ' CD1' ' CE3' ' A' ' 25' ' ' TRP . 1.6 mm? -66.06 -11.46 48.7 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.472 1.108 . . . . 0.0 109.289 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 28.7 mmt 60.49 74.47 0.44 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 0.0 110.981 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' ASN . . . . . 0.454 ' HB3' ' CG1' ' A' ' 23' ' ' VAL . 2.4 t30 -120.01 -42.34 2.6 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.453 1.096 . . . . 0.0 109.299 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' THR . . . . . 0.409 ' C ' ' O ' ' A' ' 28' ' ' ASN . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.474 1.109 . . . . 0.0 110.386 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.559 -0.534 . . . . 0.0 109.559 . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -103.69 -57.41 2.04 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.482 1.114 . . . . 0.0 109.98 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 179.32 74.28 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 110.288 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . 0.4 ' O ' ' O ' ' A' ' 5' ' ' THR . . . -174.86 59.38 0.12 Allowed Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.511 1.132 . . . . 0.0 111.001 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.4 ' O ' ' O ' ' A' ' 4' ' ' GLY . 63.0 p -39.25 159.05 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 0.772 . . . . 0.0 110.37 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.591 ' O ' ' CD1' ' A' ' 10' ' ' TYR . 22.0 p90 -102.18 -41.15 6.49 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.508 1.13 . . . . 0.0 110.987 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.46 ' N ' ' CD1' ' A' ' 6' ' ' PHE . 3.0 t -45.59 155.6 0.15 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.55 1.156 . . . . 0.0 110.372 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 44.4 t 62.41 145.22 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.434 1.084 . . . . 0.0 109.966 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -41.75 112.08 0.29 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 109.266 179.952 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . 0.591 ' CD1' ' O ' ' A' ' 6' ' ' PHE . 3.7 p90 -142.28 178.96 7.21 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.115 . . . . 0.0 110.996 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.5 ' O ' ' CB ' ' A' ' 12' ' ' LYS . 0.3 OUTLIER 74.02 75.74 0.12 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.14 . . . . 0.0 110.049 -179.975 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . 0.5 ' CB ' ' O ' ' A' ' 11' ' ' SER . 0.0 OUTLIER 163.55 -40.75 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.499 1.125 . . . . 0.0 109.297 -179.977 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 8.9 t80 -83.68 -38.37 21.56 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.5 1.125 . . . . 0.0 111.02 -179.96 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.411 ' O ' ' C ' ' A' ' 15' ' ' ASP . 0.0 OUTLIER -92.94 -176.03 4.07 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.542 1.151 . . . . 0.0 109.334 179.953 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . 0.411 ' C ' ' O ' ' A' ' 14' ' ' LEU . 1.2 t70 -39.56 157.81 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.493 1.121 . . . . 0.0 109.312 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 87.8 p -155.73 64.55 0.59 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.494 1.121 . . . . 0.0 110.021 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 39.9 mtt-85 -96.02 -41.64 8.65 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.545 1.153 . . . . 0.0 110.278 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -49.23 -59.6 3.54 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.471 1.107 . . . . 0.0 110.266 -179.96 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . 0.475 ' HB1' ' CG2' ' A' ' 23' ' ' VAL . . . -62.01 -136.93 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.533 1.145 . . . . 0.0 109.334 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.474 ' O ' ' CB ' ' A' ' 21' ' ' ASP . 0.0 OUTLIER 57.57 115.47 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.513 1.133 . . . . 0.0 110.339 -179.988 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . 0.474 ' CB ' ' O ' ' A' ' 20' ' ' GLN . 0.8 OUTLIER 79.95 -50.84 0.37 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.519 1.137 . . . . 0.0 109.308 -179.984 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' PHE . . . . . 0.403 ' O ' ' CD2' ' A' ' 26' ' ' LEU . 0.4 OUTLIER -70.35 -23.04 62.73 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 0.0 111.049 179.95 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' VAL . . . . . 0.475 ' CG2' ' HB1' ' A' ' 19' ' ' ALA . 4.1 t -57.85 -20.56 14.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 109.322 -179.972 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 25.1 mt-30 -79.68 10.43 4.03 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.522 1.139 . . . . 0.0 110.287 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' TRP . . . . . 0.64 ' CE3' ' CD1' ' A' ' 26' ' ' LEU . 44.0 t90 -121.45 -47.2 2.24 Favored 'General case' 0 C--N 1.325 -0.463 0 N-CA-C 107.98 -1.118 . . . . 0.0 107.98 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.64 ' CD1' ' CE3' ' A' ' 25' ' ' TRP . 1.4 mm? -67.89 -46.05 72.72 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.539 1.149 . . . . 0.0 109.28 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 2.8 ptt? 173.05 89.29 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.525 1.141 . . . . 0.0 110.958 179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 13.1 t30 -180.0 156.11 0.63 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 109.317 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 44.0 p . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.469 1.105 . . . . 0.0 110.4 179.979 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 4.5 p-80 . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 109.607 -0.516 . . . . 0.0 109.607 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -50.09 145.24 6.02 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.47 1.106 . . . . 0.0 110.007 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 14.7 pt20 -90.19 116.19 27.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.55 1.156 . . . . 0.0 110.304 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 139.19 70.55 0.04 OUTLIER Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.519 1.137 . . . . 0.0 111.01 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 10.9 p -41.65 160.47 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 0.764 . . . . 0.0 110.372 -179.95 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 43.6 t80 -72.79 -65.37 0.8 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.544 1.152 . . . . 0.0 111.035 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 3.1 t -45.18 130.21 7.88 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.512 1.133 . . . . 0.0 110.456 179.944 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 179.66 92.93 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.473 1.108 . . . . 0.0 110.018 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 3.6 t70 53.43 21.05 2.24 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 0.0 109.3 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . 0.532 ' O ' ' CB ' ' A' ' 11' ' ' SER . 1.0 OUTLIER -76.19 177.19 7.38 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.432 1.082 . . . . 0.0 111.02 179.972 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.532 ' CB ' ' O ' ' A' ' 10' ' ' TYR . 0.5 OUTLIER 88.83 -37.44 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.547 1.154 . . . . 0.0 109.99 -180.0 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . 0.441 ' C ' ' O ' ' A' ' 11' ' ' SER . 6.6 mttt -36.94 -54.45 0.94 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 109.318 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 38.7 m-85 -68.28 -62.27 1.47 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.474 1.109 . . . . 0.0 111.039 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.444 ' CD1' ' C ' ' A' ' 14' ' ' LEU . 0.1 OUTLIER -98.13 118.72 35.37 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.11 . . . . 0.0 109.318 179.969 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 4.8 p-10 -107.53 86.35 2.29 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.128 . . . . 0.0 109.298 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 12.8 m 39.66 74.08 0.1 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.551 1.157 . . . . 0.0 110.018 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 1.5 ptm180 -95.01 -19.27 20.33 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.542 1.151 . . . . 0.0 110.318 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 3.2 mtp180 -57.48 -73.73 0.07 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.53 1.144 . . . . 0.0 110.31 179.955 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . 0.448 ' HB2' ' CG2' ' A' ' 23' ' ' VAL . . . -87.78 132.19 34.24 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 0.0 109.326 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 13.8 tt0 -144.99 14.41 1.5 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.139 . . . . 0.0 110.302 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -138.16 -41.82 0.52 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 0.0 109.294 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' PHE . . . . . 0.49 ' O ' ' CD2' ' A' ' 26' ' ' LEU . 0.5 OUTLIER -78.64 -24.65 45.14 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.12 . . . . 0.0 110.961 -179.97 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' VAL . . . . . 0.448 ' CG2' ' HB2' ' A' ' 19' ' ' ALA . 20.8 t -61.61 -17.59 17.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.524 1.14 . . . . 0.0 109.296 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 5.4 mt-30 -79.87 11.58 3.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 110.321 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' TRP . . . . . 0.635 ' CE3' ' CD1' ' A' ' 26' ' ' LEU . 38.5 t90 -128.7 -49.94 1.25 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.515 1.135 . . . . 0.0 107.999 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.635 ' CD1' ' CE3' ' A' ' 25' ' ' TRP . 1.4 mm? -69.19 -24.88 64.1 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.526 1.141 . . . . 0.0 109.258 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' MET . . . . . 0.403 ' CG ' ' O ' ' A' ' 26' ' ' LEU . 8.1 mtm -167.5 72.34 0.11 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 111.008 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 36.5 t30 -68.45 -54.39 17.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 109.282 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 19.7 p . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 110.4 -179.971 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 109.61 -0.515 . . . . 0.0 109.61 . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 56.8 m -54.82 123.76 14.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.535 1.147 . . . . 0.0 110.04 179.973 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 16.8 mt-30 -114.59 69.36 0.71 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 110.286 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -72.51 -125.91 0.08 OUTLIER Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.487 1.117 . . . . 0.0 111.018 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 12.6 p -40.96 159.25 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.459 0.741 . . . . 0.0 110.425 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 38.8 m-85 -67.24 -64.32 0.88 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.121 . . . . 0.0 111.05 179.966 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.503 ' HA ' ' CZ ' ' A' ' 10' ' ' TYR . 4.4 t -42.23 108.67 0.1 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.462 1.101 . . . . 0.0 110.406 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' SER . . . . . 0.44 ' O ' ' N ' ' A' ' 10' ' ' TYR . 7.5 t -178.89 137.15 0.14 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 109.952 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . 0.414 ' CG ' ' N ' ' A' ' 10' ' ' TYR . 2.9 t0 60.58 -84.84 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.438 1.086 . . . . 0.0 109.282 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . 0.587 ' CD1' ' C ' ' A' ' 10' ' ' TYR . 0.6 OUTLIER -40.68 138.55 0.96 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.108 . . . . 0.0 111.032 -179.997 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.548 ' CB ' ' O ' ' A' ' 10' ' ' TYR . 1.4 m 155.92 92.27 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.46 1.1 . . . . 0.0 109.988 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 72.58 -59.84 0.55 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.109 . . . . 0.0 109.277 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 6.7 m-85 -39.22 -33.28 0.13 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.545 1.153 . . . . 0.0 111.032 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 4.4 mt -40.65 152.14 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 109.305 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 4.4 t0 -111.44 92.96 4.24 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.535 1.147 . . . . 0.0 109.311 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 59.3 m -58.49 177.82 0.12 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.121 . . . . 0.0 110.015 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 64.8 mtt180 -156.74 55.69 0.54 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 0.0 110.326 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.407 ' O ' ' O ' ' A' ' 19' ' ' ALA . 2.3 mtp85 -51.45 -61.91 1.95 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.417 1.073 . . . . 0.0 110.311 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . 0.512 ' CB ' ' CG2' ' A' ' 23' ' ' VAL . . . -62.01 -138.62 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.477 1.111 . . . . 0.0 109.277 179.963 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.423 ' O ' ' O ' ' A' ' 19' ' ' ALA . 0.3 OUTLIER 58.77 118.46 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.128 . . . . 0.0 110.289 -179.995 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 4.5 t0 54.46 17.57 1.65 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 109.293 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' PHE . . . . . 0.4 ' O ' HD23 ' A' ' 26' ' ' LEU . 5.1 m-85 -136.1 -45.65 0.64 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.481 1.113 . . . . 0.0 111.021 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' VAL . . . . . 0.512 ' CG2' ' CB ' ' A' ' 19' ' ' ALA . 3.8 t -72.65 -17.18 18.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.478 1.111 . . . . 0.0 109.304 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 1.5 tt0 -80.29 17.92 0.97 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 110.323 179.979 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' TRP . . . . . 0.568 ' CE3' HD13 ' A' ' 26' ' ' LEU . 43.0 t90 -132.4 -49.95 0.92 Allowed 'General case' 0 C--N 1.325 -0.473 0 N-CA-C 108.007 -1.108 . . . . 0.0 108.007 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.568 HD13 ' CE3' ' A' ' 25' ' ' TRP . 1.6 mm? -68.37 -9.4 47.88 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.478 1.111 . . . . 0.0 109.358 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' MET . . . . . 0.47 ' CG ' HG12 ' A' ' 23' ' ' VAL . 10.0 ptp -174.15 32.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.509 1.13 . . . . 0.0 110.981 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' ASN . . . . . 0.433 ' C ' ' O ' ' A' ' 27' ' ' MET . 12.5 t30 37.92 -155.85 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.501 1.126 . . . . 0.0 109.258 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' THR . . . . . 0.405 ' C ' ' O ' ' A' ' 28' ' ' ASN . 2.0 p . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.454 1.096 . . . . 0.0 110.402 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 1.9 t60 . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.59 -0.522 . . . . 0.0 109.59 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 44.62 90.69 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.141 . . . . 0.0 109.995 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 2.0 tt0 -173.48 123.93 0.38 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.118 . . . . 0.0 110.314 -179.997 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . 0.483 ' O ' ' OG1' ' A' ' 5' ' ' THR . . . 121.06 72.75 0.31 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.515 1.134 . . . . 0.0 110.997 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.483 ' OG1' ' O ' ' A' ' 4' ' ' GLY . 26.5 p 52.9 166.36 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.436 0.727 . . . . 0.0 110.365 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 11.3 m-85 -104.55 -42.91 5.3 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 110.984 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 2.9 t -46.15 172.02 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.122 . . . . 0.0 110.422 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' SER . . . . . 0.447 ' O ' ' N ' ' A' ' 10' ' ' TYR . 37.5 t 65.88 -179.61 0.2 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 0.0 109.964 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 1.4 t70 60.34 -84.33 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.483 1.114 . . . . 0.0 109.291 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . 0.644 ' CD1' ' N ' ' A' ' 11' ' ' SER . 1.4 p90 -63.27 -39.77 95.51 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.522 1.139 . . . . 0.0 110.986 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.644 ' N ' ' CD1' ' A' ' 10' ' ' TYR . 0.4 OUTLIER -35.86 -50.56 0.66 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 110.041 179.993 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . 0.439 ' C ' ' O ' ' A' ' 11' ' ' SER . 8.0 mttt -36.86 -52.34 0.92 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 1.132 . . . . 0.0 109.293 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' TYR . . . . . 0.405 ' N ' ' O ' ' A' ' 10' ' ' TYR . 64.4 m-85 -77.56 -47.93 18.23 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.517 1.136 . . . . 0.0 110.958 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 1.4 mt 57.84 71.29 0.59 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.442 1.088 . . . . 0.0 109.341 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 9.3 t0 -178.69 -53.91 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.13 . . . . 0.0 109.314 -179.962 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 3.7 m 56.84 102.52 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.51 1.131 . . . . 0.0 110.029 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -167.08 -55.5 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.535 1.147 . . . . 0.0 110.35 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.501 ' O ' ' CB ' ' A' ' 22' ' ' PHE . 12.0 mmt85 -51.03 -57.13 9.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.537 1.148 . . . . 0.0 110.308 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . 0.465 ' HB2' ' CG2' ' A' ' 23' ' ' VAL . . . -62.11 -138.83 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.477 1.11 . . . . 0.0 109.284 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.428 ' N ' HG21 ' A' ' 23' ' ' VAL . 1.4 tp60 70.61 -133.89 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.434 1.084 . . . . 0.0 110.257 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -51.89 -20.27 2.2 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.473 1.108 . . . . 0.0 109.315 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' PHE . . . . . 0.501 ' CB ' ' O ' ' A' ' 18' ' ' ARG . 0.1 OUTLIER -78.38 -24.32 46.39 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 0.0 110.973 -179.995 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' VAL . . . . . 0.465 ' CG2' ' HB2' ' A' ' 19' ' ' ALA . 98.8 t -55.44 -19.15 5.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 109.318 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -79.74 11.27 3.3 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.119 . . . . 0.0 110.371 179.96 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' TRP . . . . . 0.635 ' CE3' ' CD1' ' A' ' 26' ' ' LEU . 40.9 t90 -127.61 -49.31 1.39 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.476 1.11 . . . . 0.0 108.026 179.961 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.635 ' CD1' ' CE3' ' A' ' 25' ' ' TRP . 1.4 mm? -67.99 -14.64 63.12 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.13 . . . . 0.0 109.26 -179.961 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 1.3 mtm 72.25 83.76 0.13 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.474 1.109 . . . . 0.0 111.006 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 28' ' ' ASN . . . . . 0.403 ' CG ' ' CG1' ' A' ' 23' ' ' VAL . 4.2 t-20 -40.94 -48.04 3.09 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.447 1.092 . . . . 0.0 109.324 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 25.4 p . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.527 1.142 . . . . 0.0 110.375 179.951 . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' HIS . . . . . 0.408 ' CD2' ' H ' ' A' ' 1' ' ' HIS . 23.2 m170 . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.588 -0.523 . . . . 0.0 109.588 . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -179.85 171.77 1.13 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.498 1.124 . . . . 0.0 110.0 179.952 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER 66.1 122.65 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 110.283 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . 0.49 ' O ' ' OG1' ' A' ' 5' ' ' THR . . . -122.74 -67.02 0.22 Allowed Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.452 1.095 . . . . 0.0 110.975 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.49 ' OG1' ' O ' ' A' ' 4' ' ' GLY . 31.1 p 52.47 166.76 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.504 0.767 . . . . 0.0 110.396 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.578 ' O ' ' CD2' ' A' ' 10' ' ' TYR . 8.3 t80 -92.16 -40.18 11.16 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.521 1.138 . . . . 0.0 111.003 179.961 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.445 ' O ' ' N ' ' A' ' 9' ' ' ASP . 2.9 t -47.15 174.24 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.475 1.109 . . . . 0.0 110.389 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' SER . . . . . 0.4 ' C ' ' O ' ' A' ' 7' ' ' THR . 0.4 OUTLIER -39.3 97.35 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.538 1.149 . . . . 0.0 109.982 179.997 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . 0.445 ' N ' ' O ' ' A' ' 7' ' ' THR . 17.6 t0 -171.65 -45.44 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 0.0 109.298 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . 0.578 ' CD2' ' O ' ' A' ' 6' ' ' PHE . 0.2 OUTLIER -45.74 172.18 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.515 1.134 . . . . 0.0 110.941 -179.93 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.539 ' CB ' ' O ' ' A' ' 10' ' ' TYR . 0.5 OUTLIER 155.85 -59.03 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.524 1.14 . . . . 0.0 109.962 179.979 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . 0.443 ' C ' ' O ' ' A' ' 11' ' ' SER . 0.7 OUTLIER -36.92 -56.94 0.85 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.47 1.106 . . . . 0.0 109.326 179.979 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 72.8 m-85 -65.34 -57.5 8.24 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.561 1.163 . . . . 0.0 110.993 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 4.5 mm? -44.9 122.55 3.3 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.487 1.117 . . . . 0.0 109.296 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 2.9 t0 -158.55 167.71 28.88 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.476 1.11 . . . . 0.0 109.289 179.965 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 30.5 t -39.69 134.65 1.32 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 0.0 109.971 -179.965 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -178.52 -54.46 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.513 1.133 . . . . 0.0 110.322 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.501 ' O ' ' CB ' ' A' ' 22' ' ' PHE . 0.4 OUTLIER -42.2 -55.84 3.13 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.524 1.14 . . . . 0.0 110.331 -180.0 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . 0.471 ' HB1' ' CG2' ' A' ' 23' ' ' VAL . . . -62.06 -138.95 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.572 1.17 . . . . 0.0 109.307 179.963 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.423 ' N ' HG21 ' A' ' 23' ' ' VAL . 8.7 tp60 70.64 -133.85 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.534 1.146 . . . . 0.0 110.314 -179.951 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . 0.4 ' H ' ' CG ' ' A' ' 20' ' ' GLN . 50.7 t0 -51.91 -20.28 2.22 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.46 1.1 . . . . 0.0 109.338 179.965 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' PHE . . . . . 0.501 ' CB ' ' O ' ' A' ' 18' ' ' ARG . 0.1 OUTLIER -78.49 -24.11 46.06 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.121 . . . . 0.0 110.996 -179.999 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' VAL . . . . . 0.471 ' CG2' ' HB1' ' A' ' 19' ' ' ALA . 95.1 t -55.6 -18.99 5.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 109.31 179.951 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -80.53 12.57 2.97 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.542 1.151 . . . . 0.0 110.277 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' TRP . . . . . 0.626 ' CE3' ' CD1' ' A' ' 26' ' ' LEU . 39.8 t90 -133.41 -48.54 0.84 Allowed 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 108.021 -1.103 . . . . 0.0 108.021 179.96 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.626 ' CD1' ' CE3' ' A' ' 25' ' ' TRP . 1.4 mm? -70.52 -28.16 64.73 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 0.0 109.373 179.934 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 10.4 mtm -167.48 72.9 0.12 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 111.007 179.965 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 51.6 p-10 -77.21 161.19 28.37 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.443 1.089 . . . . 0.0 109.282 -179.958 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 25.3 p . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.484 1.115 . . . . 0.0 110.389 -179.977 . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 6.7 t-80 . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 109.603 -0.517 . . . . 0.0 109.603 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -106.54 155.25 19.8 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.547 1.154 . . . . 0.0 109.979 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 3.8 mt-30 55.78 170.53 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 110.276 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -95.15 60.35 1.62 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.516 1.135 . . . . 0.0 110.96 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 74.9 p -39.26 159.04 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.517 0.775 . . . . 0.0 110.379 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.401 ' CD1' ' N ' ' A' ' 6' ' ' PHE . 0.6 OUTLIER -118.92 46.65 1.82 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.551 1.157 . . . . 0.0 111.021 179.965 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 4.0 t -147.77 -179.09 6.64 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 0.0 110.411 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 10.8 t 60.12 174.34 0.09 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.149 . . . . 0.0 109.982 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 11.0 m-20 -42.36 105.69 0.05 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.116 . . . . 0.0 109.323 180.0 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 11.2 p90 -139.69 -168.52 2.51 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 0.0 110.994 -179.978 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.416 ' O ' ' HB3' ' A' ' 12' ' ' LYS . 24.1 p 62.55 60.48 1.35 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.53 1.144 . . . . 0.0 109.975 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . 0.416 ' HB3' ' O ' ' A' ' 11' ' ' SER . 0.0 OUTLIER 170.47 -46.61 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.115 . . . . 0.0 109.307 -179.983 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 3.6 m-85 -106.22 61.85 0.65 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 111.001 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 59.8 mt -114.17 174.91 5.71 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.506 1.128 . . . . 0.0 109.288 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 6.1 m-20 -51.7 -55.81 17.38 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.471 1.107 . . . . 0.0 109.295 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 1.1 m 53.2 102.2 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.496 1.122 . . . . 0.0 109.969 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -45.39 -49.59 13.03 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.466 1.103 . . . . 0.0 110.297 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.444 ' O ' ' CB ' ' A' ' 22' ' ' PHE . 0.0 OUTLIER -45.97 -59.42 2.85 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 1.12 . . . . 0.0 110.292 179.989 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . 0.471 ' HB2' ' CG2' ' A' ' 23' ' ' VAL . . . -62.21 -138.75 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 109.261 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.417 ' N ' HG23 ' A' ' 23' ' ' VAL . 2.1 tp60 71.38 -134.01 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.54 1.15 . . . . 0.0 110.31 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 78.9 m-20 -51.96 -20.19 2.22 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.517 1.136 . . . . 0.0 109.344 179.966 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' PHE . . . . . 0.444 ' CB ' ' O ' ' A' ' 18' ' ' ARG . 0.1 OUTLIER -78.32 -23.99 46.82 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.497 1.123 . . . . 0.0 110.989 179.994 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' VAL . . . . . 0.471 ' CG2' ' HB2' ' A' ' 19' ' ' ALA . 99.3 t -55.73 -18.84 5.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.491 1.119 . . . . 0.0 109.331 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 1.6 mt-30 -79.42 11.16 3.15 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.545 1.153 . . . . 0.0 110.293 179.967 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' TRP . . . . . 0.574 ' CE3' HD12 ' A' ' 26' ' ' LEU . 43.0 t90 -130.44 -49.77 1.08 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.548 1.155 . . . . 0.0 107.974 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.574 HD12 ' CE3' ' A' ' 25' ' ' TRP . 1.5 mm? -71.86 -28.25 63.42 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 0.0 109.301 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 26.0 mmt -150.74 53.94 0.88 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.131 . . . . 0.0 111.01 179.983 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 36.4 t-20 -58.65 -60.51 3.71 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.46 1.1 . . . . 0.0 109.274 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 22.7 p . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.438 1.086 . . . . 0.0 110.372 -179.97 . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 7.3 m170 . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.602 -0.518 . . . . 0.0 109.602 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -136.26 118.34 15.41 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.454 1.096 . . . . 0.0 109.98 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 7.3 mt-30 -126.32 74.13 1.43 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.454 1.096 . . . . 0.0 110.311 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 142.99 126.59 2.06 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.536 1.148 . . . . 0.0 111.004 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.588 ' OG1' ' CE1' ' A' ' 10' ' ' TYR . 68.9 p -39.2 159.12 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.532 0.784 . . . . 0.0 110.402 -179.963 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.595 ' O ' ' CD2' ' A' ' 6' ' ' PHE . 5.7 p90 -117.29 37.63 3.81 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 110.98 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 4.1 t -147.63 160.33 42.79 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 110.358 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 23.8 t 65.2 170.02 0.2 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 0.0 110.0 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 2.6 p30 -40.67 115.81 0.62 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 109.31 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . 0.588 ' CE1' ' OG1' ' A' ' 5' ' ' THR . 0.2 OUTLIER -152.01 158.24 42.81 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.534 1.146 . . . . 0.0 111.034 179.966 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.519 ' O ' ' CB ' ' A' ' 12' ' ' LYS . 0.3 OUTLIER 84.91 90.26 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.537 1.148 . . . . 0.0 109.991 179.993 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . 0.519 ' CB ' ' O ' ' A' ' 11' ' ' SER . 0.1 OUTLIER 162.53 -34.76 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.516 1.135 . . . . 0.0 109.262 -179.97 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' TYR . . . . . 0.606 ' O ' ' CD2' ' A' ' 13' ' ' TYR . 40.2 p90 -126.59 105.9 9.04 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 111.014 180.0 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 19.3 mt -147.14 140.64 25.54 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.452 1.095 . . . . 0.0 109.31 179.976 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 19.8 t0 56.99 94.03 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 109.313 179.978 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 22.9 t -97.68 90.98 5.18 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.479 1.112 . . . . 0.0 109.989 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 21.2 ttt-85 -172.18 -40.09 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.565 1.166 . . . . 0.0 110.262 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -57.06 -73.47 0.07 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.113 . . . . 0.0 110.347 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . 0.548 ' CB ' ' CG2' ' A' ' 23' ' ' VAL . . . -74.15 132.75 42.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.459 1.099 . . . . 0.0 109.295 179.967 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.526 ' O ' ' CB ' ' A' ' 21' ' ' ASP . 0.2 OUTLIER 178.54 103.0 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 110.296 179.994 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . 0.526 ' CB ' ' O ' ' A' ' 20' ' ' GLN . 7.9 t0 84.83 -12.99 0.71 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 109.322 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' PHE . . . . . 0.496 ' O ' ' CD2' ' A' ' 26' ' ' LEU . 0.1 OUTLIER -99.36 -30.6 12.12 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.461 1.101 . . . . 0.0 110.943 -179.945 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' VAL . . . . . 0.548 ' CG2' ' CB ' ' A' ' 19' ' ' ALA . 96.9 t -59.95 -17.59 13.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 109.284 -179.957 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -80.25 13.58 2.3 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.12 . . . . 0.0 110.32 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' TRP . . . . . 0.635 ' CE3' ' CD1' ' A' ' 26' ' ' LEU . 39.3 t90 -132.58 -49.74 0.91 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 108.024 -179.972 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.635 ' CD1' ' CE3' ' A' ' 25' ' ' TRP . 1.4 mm? -68.65 -12.65 61.64 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.437 1.085 . . . . 0.0 109.314 179.961 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 27' ' ' MET . . . . . 0.45 ' CG ' ' O ' ' A' ' 26' ' ' LEU . 6.5 mtm -167.92 29.92 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.449 1.093 . . . . 0.0 111.018 -179.947 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 28' ' ' ASN . . . . . 0.417 ' C ' ' O ' ' A' ' 27' ' ' MET . 10.5 t30 39.28 -157.21 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 0.0 109.291 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 21.5 p . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 110.361 179.974 . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.577 -0.527 . . . . 0.0 109.577 . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 70.66 -60.08 0.51 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.525 1.141 . . . . 0.0 109.984 179.971 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER 66.05 147.56 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.133 . . . . 0.0 110.285 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . 0.403 ' O ' ' O ' ' A' ' 5' ' ' THR . . . -92.92 141.49 15.56 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.518 1.136 . . . . 0.0 110.997 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.403 ' O ' ' O ' ' A' ' 4' ' ' GLY . 72.9 p -39.25 159.15 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.533 0.784 . . . . 0.0 110.376 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 27.3 t80 -64.7 -48.28 75.27 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.493 1.121 . . . . 0.0 111.005 179.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.443 ' O ' ' N ' ' A' ' 9' ' ' ASP . 2.5 t -47.08 174.17 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.436 1.085 . . . . 0.0 110.382 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 28.8 m -40.49 96.99 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.459 1.1 . . . . 0.0 109.961 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . 0.443 ' N ' ' O ' ' A' ' 7' ' ' THR . 1.6 t70 175.33 -46.66 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.443 1.089 . . . . 0.0 109.32 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . 0.457 ' CE2' ' OG ' ' A' ' 11' ' ' SER . 0.1 OUTLIER -68.44 -161.96 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.131 . . . . 0.0 110.976 -179.996 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.457 ' OG ' ' CE2' ' A' ' 10' ' ' TYR . 24.2 m 51.42 50.29 19.21 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.477 1.111 . . . . 0.0 110.031 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . 0.48 ' O ' ' CB ' ' A' ' 13' ' ' TYR . 0.2 OUTLIER 57.31 18.61 4.42 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.567 1.167 . . . . 0.0 109.316 -179.971 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' TYR . . . . . 0.48 ' CB ' ' O ' ' A' ' 12' ' ' LYS . 0.2 OUTLIER 72.06 24.53 3.19 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.518 1.136 . . . . 0.0 110.995 179.988 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.52 ' CD1' ' C ' ' A' ' 14' ' ' LEU . 0.5 OUTLIER -78.0 159.85 28.53 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.127 . . . . 0.0 109.265 -179.971 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 80.8 m-20 -139.58 -179.16 5.75 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.476 1.11 . . . . 0.0 109.318 -179.987 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -45.4 113.52 0.6 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.52 1.138 . . . . 0.0 109.995 179.971 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . 0.482 ' O ' ' CB ' ' A' ' 20' ' ' GLN . 0.3 OUTLIER -161.39 -64.6 0.06 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 110.294 179.994 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -57.69 -69.14 0.18 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.501 1.126 . . . . 0.0 110.334 179.964 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . 0.457 ' HB2' ' CG2' ' A' ' 23' ' ' VAL . . . -62.99 -13.43 35.02 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.503 1.127 . . . . 0.0 109.266 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.5 ' O ' ' CB ' ' A' ' 21' ' ' ASP . 5.6 tt0 -44.37 131.73 6.22 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.526 1.141 . . . . 0.0 110.283 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . 0.5 ' CB ' ' O ' ' A' ' 20' ' ' GLN . 10.3 t0 82.59 -51.89 0.19 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.483 1.115 . . . . 0.0 109.249 179.949 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 1.5 m-85 -59.39 -33.7 71.53 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.467 1.104 . . . . 0.0 111.021 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' VAL . . . . . 0.459 ' CG1' ' HB3' ' A' ' 28' ' ' ASN . 39.6 t -56.77 -18.26 6.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.464 1.103 . . . . 0.0 109.292 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 2.0 tm0? -79.17 10.28 3.73 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.485 1.116 . . . . 0.0 110.242 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' TRP . . . . . 0.639 ' CE3' ' CD1' ' A' ' 26' ' ' LEU . 41.0 t90 -123.46 -49.95 1.89 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.546 1.154 . . . . 0.0 108.004 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.639 ' CD1' ' CE3' ' A' ' 25' ' ' TRP . 1.4 mm? -66.4 -13.98 61.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.458 1.099 . . . . 0.0 109.29 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 2.3 mtm 68.88 81.77 0.18 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.425 1.078 . . . . 0.0 111.022 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 28' ' ' ASN . . . . . 0.459 ' HB3' ' CG1' ' A' ' 23' ' ' VAL . 0.4 OUTLIER -39.85 -62.24 0.74 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.467 1.105 . . . . 0.0 109.281 -179.977 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 22.8 p . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 110.413 -179.97 . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.591 -0.522 . . . . 0.0 109.591 . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 72.2 m -133.8 158.51 43.19 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.112 . . . . 0.0 110.023 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER 67.67 136.33 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.474 1.109 . . . . 0.0 110.291 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -91.03 -119.86 2.28 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.488 1.117 . . . . 0.0 110.996 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 28.4 p -41.93 159.09 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 0.76 . . . . 0.0 110.381 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.52 ' CD1' ' N ' ' A' ' 7' ' ' THR . 15.1 p90 -60.68 -43.97 97.07 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 110.989 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.52 ' N ' ' CD1' ' A' ' 6' ' ' PHE . 5.3 t -50.86 105.55 0.1 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.451 1.095 . . . . 0.0 110.359 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 174.58 49.32 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.475 1.109 . . . . 0.0 110.033 179.967 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER 169.77 -50.54 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.517 1.135 . . . . 0.0 109.289 -179.959 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . 0.493 ' O ' ' CB ' ' A' ' 11' ' ' SER . 57.3 m-85 -47.39 175.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.461 1.1 . . . . 0.0 110.967 -179.96 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.525 ' O ' ' CB ' ' A' ' 12' ' ' LYS . 0.3 OUTLIER 85.12 91.03 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.478 1.111 . . . . 0.0 110.038 -179.96 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . 0.525 ' CB ' ' O ' ' A' ' 11' ' ' SER . 0.3 OUTLIER 89.33 -40.48 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.478 1.111 . . . . 0.0 109.321 -179.974 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 8.5 m-85 -86.86 41.3 0.95 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.547 1.154 . . . . 0.0 111.026 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 3.5 mm? -85.82 115.6 23.57 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.508 1.13 . . . . 0.0 109.282 -179.964 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 30.1 p-10 -43.52 114.02 0.58 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.109 . . . . 0.0 109.295 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 99.5 p 39.8 90.19 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.512 1.133 . . . . 0.0 109.973 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -157.0 50.42 0.47 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 1.122 . . . . 0.0 110.288 179.978 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 1.2 ttt180 -64.53 -65.84 0.62 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.483 1.114 . . . . 0.0 110.323 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . 0.466 ' HB2' ' CG2' ' A' ' 23' ' ' VAL . . . -123.8 133.04 53.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.134 . . . . 0.0 109.269 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -147.65 16.79 1.13 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.544 1.153 . . . . 0.0 110.308 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 59.0 t0 -141.72 -42.38 0.36 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.474 1.109 . . . . 0.0 109.307 179.976 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' PHE . . . . . 0.455 ' O ' ' CD2' ' A' ' 26' ' ' LEU . 19.1 m-85 -78.04 -20.04 53.17 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 110.994 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' VAL . . . . . 0.483 ' CG1' ' CB ' ' A' ' 28' ' ' ASN . 38.5 t -64.01 -18.15 22.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.532 1.145 . . . . 0.0 109.309 -179.979 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -78.67 9.54 4.02 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.566 1.166 . . . . 0.0 110.318 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' TRP . . . . . 0.638 ' CE3' ' CD1' ' A' ' 26' ' ' LEU . 39.6 t90 -121.64 -50.48 2.08 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 108.015 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.638 ' CD1' ' CE3' ' A' ' 25' ' ' TRP . 1.4 mm? -66.89 -11.56 56.4 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.534 1.146 . . . . 0.0 109.262 -179.971 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 3.6 mtm 65.16 78.44 0.28 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.579 1.174 . . . . 0.0 110.988 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 28' ' ' ASN . . . . . 0.483 ' CB ' ' CG1' ' A' ' 23' ' ' VAL . 0.8 OUTLIER -136.57 -47.05 0.61 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.456 1.097 . . . . 0.0 109.327 179.972 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 29' ' ' THR . . . . . 0.435 ' C ' ' O ' ' A' ' 28' ' ' ASN . 1.9 m . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.475 1.109 . . . . 0.0 110.372 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 7.0 m80 . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 109.537 -0.542 . . . . 0.0 109.537 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 20.2 t -173.64 -57.52 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.473 1.108 . . . . 0.0 110.041 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -161.17 168.28 24.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 0.0 110.292 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . 0.484 ' O ' ' OG1' ' A' ' 5' ' ' THR . . . 128.59 -113.44 1.59 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.519 1.137 . . . . 0.0 111.003 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.484 ' OG1' ' O ' ' A' ' 4' ' ' GLY . 25.9 p 52.96 166.18 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 0.763 . . . . 0.0 110.434 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -118.87 -37.54 3.23 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.444 1.09 . . . . 0.0 111.006 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.401 ' O ' ' C ' ' A' ' 8' ' ' SER . 3.0 t -45.41 140.34 3.17 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 0.0 110.387 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' SER . . . . . 0.401 ' C ' ' O ' ' A' ' 7' ' ' THR . 84.1 p 39.25 61.06 1.39 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.134 . . . . 0.0 109.982 179.973 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 5.5 t70 -176.23 -55.64 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.543 1.152 . . . . 0.0 109.293 179.968 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . 0.581 ' CD1' ' O ' ' A' ' 10' ' ' TYR . 0.1 OUTLIER -67.63 151.44 47.29 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.125 . . . . 0.0 110.965 -179.958 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.539 ' CB ' ' O ' ' A' ' 10' ' ' TYR . 0.5 OUTLIER 155.89 -65.18 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 109.995 179.99 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . 0.451 ' C ' ' O ' ' A' ' 11' ' ' SER . 0.0 OUTLIER -36.96 -53.73 0.95 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.545 1.153 . . . . 0.0 109.325 -179.999 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 26.0 p90 -94.71 -18.52 21.22 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.456 1.097 . . . . 0.0 111.01 179.964 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 1.2 mt 51.43 92.2 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 109.298 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -58.29 168.51 1.06 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.288 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 57.94 80.56 0.17 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.487 1.117 . . . . 0.0 110.021 -179.955 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -103.35 -52.16 3.07 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.528 1.142 . . . . 0.0 110.321 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.416 ' O ' ' CB ' ' A' ' 22' ' ' PHE . 21.9 mtt180 -51.26 -60.0 3.59 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.552 1.158 . . . . 0.0 110.279 -179.969 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . 0.47 ' HB1' ' CG2' ' A' ' 23' ' ' VAL . . . -62.23 -139.17 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 109.293 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.423 ' N ' HG23 ' A' ' 23' ' ' VAL . 10.7 tt0 72.29 -133.82 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.475 1.11 . . . . 0.0 110.302 -179.963 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -52.05 -20.19 2.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.449 1.093 . . . . 0.0 109.31 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' PHE . . . . . 0.416 ' CB ' ' O ' ' A' ' 18' ' ' ARG . 0.3 OUTLIER -78.41 -23.99 46.45 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.558 1.161 . . . . 0.0 110.957 -179.975 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' VAL . . . . . 0.47 ' CG2' ' HB1' ' A' ' 19' ' ' ALA . 93.7 t -55.7 -18.95 5.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.493 1.12 . . . . 0.0 109.255 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 5.5 mt-30 -79.02 10.68 3.25 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.523 1.14 . . . . 0.0 110.335 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' TRP . . . . . 0.637 ' CE3' ' CD1' ' A' ' 26' ' ' LEU . 40.6 t90 -124.33 -49.96 1.79 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 107.988 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.637 ' CD1' ' CE3' ' A' ' 25' ' ' TRP . 1.4 mm? -66.96 -15.79 63.92 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.489 1.118 . . . . 0.0 109.327 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 2.1 mtm 71.61 83.11 0.14 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.523 1.14 . . . . 0.0 110.941 179.924 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 28' ' ' ASN . . . . . 0.41 ' O ' ' C ' ' A' ' 29' ' ' THR . 18.1 t30 -40.35 -58.26 1.57 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 109.324 179.944 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 29' ' ' THR . . . . . 0.41 ' C ' ' O ' ' A' ' 28' ' ' ASN . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.494 1.121 . . . . 0.0 110.375 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 11.8 p80 . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.575 -0.528 . . . . 0.0 109.575 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 24.7 p -69.9 115.38 9.06 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.112 . . . . 0.0 110.029 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 8.3 mm-40 -104.95 82.55 1.88 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.476 1.11 . . . . 0.0 110.323 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . 0.505 ' O ' ' CG2' ' A' ' 5' ' ' THR . . . 106.94 113.24 3.76 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.517 1.135 . . . . 0.0 111.0 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.505 ' CG2' ' O ' ' A' ' 4' ' ' GLY . 5.2 p -159.31 160.15 34.81 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.462 0.743 . . . . 0.0 110.4 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 60.0 m-85 -80.62 -64.06 1.27 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.5 1.125 . . . . 0.0 111.007 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 3.1 t -45.37 166.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 0.0 110.401 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' SER . . . . . 0.443 ' O ' ' N ' ' A' ' 10' ' ' TYR . 0.7 OUTLIER 52.56 178.99 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.469 1.106 . . . . 0.0 109.974 179.99 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . 0.432 ' CG ' ' N ' ' A' ' 10' ' ' TYR . 0.0 OUTLIER 67.91 -65.99 0.23 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.456 1.098 . . . . 0.0 109.3 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . 0.691 ' CD2' ' CG ' ' A' ' 13' ' ' TYR . 0.0 OUTLIER -86.52 42.25 0.99 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 0.0 110.944 -179.961 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.447 ' C ' ' O ' ' A' ' 10' ' ' TYR . 2.8 t -35.55 -42.71 0.24 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.117 . . . . 0.0 109.974 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . 0.436 ' C ' ' O ' ' A' ' 11' ' ' SER . 6.7 pttt -36.98 -62.77 0.47 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 109.285 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' TYR . . . . . 0.691 ' CG ' ' CD2' ' A' ' 10' ' ' TYR . 3.3 m-85 -41.07 -43.79 2.29 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.49 1.119 . . . . 0.0 110.982 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.435 ' N ' ' O ' ' A' ' 11' ' ' SER . 2.1 mm? -72.7 155.99 39.41 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.454 1.096 . . . . 0.0 109.281 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -45.62 159.32 0.07 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.456 1.097 . . . . 0.0 109.268 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 52.2 p -84.78 136.13 33.82 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.53 1.144 . . . . 0.0 110.029 179.941 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER 50.25 53.53 12.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.141 . . . . 0.0 110.297 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.404 ' O ' ' O ' ' A' ' 19' ' ' ALA . 0.0 OUTLIER -51.72 -61.43 2.26 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.521 1.138 . . . . 0.0 110.307 179.995 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . 0.46 ' HB3' ' CG2' ' A' ' 23' ' ' VAL . . . -62.12 -137.27 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.572 1.17 . . . . 0.0 109.297 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.475 ' O ' ' CB ' ' A' ' 21' ' ' ASP . 1.0 OUTLIER 57.26 114.91 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 1.126 . . . . 0.0 110.295 179.999 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . 0.475 ' CB ' ' O ' ' A' ' 20' ' ' GLN . 3.6 t0 80.07 -51.17 0.37 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.451 1.095 . . . . 0.0 109.306 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' PHE . . . . . 0.469 ' O ' ' CD2' ' A' ' 26' ' ' LEU . 0.1 OUTLIER -70.43 -21.42 62.82 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.504 1.127 . . . . 0.0 111.027 179.946 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' VAL . . . . . 0.46 ' CG2' ' HB3' ' A' ' 19' ' ' ALA . 5.5 t -58.43 -20.14 15.35 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.471 1.107 . . . . 0.0 109.308 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -79.21 10.72 3.36 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.53 1.144 . . . . 0.0 110.333 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' TRP . . . . . 0.636 ' CE3' ' CD1' ' A' ' 26' ' ' LEU . 39.3 t90 -127.04 -49.32 1.46 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 108.008 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.636 ' CD1' ' CE3' ' A' ' 25' ' ' TRP . 1.4 mm? -69.57 -27.09 64.82 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.455 1.097 . . . . 0.0 109.277 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER 179.95 79.12 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.468 1.105 . . . . 0.0 110.975 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 28' ' ' ASN . . . . . 0.423 ' O ' ' C ' ' A' ' 29' ' ' THR . 6.6 p-10 -73.82 -51.09 17.47 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.477 1.111 . . . . 0.0 109.285 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 29' ' ' THR . . . . . 0.423 ' C ' ' O ' ' A' ' 28' ' ' ASN . 0.2 OUTLIER . . . . . 0 C--N 1.326 -0.442 0 O-C-N 124.46 1.1 . . . . 0.0 110.457 -179.94 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 8.6 t-160 . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.587 -0.523 . . . . 0.0 109.587 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 33.5 t -131.21 -62.22 0.89 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.469 1.106 . . . . 0.0 110.028 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -149.74 145.93 26.92 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.505 1.128 . . . . 0.0 110.318 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 126.0 -131.61 7.56 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.533 1.145 . . . . 0.0 111.01 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 17.2 p -40.73 160.65 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.496 0.762 . . . . 0.0 110.407 179.973 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -118.21 -38.02 3.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.568 1.168 . . . . 0.0 110.972 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.507 ' O ' ' CG2' ' A' ' 7' ' ' THR . 1.8 t -50.79 111.03 0.48 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.456 1.097 . . . . 0.0 110.382 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' SER . . . . . 0.434 ' O ' ' N ' ' A' ' 10' ' ' TYR . 22.9 t -179.32 134.75 0.12 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.475 1.11 . . . . 0.0 110.021 179.948 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . 0.406 ' O ' ' C ' ' A' ' 10' ' ' TYR . 0.0 OUTLIER 69.21 -60.01 0.47 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.51 1.131 . . . . 0.0 109.301 -179.962 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . 0.551 ' O ' ' CB ' ' A' ' 11' ' ' SER . 18.4 m-85 -36.54 155.89 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 110.999 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.551 ' CB ' ' O ' ' A' ' 10' ' ' TYR . 1.8 t 89.61 93.4 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.516 1.135 . . . . 0.0 109.985 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . 0.463 ' CB ' ' O ' ' A' ' 11' ' ' SER . 0.0 OUTLIER 85.35 -47.44 0.07 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.546 1.154 . . . . 0.0 109.308 -179.983 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 3.6 t80 -89.02 31.2 0.88 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 110.989 179.962 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -142.55 -178.73 5.91 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.508 1.13 . . . . 0.0 109.303 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -178.28 -42.69 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.518 1.136 . . . . 0.0 109.338 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 19.8 m 59.67 116.11 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.491 1.119 . . . . 0.0 109.948 179.962 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 6.2 mmt180 -126.74 -42.93 1.74 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.123 . . . . 0.0 110.318 179.946 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -53.51 -70.19 0.1 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.507 1.129 . . . . 0.0 110.317 179.972 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . 0.465 ' HB2' ' CG2' ' A' ' 23' ' ' VAL . . . -90.32 132.16 35.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.53 1.144 . . . . 0.0 109.35 179.953 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -143.41 13.23 1.77 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 110.281 -179.97 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -136.85 -41.65 0.6 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.459 1.1 . . . . 0.0 109.263 -179.961 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.55 -23.06 56.57 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.467 1.104 . . . . 0.0 110.995 -179.973 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' VAL . . . . . 0.465 ' CG2' ' HB2' ' A' ' 19' ' ' ALA . 22.2 t -61.47 -17.67 17.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.134 . . . . 0.0 109.314 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 2.7 mt-30 -80.96 13.11 2.85 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.475 1.11 . . . . 0.0 110.297 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 25' ' ' TRP . . . . . 0.569 ' CZ3' HD11 ' A' ' 26' ' ' LEU . 44.1 t90 -130.31 -48.81 1.09 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.5 1.125 . . . . 0.0 107.999 -179.938 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.569 HD11 ' CZ3' ' A' ' 25' ' ' TRP . 1.7 mm? -70.66 -34.87 72.48 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.511 1.132 . . . . 0.0 109.292 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 27' ' ' MET . . . . . 0.488 ' O ' ' CG ' ' A' ' 27' ' ' MET . 0.2 OUTLIER 179.92 82.72 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.55 1.156 . . . . 0.0 111.009 -179.991 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 47.4 p-10 -64.1 151.1 44.07 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.467 1.105 . . . . 0.0 109.3 179.976 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 20.5 p . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.523 1.139 . . . . 0.0 110.38 179.953 . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 66.5 t60 . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.567 -0.531 . . . . 0.0 109.567 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 46.0 m -124.69 134.76 52.75 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.476 1.11 . . . . 0.0 110.017 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -97.99 129.06 44.89 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.126 . . . . 0.0 110.29 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 45.84 74.21 0.24 Allowed Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.522 1.139 . . . . 0.0 111.044 -179.964 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 21.2 p -41.64 158.94 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.46 0.741 . . . . 0.0 110.406 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.561 ' O ' ' CD1' ' A' ' 10' ' ' TYR . 9.0 p90 -55.08 -42.11 72.42 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.465 1.103 . . . . 0.0 111.011 -179.965 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.461 ' N ' ' CD1' ' A' ' 6' ' ' PHE . 3.5 t -45.32 160.74 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.5 1.125 . . . . 0.0 110.369 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 7.8 t 59.36 161.31 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.533 1.146 . . . . 0.0 110.007 -179.956 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 7.1 m-20 -48.68 104.06 0.05 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.13 . . . . 0.0 109.309 -179.973 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . 0.561 ' CD1' ' O ' ' A' ' 6' ' ' PHE . 7.0 p90 -129.68 178.28 6.61 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.519 1.137 . . . . 0.0 111.007 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.537 ' CB ' ' O ' ' A' ' 10' ' ' TYR . 1.3 t 88.73 -37.33 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.516 1.135 . . . . 0.0 110.025 -179.978 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . 0.443 ' C ' ' O ' ' A' ' 11' ' ' SER . 7.6 pttt -36.95 -44.86 0.53 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.504 1.128 . . . . 0.0 109.252 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' TYR . . . . . 0.584 ' CG ' ' N ' ' A' ' 14' ' ' LEU . 31.7 p90 -72.36 -45.53 59.42 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.49 1.119 . . . . 0.0 110.962 -179.956 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.584 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 3.1 mt -40.51 150.18 0.07 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.487 1.117 . . . . 0.0 109.259 -179.97 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 2.7 t70 -172.06 119.11 0.41 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.531 1.144 . . . . 0.0 109.3 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -58.73 106.99 0.46 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.514 1.134 . . . . 0.0 109.986 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER 178.13 -50.13 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.474 1.109 . . . . 0.0 110.317 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.495 ' O ' ' CB ' ' A' ' 22' ' ' PHE . 0.9 OUTLIER -49.87 -56.95 8.5 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 0.0 110.278 -179.991 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . 0.467 ' HB1' ' CG2' ' A' ' 23' ' ' VAL . . . -62.06 -138.95 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.536 1.147 . . . . 0.0 109.317 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.424 ' N ' HG22 ' A' ' 23' ' ' VAL . 0.0 OUTLIER 70.68 -133.78 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.51 1.131 . . . . 0.0 110.271 179.992 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . 0.409 ' H ' ' CG ' ' A' ' 20' ' ' GLN . 7.2 t0 -52.03 -20.14 2.27 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.588 1.18 . . . . 0.0 109.327 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 22' ' ' PHE . . . . . 0.495 ' CB ' ' O ' ' A' ' 18' ' ' ARG . 0.3 OUTLIER -78.59 -23.94 45.72 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.455 1.097 . . . . 0.0 111.034 179.983 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 23' ' ' VAL . . . . . 0.467 ' CG2' ' HB1' ' A' ' 19' ' ' ALA . 94.6 t -55.77 -19.03 5.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.55 1.156 . . . . 0.0 109.311 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . 0.477 ' HA ' ' CB ' ' A' ' 28' ' ' ASN . 1.2 mt-30 -82.21 18.21 1.46 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 110.284 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 25' ' ' TRP . . . . . 0.57 ' CE3' HD12 ' A' ' 26' ' ' LEU . 35.2 t90 -131.83 -46.43 0.95 Allowed 'General case' 0 C--N 1.325 -0.473 0 N-CA-C 107.997 -1.112 . . . . 0.0 107.997 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.57 HD12 ' CE3' ' A' ' 25' ' ' TRP . 1.8 mm? -62.64 -40.28 96.5 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.465 1.103 . . . . 0.0 109.3 180.0 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 27' ' ' MET . . . . . 0.414 ' O ' ' CB ' ' A' ' 28' ' ' ASN . 10.7 mtm -167.48 79.93 0.19 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 110.977 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 28' ' ' ASN . . . . . 0.477 ' CB ' ' HA ' ' A' ' 24' ' ' GLN . 3.5 m-20 162.54 144.54 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.521 1.138 . . . . 0.0 109.301 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 29' ' ' THR . . . . . 0.405 ' C ' ' O ' ' A' ' 28' ' ' ASN . 2.1 p . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.555 1.159 . . . . 0.0 110.352 179.957 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 20.0 t60 . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.618 -0.512 . . . . 0.0 109.618 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 13.2 p -156.74 136.95 12.81 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.479 1.112 . . . . 0.0 109.966 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 14.3 pt20 -124.25 164.49 19.44 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.112 . . . . 0.0 110.337 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 98.56 60.57 0.89 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.52 1.138 . . . . 0.0 111.004 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 68.4 p -39.25 159.08 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 0.77 . . . . 0.0 110.415 -179.97 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 4.0 t80 -78.64 -29.39 45.8 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.51 1.131 . . . . 0.0 111.007 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.477 HG22 ' CE2' ' A' ' 10' ' ' TYR . 4.9 t -41.1 153.4 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.129 . . . . 0.0 110.365 -179.956 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 8' ' ' SER . . . . . 0.575 ' HB3' ' CD1' ' A' ' 10' ' ' TYR . 0.3 OUTLIER 52.7 -171.87 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 0.0 109.984 -179.996 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 9' ' ' ASP . . . . . 0.425 ' O ' ' CB ' ' A' ' 13' ' ' TYR . 0.1 OUTLIER -89.34 27.18 1.48 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 0.0 109.296 -179.988 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 10' ' ' TYR . . . . . 0.575 ' CD1' ' HB3' ' A' ' 8' ' ' SER . 10.8 m-30 -42.18 166.01 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.468 1.105 . . . . 0.0 111.014 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.515 ' CB ' ' O ' ' A' ' 10' ' ' TYR . 1.7 t 85.98 91.18 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.458 1.099 . . . . 0.0 109.993 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.42 ' CB ' ' O ' ' A' ' 11' ' ' SER . 0.1 OUTLIER 82.6 -58.44 0.18 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 109.32 -179.989 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 13' ' ' TYR . . . . . 0.425 ' CB ' ' O ' ' A' ' 9' ' ' ASP . 92.2 t80 -37.73 -39.84 0.38 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 0.0 110.96 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 12.5 mt -41.16 113.46 0.4 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.141 . . . . 0.0 109.309 -179.935 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -143.66 142.79 31.17 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.478 1.111 . . . . 0.0 109.317 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 47.2 t -178.7 81.77 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.475 1.11 . . . . 0.0 109.983 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 1.5 ttp180 -142.16 50.5 1.51 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.456 1.098 . . . . 0.0 110.301 180.0 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -48.34 -57.2 6.36 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.522 1.139 . . . . 0.0 110.314 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 19' ' ' ALA . . . . . 0.653 ' HB1' ' CG2' ' A' ' 23' ' ' VAL . . . -62.16 -137.18 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.51 1.131 . . . . 0.0 109.305 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.487 ' O ' ' CB ' ' A' ' 21' ' ' ASP . 0.9 OUTLIER 59.96 118.54 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.468 1.105 . . . . 0.0 110.294 179.972 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 21' ' ' ASP . . . . . 0.487 ' CB ' ' O ' ' A' ' 20' ' ' GLN . 4.1 t0 80.74 -49.89 0.31 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.449 1.093 . . . . 0.0 109.325 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 22' ' ' PHE . . . . . 0.648 ' O ' HD22 ' A' ' 26' ' ' LEU . 60.3 m-85 -73.87 -20.47 60.41 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.479 1.112 . . . . 0.0 110.982 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 23' ' ' VAL . . . . . 0.653 ' CG2' ' HB1' ' A' ' 19' ' ' ALA . 51.9 t -59.13 -20.28 17.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.119 . . . . 0.0 109.341 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -79.52 11.57 2.99 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.539 1.15 . . . . 0.0 110.347 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 25' ' ' TRP . . . . . 0.635 ' CE3' HD13 ' A' ' 26' ' ' LEU . 38.9 t90 -127.84 -48.95 1.36 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 108.016 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.648 HD22 ' O ' ' A' ' 22' ' ' PHE . 1.4 mm? -70.53 -12.49 61.6 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.443 1.089 . . . . 0.0 109.354 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 27' ' ' MET . . . . . 0.573 ' CE ' HG13 ' A' ' 23' ' ' VAL . 1.7 ptt? -178.71 66.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 111.001 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 12.4 p-10 -61.04 131.64 51.26 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.152 . . . . 0.0 109.305 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 21.6 p . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.561 1.163 . . . . 0.0 110.375 179.937 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 32.4 p-80 . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.579 -0.526 . . . . 0.0 109.579 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 58.08 100.11 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 110.017 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER 63.59 81.77 0.2 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 0.0 110.244 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 166.04 -69.85 0.19 Allowed Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.53 1.144 . . . . 0.0 110.98 179.954 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 8.7 p -40.74 159.37 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.497 0.763 . . . . 0.0 110.387 -179.97 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.469 ' CD1' ' N ' ' A' ' 7' ' ' THR . 6.8 p90 -52.29 -41.83 63.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 110.975 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.469 ' N ' ' CD1' ' A' ' 6' ' ' PHE . 3.6 t -45.48 160.84 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.46 1.1 . . . . 0.0 110.395 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 32.9 t 65.28 141.68 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.125 . . . . 0.0 110.046 -179.934 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 18.1 t0 54.79 20.44 3.04 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.505 1.128 . . . . 0.0 109.265 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 7.9 t80 -151.49 158.85 44.17 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.527 1.142 . . . . 0.0 111.038 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.403 ' O ' ' CB ' ' A' ' 12' ' ' LYS . 0.1 OUTLIER 77.45 83.86 0.08 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.108 . . . . 0.0 110.01 -179.991 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.406 ' C ' ' N ' ' A' ' 14' ' ' LEU . 0.0 OUTLIER 81.08 -59.51 0.26 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.108 . . . . 0.0 109.302 179.986 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 0.8 OUTLIER -42.66 -26.93 0.14 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 0.0 111.018 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.406 ' N ' ' C ' ' A' ' 12' ' ' LYS . 19.4 mt -43.63 133.23 4.64 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.495 1.122 . . . . 0.0 109.312 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 64.0 t0 -132.49 -62.26 0.83 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.52 1.138 . . . . 0.0 109.27 -179.966 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -81.89 134.24 35.38 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.131 . . . . 0.0 109.976 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 11.7 ptt180 -118.05 1.39 11.98 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.128 . . . . 0.0 110.274 -179.959 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 39.4 mtm-85 -65.0 -79.1 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.48 1.113 . . . . 0.0 110.299 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 19' ' ' ALA . . . . . 1.065 ' HB1' ' CG2' ' A' ' 23' ' ' VAL . . . -71.41 133.07 45.66 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.533 1.145 . . . . 0.0 109.295 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.524 ' O ' ' CB ' ' A' ' 21' ' ' ASP . 0.7 OUTLIER 178.02 103.04 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 110.295 -179.991 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 21' ' ' ASP . . . . . 0.524 ' CB ' ' O ' ' A' ' 20' ' ' GLN . 4.4 t70 84.64 -12.85 0.73 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.111 . . . . 0.0 109.288 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 22' ' ' PHE . . . . . 0.66 ' O ' HD22 ' A' ' 26' ' ' LEU . 0.1 OUTLIER -99.52 -30.56 12.08 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.543 1.152 . . . . 0.0 110.974 -179.976 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 23' ' ' VAL . . . . . 1.065 ' CG2' ' HB1' ' A' ' 19' ' ' ALA . 88.4 t -59.94 -17.71 14.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 0.0 109.298 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 19.8 mt-30 -80.27 13.59 2.31 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.499 1.124 . . . . 0.0 110.292 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 25' ' ' TRP . . . . . 0.646 ' CE3' HD13 ' A' ' 26' ' ' LEU . 39.4 t90 -132.39 -49.75 0.92 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.128 . . . . 0.0 108.014 179.963 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.66 HD22 ' O ' ' A' ' 22' ' ' PHE . 1.4 mm? -68.64 -11.72 60.45 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.494 1.121 . . . . 0.0 109.26 -179.955 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 27' ' ' MET . . . . . 0.496 ' CG ' ' O ' ' A' ' 26' ' ' LEU . 5.6 mtm -168.13 29.85 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.548 1.155 . . . . 0.0 111.03 179.955 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 28' ' ' ASN . . . . . 0.408 ' O ' ' C ' ' A' ' 29' ' ' THR . 13.6 t30 40.13 -159.23 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.485 1.115 . . . . 0.0 109.288 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 29' ' ' THR . . . . . 0.408 ' C ' ' O ' ' A' ' 28' ' ' ASN . 1.9 p . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.545 1.153 . . . . 0.0 110.393 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 8.0 p80 . . . . . 0 N--CA 1.454 -0.269 0 N-CA-C 109.582 -0.525 . . . . 0.0 109.582 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -176.43 113.21 0.11 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 109.99 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 5.2 tt0 59.78 154.93 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 110.295 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 129.11 104.88 1.16 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.452 1.095 . . . . 0.0 110.991 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 7.4 p -41.39 159.74 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.486 0.757 . . . . 0.0 110.376 -179.951 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -119.75 58.85 0.88 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.49 1.119 . . . . 0.0 111.012 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 4.0 t -147.79 141.87 26.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.535 1.147 . . . . 0.0 110.39 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 9.7 t 62.94 139.42 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.535 1.147 . . . . 0.0 110.031 -179.955 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 15.2 t0 56.55 19.79 4.44 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.451 1.094 . . . . 0.0 109.299 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 10' ' ' TYR . . . . . 0.546 ' O ' ' CB ' ' A' ' 11' ' ' SER . 18.0 t80 -142.01 178.2 7.69 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.467 1.104 . . . . 0.0 110.955 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.546 ' CB ' ' O ' ' A' ' 10' ' ' TYR . 1.4 t 88.85 -37.51 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.553 1.158 . . . . 0.0 110.004 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.436 ' C ' ' O ' ' A' ' 11' ' ' SER . 0.5 OUTLIER -36.87 -38.44 0.18 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.467 1.105 . . . . 0.0 109.291 179.968 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 60.8 m-85 -76.53 -49.11 17.27 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.473 1.108 . . . . 0.0 111.045 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.438 ' N ' ' O ' ' A' ' 11' ' ' SER . 3.6 mm? -47.33 103.99 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.123 . . . . 0.0 109.323 179.95 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 19.6 t70 -143.14 113.93 7.59 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.431 1.082 . . . . 0.0 109.315 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -155.55 138.04 14.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.148 . . . . 0.0 109.947 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -107.4 -15.4 14.63 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.431 1.082 . . . . 0.0 110.265 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.467 ' O ' ' CB ' ' A' ' 22' ' ' PHE . 0.5 OUTLIER -48.7 -56.78 7.59 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.525 1.14 . . . . 0.0 110.352 179.98 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 19' ' ' ALA . . . . . 0.568 ' HB1' ' CG2' ' A' ' 23' ' ' VAL . . . -62.12 -139.1 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.508 1.13 . . . . 0.0 109.296 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.745 ' N ' HG23 ' A' ' 23' ' ' VAL . 9.8 tp60 71.42 -134.04 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.112 . . . . 0.0 110.295 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 21' ' ' ASP . . . . . 0.412 ' H ' ' CG ' ' A' ' 20' ' ' GLN . 0.7 OUTLIER -51.89 -20.25 2.19 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.45 1.094 . . . . 0.0 109.297 179.993 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 22' ' ' PHE . . . . . 0.493 ' O ' HD22 ' A' ' 26' ' ' LEU . 0.1 OUTLIER -78.33 -24.44 46.55 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.555 1.16 . . . . 0.0 110.99 -179.947 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 23' ' ' VAL . . . . . 0.753 HG13 ' HB2' ' A' ' 28' ' ' ASN . 95.9 t -55.22 -19.3 4.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.52 1.138 . . . . 0.0 109.264 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -78.92 9.94 3.84 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.48 1.113 . . . . 0.0 110.352 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 25' ' ' TRP . . . . . 0.674 ' CE3' HD13 ' A' ' 26' ' ' LEU . 40.4 t90 -123.88 -49.74 1.85 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.52 1.137 . . . . 0.0 108.011 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.679 ' H ' HD22 ' A' ' 26' ' ' LEU . 1.4 mm? -67.55 -10.9 56.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 109.256 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 5.4 mtm 65.56 78.82 0.26 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.123 . . . . 0.0 110.988 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 28' ' ' ASN . . . . . 0.753 ' HB2' HG13 ' A' ' 23' ' ' VAL . 17.1 m-20 -151.04 162.47 40.78 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.137 . . . . 0.0 109.287 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 29' ' ' THR . . . . . 0.73 ' OG1' HG11 ' A' ' 23' ' ' VAL . 2.0 p . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.458 1.099 . . . . 0.0 110.409 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 17.0 t-160 . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.579 -0.526 . . . . 0.0 109.579 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.4 t -81.95 170.22 15.86 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.506 1.129 . . . . 0.0 110.057 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 2.4 mm-40 64.39 141.09 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.475 1.109 . . . . 0.0 110.297 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 4' ' ' GLY . . . . . 0.65 ' O ' HG23 ' A' ' 5' ' ' THR . . . 106.46 140.3 9.81 Favored Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.492 1.12 . . . . 0.0 111.015 -179.975 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.65 HG23 ' O ' ' A' ' 4' ' ' GLY . 5.2 p -159.27 160.21 34.96 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.476 0.751 . . . . 0.0 110.428 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.1 p90 -118.54 20.4 12.99 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.557 1.161 . . . . 0.0 110.999 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.743 HG23 ' O ' ' A' ' 7' ' ' THR . 13.4 t -68.18 63.81 0.09 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 0.0 110.4 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -91.41 82.53 5.39 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.471 1.107 . . . . 0.0 110.022 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 9.3 t70 55.05 19.92 2.99 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.465 1.103 . . . . 0.0 109.309 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 10' ' ' TYR . . . . . 0.496 ' CD1' HD23 ' A' ' 14' ' ' LEU . 18.4 m-85 -101.34 172.89 6.71 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.453 1.096 . . . . 0.0 111.001 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.479 ' CB ' ' O ' ' A' ' 10' ' ' TYR . 1.5 m 83.89 89.14 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.127 . . . . 0.0 110.029 -179.96 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.431 ' CB ' ' O ' ' A' ' 11' ' ' SER . 0.7 OUTLIER 82.29 -53.01 0.22 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 109.285 179.985 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 58.5 m-85 -85.29 49.31 1.72 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 110.952 -179.961 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.496 HD23 ' CD1' ' A' ' 10' ' ' TYR . 1.0 OUTLIER -94.56 140.65 29.56 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.563 1.164 . . . . 0.0 109.305 179.988 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 3.0 p30 -86.56 133.31 33.74 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 0.0 109.315 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 60.4 p -52.96 147.2 9.61 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 0.0 109.955 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 8.0 tmm_? -146.06 -45.86 0.2 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 0.0 110.336 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -53.18 -69.88 0.1 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 1.116 . . . . 0.0 110.322 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -90.54 132.13 35.88 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 0.0 109.33 179.976 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 13.1 tt0 -145.6 14.72 1.41 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.441 1.088 . . . . 0.0 110.316 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 13.6 m-20 -138.59 -41.98 0.49 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.455 1.097 . . . . 0.0 109.32 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 22' ' ' PHE . . . . . 0.648 ' O ' HD22 ' A' ' 26' ' ' LEU . 0.6 OUTLIER -78.61 -23.96 45.62 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 111.015 179.998 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 18.2 t -62.1 -17.63 18.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 109.299 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -79.93 11.48 3.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.52 1.138 . . . . 0.0 110.278 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 25' ' ' TRP . . . . . 0.649 ' CE3' HD13 ' A' ' 26' ' ' LEU . 38.6 t90 -127.75 -49.96 1.37 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.111 . . . . 0.0 108.002 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.649 HD13 ' CE3' ' A' ' 25' ' ' TRP . 1.4 mm? -69.05 -35.8 76.97 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.519 1.137 . . . . 0.0 109.312 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 27' ' ' MET . . . . . 0.492 ' O ' ' CG ' ' A' ' 27' ' ' MET . 0.0 OUTLIER 179.93 83.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.489 1.118 . . . . 0.0 111.004 -179.967 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 8.3 p30 -63.26 162.25 12.41 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.504 1.128 . . . . 0.0 109.306 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 15.3 p . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.501 1.126 . . . . 0.0 110.412 -179.978 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 38.3 p-80 . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.615 -0.513 . . . . 0.0 109.615 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 62.16 91.6 0.06 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 110.033 -179.932 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 2.8 mt-30 -84.08 163.52 19.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.123 . . . . 0.0 110.336 179.956 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 86.81 115.78 1.0 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.525 1.141 . . . . 0.0 110.959 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 61.9 p -38.94 158.91 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.432 0.724 . . . . 0.0 110.391 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -119.19 -40.77 2.79 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.545 1.153 . . . . 0.0 111.018 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 2.8 t -45.81 171.21 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.525 1.141 . . . . 0.0 110.402 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 36.0 t 62.74 178.82 0.14 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.48 1.113 . . . . 0.0 109.964 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 9' ' ' ASP . . . . . 0.427 ' O ' ' CD1' ' A' ' 10' ' ' TYR . 76.1 m-20 -45.51 113.72 0.64 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.107 . . . . 0.0 109.317 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 10' ' ' TYR . . . . . 0.533 ' O ' ' CB ' ' A' ' 11' ' ' SER . 0.9 OUTLIER -162.53 161.07 26.74 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.455 1.097 . . . . 0.0 110.989 -179.975 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.868 ' HA ' HD22 ' A' ' 14' ' ' LEU . 1.0 OUTLIER 88.67 -37.33 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 0.0 110.043 179.99 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.433 ' C ' ' O ' ' A' ' 11' ' ' SER . 0.4 OUTLIER -36.98 -49.49 0.83 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 0.0 109.284 -179.994 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 13' ' ' TYR . . . . . 0.511 ' CD2' ' O ' ' A' ' 13' ' ' TYR . 28.0 p90 -133.53 67.29 1.53 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.56 1.163 . . . . 0.0 110.977 -179.964 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.868 HD22 ' HA ' ' A' ' 11' ' ' SER . 1.4 mp -105.24 111.86 24.76 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 109.279 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -61.4 139.09 58.26 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.443 1.089 . . . . 0.0 109.295 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 24.7 p -84.5 135.38 34.26 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.126 . . . . 0.0 109.985 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -43.75 -56.27 3.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.486 1.116 . . . . 0.0 110.304 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.407 ' O ' ' O ' ' A' ' 19' ' ' ALA . 0.5 OUTLIER -45.83 -56.21 5.66 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 110.289 -179.973 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 19' ' ' ALA . . . . . 0.622 ' HB1' ' CG2' ' A' ' 23' ' ' VAL . . . -62.06 -136.9 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.471 1.107 . . . . 0.0 109.29 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.483 ' O ' ' CB ' ' A' ' 21' ' ' ASP . 1.4 tt0 58.79 116.98 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.553 1.158 . . . . 0.0 110.266 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 21' ' ' ASP . . . . . 0.483 ' CB ' ' O ' ' A' ' 20' ' ' GLN . 1.5 t0 80.29 -50.44 0.34 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.527 1.142 . . . . 0.0 109.294 179.97 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 22' ' ' PHE . . . . . 0.581 ' CD2' HD21 ' A' ' 26' ' ' LEU . 0.1 OUTLIER -72.32 -19.38 61.66 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.517 1.135 . . . . 0.0 111.001 -179.999 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 23' ' ' VAL . . . . . 0.622 ' CG2' ' HB1' ' A' ' 19' ' ' ALA . 42.3 t -59.87 -20.05 18.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 0.0 109.325 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 5.0 mt-30 -80.58 13.54 2.48 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 0.0 110.298 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 25' ' ' TRP . . . . . 0.614 ' CZ3' HD11 ' A' ' 26' ' ' LEU . 45.4 t90 -131.52 -48.27 0.98 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.504 1.127 . . . . 0.0 107.976 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.614 HD11 ' CZ3' ' A' ' 25' ' ' TRP . 1.6 mm? -71.86 -28.24 63.41 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.455 1.097 . . . . 0.0 109.283 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 27' ' ' MET . . . . . 0.479 ' O ' ' CG ' ' A' ' 27' ' ' MET . 2.1 ptt? 179.86 83.29 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 0.0 110.966 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 28' ' ' ASN . . . . . 0.416 ' O ' ' C ' ' A' ' 29' ' ' THR . 48.9 t-20 -66.35 -58.85 4.43 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.518 1.136 . . . . 0.0 109.332 179.96 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 29' ' ' THR . . . . . 0.416 ' C ' ' O ' ' A' ' 28' ' ' ASN . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.503 1.127 . . . . 0.0 110.371 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 42.9 m-70 . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.617 -0.512 . . . . 0.0 109.617 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.2 t -69.52 -58.69 3.64 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 0.0 109.967 -179.972 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 2.0 tt0 -158.62 112.16 2.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.578 1.174 . . . . 0.0 110.328 179.958 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 140.19 62.07 0.04 OUTLIER Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.568 1.167 . . . . 0.0 110.961 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.549 ' O ' ' CE1' ' A' ' 10' ' ' TYR . 63.2 p -39.22 159.02 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.438 0.728 . . . . 0.0 110.415 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 4.1 t80 -88.01 -50.13 6.61 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 110.949 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 3.0 t -45.44 159.94 0.05 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.49 1.119 . . . . 0.0 110.354 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER 65.85 169.98 0.22 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.439 1.087 . . . . 0.0 110.005 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 9' ' ' ASP . . . . . 0.574 ' O ' ' CD2' ' A' ' 10' ' ' TYR . 1.1 m-20 -41.5 112.32 0.3 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.555 1.159 . . . . 0.0 109.337 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 10' ' ' TYR . . . . . 0.574 ' CD2' ' O ' ' A' ' 9' ' ' ASP . 4.0 m-85 -164.02 107.04 0.94 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.492 1.12 . . . . 0.0 110.989 -179.921 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.538 ' CB ' ' O ' ' A' ' 10' ' ' TYR . 1.2 m 155.84 -54.97 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.528 1.143 . . . . 0.0 109.982 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.44 ' C ' ' O ' ' A' ' 11' ' ' SER . 0.3 OUTLIER -36.91 -56.65 0.86 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.465 1.103 . . . . 0.0 109.272 179.99 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 13' ' ' TYR . . . . . 0.512 ' CD2' ' O ' ' A' ' 13' ' ' TYR . 40.3 p90 -120.3 54.18 1.06 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.483 1.114 . . . . 0.0 111.022 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.477 HD12 ' HA ' ' A' ' 14' ' ' LEU . 6.2 tp -68.98 133.98 48.88 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.502 1.126 . . . . 0.0 109.337 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -53.66 160.78 1.23 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.435 1.085 . . . . 0.0 109.292 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 53.0 m 62.76 119.43 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 109.988 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 1.1 ttt85 -144.43 -56.3 0.35 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.549 1.155 . . . . 0.0 110.297 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.499 ' O ' ' CB ' ' A' ' 22' ' ' PHE . 0.0 OUTLIER -44.12 -58.05 3.06 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.144 . . . . 0.0 110.282 -180.0 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 19' ' ' ALA . . . . . 0.558 ' HB1' ' CG2' ' A' ' 23' ' ' VAL . . . -62.12 -138.88 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.535 1.147 . . . . 0.0 109.318 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.75 ' N ' HG23 ' A' ' 23' ' ' VAL . 7.2 tt0 70.66 -133.91 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.465 1.103 . . . . 0.0 110.295 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 21' ' ' ASP . . . . . 0.406 ' H ' ' CG ' ' A' ' 20' ' ' GLN . 0.5 OUTLIER -52.01 -20.17 2.26 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.526 1.141 . . . . 0.0 109.307 -179.963 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 22' ' ' PHE . . . . . 0.546 ' O ' HD22 ' A' ' 26' ' ' LEU . 0.1 OUTLIER -78.49 -23.98 46.12 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.501 1.126 . . . . 0.0 111.022 179.971 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 23' ' ' VAL . . . . . 0.75 HG23 ' N ' ' A' ' 20' ' ' GLN . 95.9 t -55.82 -18.88 5.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.473 1.108 . . . . 0.0 109.299 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 13.6 mt-30 -79.78 11.54 3.17 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.493 1.121 . . . . 0.0 110.276 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 25' ' ' TRP . . . . . 0.645 ' CE3' HD13 ' A' ' 26' ' ' LEU . 39.4 t90 -128.25 -49.24 1.31 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.489 1.118 . . . . 0.0 107.994 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.653 ' H ' HD22 ' A' ' 26' ' ' LEU . 1.4 mm? -69.44 -17.96 63.69 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.459 1.099 . . . . 0.0 109.228 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 27' ' ' MET . . . . . 0.422 ' CG ' ' O ' ' A' ' 26' ' ' LEU . 8.5 mtm -167.87 58.44 0.07 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.493 1.121 . . . . 0.0 111.008 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 28' ' ' ASN . . . . . 0.423 ' O ' ' C ' ' A' ' 29' ' ' THR . 6.0 t-20 -40.77 157.66 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.533 1.146 . . . . 0.0 109.269 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 29' ' ' THR . . . . . 0.423 ' C ' ' O ' ' A' ' 28' ' ' ASN . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.529 1.143 . . . . 0.0 110.403 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 1.8 t-160 . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.564 -0.532 . . . . 0.0 109.564 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 75.5 -57.71 0.58 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 0.0 109.99 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 1.4 mt-30 -99.34 150.74 21.83 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.453 1.096 . . . . 0.0 110.326 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -78.45 74.92 2.02 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.514 1.134 . . . . 0.0 110.954 -179.94 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 2.1 p -41.39 159.84 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 0.788 . . . . 0.0 110.433 179.968 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.416 ' CD1' ' N ' ' A' ' 7' ' ' THR . 3.3 p90 -46.01 -44.29 15.01 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.483 1.114 . . . . 0.0 110.978 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.416 ' N ' ' CD1' ' A' ' 6' ' ' PHE . 4.8 t -44.6 154.36 0.13 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.537 1.148 . . . . 0.0 110.425 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 57.2 p 40.97 61.59 1.68 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.541 1.151 . . . . 0.0 110.028 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 1.9 t0 176.22 -52.74 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.464 1.102 . . . . 0.0 109.319 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 10' ' ' TYR . . . . . 0.44 ' O ' ' CB ' ' A' ' 11' ' ' SER . 5.9 p90 -54.5 -175.07 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 111.008 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.44 ' CB ' ' O ' ' A' ' 10' ' ' TYR . 1.6 m 81.18 87.87 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 110.0 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 76.97 15.87 1.85 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.473 1.108 . . . . 0.0 109.286 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 0.6 OUTLIER -153.43 41.05 0.53 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.111 . . . . 0.0 110.995 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 27.9 mt -105.83 80.65 1.56 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.124 . . . . 0.0 109.292 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -57.76 134.02 55.89 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.521 1.138 . . . . 0.0 109.336 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 46.9 t -142.78 70.42 1.32 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.128 . . . . 0.0 109.997 -179.958 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 41.04 36.61 0.46 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 110.307 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -47.09 -56.02 7.3 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.137 . . . . 0.0 110.308 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 19' ' ' ALA . . . . . 0.457 ' HB1' ' CG2' ' A' ' 23' ' ' VAL . . . -62.3 -133.86 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.49 1.119 . . . . 0.0 109.271 -179.96 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.404 ' CB ' ' O ' ' A' ' 19' ' ' ALA . 7.9 tm0? 79.23 10.9 1.47 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.493 1.121 . . . . 0.0 110.264 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -135.6 -44.5 0.68 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.288 -179.97 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 22' ' ' PHE . . . . . 0.504 ' O ' ' CD2' ' A' ' 26' ' ' LEU . 5.4 m-85 -104.75 -12.39 16.35 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 0.0 111.027 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 23' ' ' VAL . . . . . 0.476 HG13 ' CB ' ' A' ' 28' ' ' ASN . 54.1 t -97.19 -17.91 6.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.55 1.156 . . . . 0.0 109.274 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 2.7 mt-30 -74.88 4.7 6.04 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.529 1.143 . . . . 0.0 110.3 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 25' ' ' TRP . . . . . 0.615 ' CE3' HD13 ' A' ' 26' ' ' LEU . 37.5 t90 -110.83 -52.8 2.76 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.49 1.119 . . . . 0.0 108.005 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.615 HD13 ' CE3' ' A' ' 25' ' ' TRP . 1.6 mm? -66.06 -11.46 48.7 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.472 1.108 . . . . 0.0 109.289 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 28.7 mmt 60.49 74.47 0.44 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 0.0 110.981 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 28' ' ' ASN . . . . . 0.476 ' CB ' HG13 ' A' ' 23' ' ' VAL . 2.4 t30 -120.01 -42.34 2.6 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.453 1.096 . . . . 0.0 109.299 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 29' ' ' THR . . . . . 0.409 ' C ' ' O ' ' A' ' 28' ' ' ASN . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.474 1.109 . . . . 0.0 110.386 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.559 -0.534 . . . . 0.0 109.559 . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -103.69 -57.41 2.04 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.482 1.114 . . . . 0.0 109.98 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 179.32 74.28 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 110.288 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 4' ' ' GLY . . . . . 0.4 ' O ' ' O ' ' A' ' 5' ' ' THR . . . -174.86 59.38 0.12 Allowed Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.511 1.132 . . . . 0.0 111.001 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.4 ' O ' ' O ' ' A' ' 4' ' ' GLY . 63.0 p -39.25 159.05 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 0.772 . . . . 0.0 110.37 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.591 ' O ' ' CD1' ' A' ' 10' ' ' TYR . 22.0 p90 -102.18 -41.15 6.49 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.508 1.13 . . . . 0.0 110.987 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.46 ' N ' ' CD1' ' A' ' 6' ' ' PHE . 3.0 t -45.59 155.6 0.15 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.55 1.156 . . . . 0.0 110.372 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 44.4 t 62.41 145.22 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.434 1.084 . . . . 0.0 109.966 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -41.75 112.08 0.29 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 109.266 179.952 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 10' ' ' TYR . . . . . 0.591 ' CD1' ' O ' ' A' ' 6' ' ' PHE . 3.7 p90 -142.28 178.96 7.21 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.115 . . . . 0.0 110.996 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.5 ' O ' ' CB ' ' A' ' 12' ' ' LYS . 0.3 OUTLIER 74.02 75.74 0.12 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.14 . . . . 0.0 110.049 -179.975 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.5 ' CB ' ' O ' ' A' ' 11' ' ' SER . 0.0 OUTLIER 163.55 -40.75 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.499 1.125 . . . . 0.0 109.297 -179.977 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 8.9 t80 -83.68 -38.37 21.56 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.5 1.125 . . . . 0.0 111.02 -179.96 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.656 ' H ' HD13 ' A' ' 14' ' ' LEU . 0.0 OUTLIER -92.94 -176.03 4.07 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.542 1.151 . . . . 0.0 109.334 179.953 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 15' ' ' ASP . . . . . 0.411 ' C ' ' O ' ' A' ' 14' ' ' LEU . 1.2 t70 -39.56 157.81 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.493 1.121 . . . . 0.0 109.312 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 87.8 p -155.73 64.55 0.59 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.494 1.121 . . . . 0.0 110.021 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 39.9 mtt-85 -96.02 -41.64 8.65 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.545 1.153 . . . . 0.0 110.278 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -49.23 -59.6 3.54 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.471 1.107 . . . . 0.0 110.266 -179.96 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 19' ' ' ALA . . . . . 0.739 ' HB1' HG22 ' A' ' 23' ' ' VAL . . . -62.01 -136.93 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.533 1.145 . . . . 0.0 109.334 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.474 ' O ' ' CB ' ' A' ' 21' ' ' ASP . 0.0 OUTLIER 57.57 115.47 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.513 1.133 . . . . 0.0 110.339 -179.988 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 21' ' ' ASP . . . . . 0.474 ' CB ' ' O ' ' A' ' 20' ' ' GLN . 0.8 OUTLIER 79.95 -50.84 0.37 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.519 1.137 . . . . 0.0 109.308 -179.984 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 22' ' ' PHE . . . . . 0.623 ' O ' HD22 ' A' ' 26' ' ' LEU . 0.4 OUTLIER -70.35 -23.04 62.73 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 0.0 111.049 179.95 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 23' ' ' VAL . . . . . 0.739 HG22 ' HB1' ' A' ' 19' ' ' ALA . 4.1 t -57.85 -20.56 14.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 109.322 -179.972 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 25.1 mt-30 -79.68 10.43 4.03 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.522 1.139 . . . . 0.0 110.287 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 25' ' ' TRP . . . . . 0.668 ' CE3' HD13 ' A' ' 26' ' ' LEU . 44.0 t90 -121.45 -47.2 2.24 Favored 'General case' 0 C--N 1.325 -0.463 0 N-CA-C 107.98 -1.118 . . . . 0.0 107.98 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.669 HD22 ' H ' ' A' ' 26' ' ' LEU . 1.4 mm? -67.89 -46.05 72.72 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.539 1.149 . . . . 0.0 109.28 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 2.8 ptt? 173.05 89.29 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.525 1.141 . . . . 0.0 110.958 179.983 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 28' ' ' ASN . . . . . 0.727 ' HB2' HG12 ' A' ' 23' ' ' VAL . 3.3 t-20 -180.0 156.11 0.63 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 109.317 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 44.0 p . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.469 1.105 . . . . 0.0 110.4 179.979 . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 4.5 p-80 . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 109.607 -0.516 . . . . 0.0 109.607 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -50.09 145.24 6.02 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.47 1.106 . . . . 0.0 110.007 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 14.7 pt20 -90.19 116.19 27.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.55 1.156 . . . . 0.0 110.304 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 139.19 70.55 0.04 OUTLIER Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.519 1.137 . . . . 0.0 111.01 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 10.9 p -41.65 160.47 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 0.764 . . . . 0.0 110.372 -179.95 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 43.6 t80 -72.79 -65.37 0.8 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.544 1.152 . . . . 0.0 111.035 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 3.1 t -45.18 130.21 7.88 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.512 1.133 . . . . 0.0 110.456 179.944 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 179.66 92.93 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.473 1.108 . . . . 0.0 110.018 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 3.6 t70 53.43 21.05 2.24 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 0.0 109.3 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 10' ' ' TYR . . . . . 0.532 ' O ' ' CB ' ' A' ' 11' ' ' SER . 1.0 OUTLIER -76.19 177.19 7.38 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.432 1.082 . . . . 0.0 111.02 179.972 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.532 ' CB ' ' O ' ' A' ' 10' ' ' TYR . 0.5 OUTLIER 88.83 -37.44 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.547 1.154 . . . . 0.0 109.99 -180.0 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.441 ' C ' ' O ' ' A' ' 11' ' ' SER . 6.6 mttt -36.94 -54.45 0.94 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 109.318 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 38.7 m-85 -68.28 -62.27 1.47 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.474 1.109 . . . . 0.0 111.039 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.815 HD13 ' HG2' ' A' ' 17' ' ' ARG . 0.1 OUTLIER -98.13 118.72 35.37 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.11 . . . . 0.0 109.318 179.969 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 4.8 p-10 -107.53 86.35 2.29 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.128 . . . . 0.0 109.298 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 12.8 m 39.66 74.08 0.1 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.551 1.157 . . . . 0.0 110.018 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 17' ' ' ARG . . . . . 0.815 ' HG2' HD13 ' A' ' 14' ' ' LEU . 1.5 ptm180 -95.01 -19.27 20.33 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.542 1.151 . . . . 0.0 110.318 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 3.2 mtp180 -57.48 -73.73 0.07 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.53 1.144 . . . . 0.0 110.31 179.955 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 19' ' ' ALA . . . . . 0.409 ' HB1' HG23 ' A' ' 23' ' ' VAL . . . -87.78 132.19 34.24 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 0.0 109.326 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 13.8 tt0 -144.99 14.41 1.5 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.139 . . . . 0.0 110.302 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -138.16 -41.82 0.52 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 0.0 109.294 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 22' ' ' PHE . . . . . 0.635 ' O ' HD22 ' A' ' 26' ' ' LEU . 0.5 OUTLIER -78.64 -24.65 45.14 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.12 . . . . 0.0 110.961 -179.97 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 23' ' ' VAL . . . . . 0.409 HG23 ' HB1' ' A' ' 19' ' ' ALA . 20.8 t -61.61 -17.59 17.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.524 1.14 . . . . 0.0 109.296 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 2.6 mt-30 -79.87 11.58 3.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 110.321 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 25' ' ' TRP . . . . . 0.65 ' CE3' HD13 ' A' ' 26' ' ' LEU . 38.5 t90 -128.7 -49.94 1.25 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.515 1.135 . . . . 0.0 107.999 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.65 HD13 ' CE3' ' A' ' 25' ' ' TRP . 1.4 mm? -69.19 -24.88 64.1 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.526 1.141 . . . . 0.0 109.258 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 27' ' ' MET . . . . . 0.403 ' CG ' ' O ' ' A' ' 26' ' ' LEU . 8.1 mtm -167.5 72.34 0.11 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 111.008 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 36.5 t30 -68.45 -54.39 17.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 109.282 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 19.7 p . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 110.4 -179.971 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 109.61 -0.515 . . . . 0.0 109.61 . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 56.8 m -54.82 123.76 14.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.535 1.147 . . . . 0.0 110.04 179.973 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 16.8 mt-30 -114.59 69.36 0.71 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 110.286 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -72.51 -125.91 0.08 OUTLIER Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.487 1.117 . . . . 0.0 111.018 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 12.6 p -40.96 159.25 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.459 0.741 . . . . 0.0 110.425 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 38.8 m-85 -67.24 -64.32 0.88 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.121 . . . . 0.0 111.05 179.966 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.511 ' O ' HG23 ' A' ' 7' ' ' THR . 4.4 t -42.23 108.67 0.1 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.462 1.101 . . . . 0.0 110.406 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 8' ' ' SER . . . . . 0.44 ' O ' ' N ' ' A' ' 10' ' ' TYR . 7.5 t -178.89 137.15 0.14 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 109.952 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 9' ' ' ASP . . . . . 0.414 ' CG ' ' N ' ' A' ' 10' ' ' TYR . 2.9 t0 60.58 -84.84 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.438 1.086 . . . . 0.0 109.282 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 10' ' ' TYR . . . . . 0.587 ' CD1' ' C ' ' A' ' 10' ' ' TYR . 0.6 OUTLIER -40.68 138.55 0.96 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.108 . . . . 0.0 111.032 -179.997 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.548 ' CB ' ' O ' ' A' ' 10' ' ' TYR . 1.4 m 155.92 92.27 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.46 1.1 . . . . 0.0 109.988 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 72.58 -59.84 0.55 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.109 . . . . 0.0 109.277 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 6.7 m-85 -39.22 -33.28 0.13 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.545 1.153 . . . . 0.0 111.032 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 4.4 mt -40.65 152.14 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 109.305 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 4.4 t0 -111.44 92.96 4.24 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.535 1.147 . . . . 0.0 109.311 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 59.3 m -58.49 177.82 0.12 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.121 . . . . 0.0 110.015 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 64.8 mtt180 -156.74 55.69 0.54 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 0.0 110.326 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.407 ' O ' ' O ' ' A' ' 19' ' ' ALA . 2.3 mtp85 -51.45 -61.91 1.95 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.417 1.073 . . . . 0.0 110.311 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 19' ' ' ALA . . . . . 0.512 ' CB ' ' CG2' ' A' ' 23' ' ' VAL . . . -62.01 -138.62 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.477 1.111 . . . . 0.0 109.277 179.963 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.423 ' O ' ' O ' ' A' ' 19' ' ' ALA . 0.3 OUTLIER 58.77 118.46 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.128 . . . . 0.0 110.289 -179.995 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 4.5 t0 54.46 17.57 1.65 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 109.293 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 22' ' ' PHE . . . . . 0.418 ' O ' HD22 ' A' ' 26' ' ' LEU . 5.1 m-85 -136.1 -45.65 0.64 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.481 1.113 . . . . 0.0 111.021 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 23' ' ' VAL . . . . . 0.512 ' CG2' ' CB ' ' A' ' 19' ' ' ALA . 3.8 t -72.65 -17.18 18.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.478 1.111 . . . . 0.0 109.304 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 24' ' ' GLN . . . . . 0.4 ' HA ' ' C ' ' A' ' 28' ' ' ASN . 1.5 tt0 -80.29 17.92 0.97 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 110.323 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 25' ' ' TRP . . . . . 0.579 ' CZ3' HD11 ' A' ' 26' ' ' LEU . 43.0 t90 -132.4 -49.95 0.92 Allowed 'General case' 0 C--N 1.325 -0.473 0 N-CA-C 108.007 -1.108 . . . . 0.0 108.007 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.579 HD11 ' CZ3' ' A' ' 25' ' ' TRP . 1.6 mm? -68.37 -9.4 47.88 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.478 1.111 . . . . 0.0 109.358 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 27' ' ' MET . . . . . 0.433 ' O ' ' C ' ' A' ' 28' ' ' ASN . 10.0 ptp -174.15 32.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.509 1.13 . . . . 0.0 110.981 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 28' ' ' ASN . . . . . 0.433 ' C ' ' O ' ' A' ' 27' ' ' MET . 12.5 t30 37.92 -155.85 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.501 1.126 . . . . 0.0 109.258 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 29' ' ' THR . . . . . 0.405 ' C ' ' O ' ' A' ' 28' ' ' ASN . 2.0 p . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.454 1.096 . . . . 0.0 110.402 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 1.9 t60 . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.59 -0.522 . . . . 0.0 109.59 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 44.62 90.69 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.141 . . . . 0.0 109.995 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 2.0 tt0 -173.48 123.93 0.38 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.118 . . . . 0.0 110.314 -179.997 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 4' ' ' GLY . . . . . 0.459 ' O ' ' O ' ' A' ' 5' ' ' THR . . . 121.06 72.75 0.31 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.515 1.134 . . . . 0.0 110.997 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.459 ' O ' ' O ' ' A' ' 4' ' ' GLY . 26.5 p 52.9 166.36 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.436 0.727 . . . . 0.0 110.365 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 11.3 m-85 -104.55 -42.91 5.3 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 110.984 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 2.9 t -46.15 172.02 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.122 . . . . 0.0 110.422 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 8' ' ' SER . . . . . 0.447 ' O ' ' N ' ' A' ' 10' ' ' TYR . 37.5 t 65.88 -179.61 0.2 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 0.0 109.964 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 1.4 t70 60.34 -84.33 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.483 1.114 . . . . 0.0 109.291 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 10' ' ' TYR . . . . . 0.644 ' CD1' ' N ' ' A' ' 11' ' ' SER . 1.4 p90 -63.27 -39.77 95.51 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.522 1.139 . . . . 0.0 110.986 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.644 ' N ' ' CD1' ' A' ' 10' ' ' TYR . 0.4 OUTLIER -35.86 -50.56 0.66 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 110.041 179.993 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.439 ' C ' ' O ' ' A' ' 11' ' ' SER . 8.0 mttt -36.86 -52.34 0.92 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 1.132 . . . . 0.0 109.293 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 13' ' ' TYR . . . . . 0.405 ' N ' ' O ' ' A' ' 10' ' ' TYR . 64.4 m-85 -77.56 -47.93 18.23 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.517 1.136 . . . . 0.0 110.958 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 1.4 mt 57.84 71.29 0.59 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.442 1.088 . . . . 0.0 109.341 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 9.3 t0 -178.69 -53.91 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.13 . . . . 0.0 109.314 -179.962 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 3.7 m 56.84 102.52 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.51 1.131 . . . . 0.0 110.029 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -167.08 -55.5 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.535 1.147 . . . . 0.0 110.35 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.501 ' O ' ' CB ' ' A' ' 22' ' ' PHE . 12.0 mmt85 -51.03 -57.13 9.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.537 1.148 . . . . 0.0 110.308 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 19' ' ' ALA . . . . . 0.553 ' HB1' ' CG2' ' A' ' 23' ' ' VAL . . . -62.11 -138.83 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.477 1.11 . . . . 0.0 109.284 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.741 ' N ' HG23 ' A' ' 23' ' ' VAL . 1.4 tp60 70.61 -133.89 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.434 1.084 . . . . 0.0 110.257 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 21' ' ' ASP . . . . . 0.407 ' H ' ' CG ' ' A' ' 20' ' ' GLN . 1.3 m-20 -51.89 -20.27 2.2 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.473 1.108 . . . . 0.0 109.315 179.986 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 22' ' ' PHE . . . . . 0.566 ' O ' HD22 ' A' ' 26' ' ' LEU . 0.1 OUTLIER -78.38 -24.32 46.39 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 0.0 110.973 -179.995 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 23' ' ' VAL . . . . . 0.741 HG23 ' N ' ' A' ' 20' ' ' GLN . 98.8 t -55.44 -19.15 5.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 109.318 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -79.74 11.27 3.3 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.119 . . . . 0.0 110.371 179.96 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 25' ' ' TRP . . . . . 0.67 ' CE3' HD13 ' A' ' 26' ' ' LEU . 40.9 t90 -127.61 -49.31 1.39 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.476 1.11 . . . . 0.0 108.026 179.961 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.67 HD13 ' CE3' ' A' ' 25' ' ' TRP . 1.4 mm? -67.99 -14.64 63.12 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.13 . . . . 0.0 109.26 -179.961 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 1.3 mtm 72.25 83.76 0.13 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.474 1.109 . . . . 0.0 111.006 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 28' ' ' ASN . . . . . 0.518 ' CG ' HG11 ' A' ' 23' ' ' VAL . 4.2 t-20 -40.94 -48.04 3.09 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.447 1.092 . . . . 0.0 109.324 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 25.4 p . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.527 1.142 . . . . 0.0 110.375 179.951 . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 3.0 m-70 . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.588 -0.523 . . . . 0.0 109.588 . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -179.85 171.77 1.13 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.498 1.124 . . . . 0.0 110.0 179.952 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER 66.1 122.65 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 110.283 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 4' ' ' GLY . . . . . 0.477 ' O ' ' OG1' ' A' ' 5' ' ' THR . . . -122.74 -67.02 0.22 Allowed Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.452 1.095 . . . . 0.0 110.975 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.477 ' OG1' ' O ' ' A' ' 4' ' ' GLY . 31.1 p 52.47 166.76 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.504 0.767 . . . . 0.0 110.396 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.578 ' O ' ' CD2' ' A' ' 10' ' ' TYR . 8.3 t80 -92.16 -40.18 11.16 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.521 1.138 . . . . 0.0 111.003 179.961 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.445 ' O ' ' N ' ' A' ' 9' ' ' ASP . 2.9 t -47.15 174.24 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.475 1.109 . . . . 0.0 110.389 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 8' ' ' SER . . . . . 0.4 ' C ' ' O ' ' A' ' 7' ' ' THR . 0.4 OUTLIER -39.3 97.35 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.538 1.149 . . . . 0.0 109.982 179.997 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 9' ' ' ASP . . . . . 0.445 ' N ' ' O ' ' A' ' 7' ' ' THR . 17.6 t0 -171.65 -45.44 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 0.0 109.298 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 10' ' ' TYR . . . . . 0.578 ' CD2' ' O ' ' A' ' 6' ' ' PHE . 0.2 OUTLIER -45.74 172.18 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.515 1.134 . . . . 0.0 110.941 -179.93 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.539 ' CB ' ' O ' ' A' ' 10' ' ' TYR . 0.5 OUTLIER 155.85 -59.03 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.524 1.14 . . . . 0.0 109.962 179.979 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.443 ' C ' ' O ' ' A' ' 11' ' ' SER . 0.7 OUTLIER -36.92 -56.94 0.85 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.47 1.106 . . . . 0.0 109.326 179.979 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 72.8 m-85 -65.34 -57.5 8.24 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.561 1.163 . . . . 0.0 110.993 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 4.5 mm? -44.9 122.55 3.3 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.487 1.117 . . . . 0.0 109.296 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 2.9 t0 -158.55 167.71 28.88 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.476 1.11 . . . . 0.0 109.289 179.965 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 30.5 t -39.69 134.65 1.32 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 0.0 109.971 -179.965 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -178.52 -54.46 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.513 1.133 . . . . 0.0 110.322 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.501 ' O ' ' CB ' ' A' ' 22' ' ' PHE . 0.4 OUTLIER -42.2 -55.84 3.13 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.524 1.14 . . . . 0.0 110.331 -180.0 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 19' ' ' ALA . . . . . 0.564 ' HB1' ' CG2' ' A' ' 23' ' ' VAL . . . -62.06 -138.95 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.572 1.17 . . . . 0.0 109.307 179.963 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.756 ' N ' HG23 ' A' ' 23' ' ' VAL . 8.7 tp60 70.64 -133.85 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.534 1.146 . . . . 0.0 110.314 -179.951 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 21' ' ' ASP . . . . . 0.406 ' H ' ' CG ' ' A' ' 20' ' ' GLN . 50.7 t0 -51.91 -20.28 2.22 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.46 1.1 . . . . 0.0 109.338 179.965 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 22' ' ' PHE . . . . . 0.64 ' O ' HD22 ' A' ' 26' ' ' LEU . 0.1 OUTLIER -78.49 -24.11 46.06 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.121 . . . . 0.0 110.996 -179.999 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 23' ' ' VAL . . . . . 0.756 HG23 ' N ' ' A' ' 20' ' ' GLN . 95.1 t -55.6 -18.99 5.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 109.31 179.951 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -80.53 12.57 2.97 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.542 1.151 . . . . 0.0 110.277 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 25' ' ' TRP . . . . . 0.646 ' CE3' HD13 ' A' ' 26' ' ' LEU . 39.8 t90 -133.41 -48.54 0.84 Allowed 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 108.021 -1.103 . . . . 0.0 108.021 179.96 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.646 HD13 ' CE3' ' A' ' 25' ' ' TRP . 1.4 mm? -70.52 -28.16 64.73 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 0.0 109.373 179.934 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 10.4 mtm -167.48 72.9 0.12 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 111.007 179.965 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 51.6 p-10 -77.21 161.19 28.37 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.443 1.089 . . . . 0.0 109.282 -179.958 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 25.3 p . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.484 1.115 . . . . 0.0 110.389 -179.977 . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 6.7 t-80 . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 109.603 -0.517 . . . . 0.0 109.603 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -106.54 155.25 19.8 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.547 1.154 . . . . 0.0 109.979 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 3.8 mt-30 55.78 170.53 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 110.276 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -95.15 60.35 1.62 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.516 1.135 . . . . 0.0 110.96 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 74.9 p -39.26 159.04 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.517 0.775 . . . . 0.0 110.379 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.401 ' CD1' ' N ' ' A' ' 6' ' ' PHE . 0.6 OUTLIER -118.92 46.65 1.82 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.551 1.157 . . . . 0.0 111.021 179.965 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 4.0 t -147.77 -179.09 6.64 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 0.0 110.411 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 10.8 t 60.12 174.34 0.09 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.149 . . . . 0.0 109.982 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 11.0 m-20 -42.36 105.69 0.05 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.116 . . . . 0.0 109.323 180.0 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 11.2 p90 -139.69 -168.52 2.51 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 0.0 110.994 -179.978 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.417 ' O ' ' HB3' ' A' ' 12' ' ' LYS . 24.1 p 62.55 60.48 1.35 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.53 1.144 . . . . 0.0 109.975 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.417 ' HB3' ' O ' ' A' ' 11' ' ' SER . 0.0 OUTLIER 170.47 -46.61 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.115 . . . . 0.0 109.307 -179.983 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 3.6 m-85 -106.22 61.85 0.65 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 111.001 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 59.8 mt -114.17 174.91 5.71 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.506 1.128 . . . . 0.0 109.288 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 6.1 m-20 -51.7 -55.81 17.38 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.471 1.107 . . . . 0.0 109.295 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 1.1 m 53.2 102.2 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.496 1.122 . . . . 0.0 109.969 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -45.39 -49.59 13.03 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.466 1.103 . . . . 0.0 110.297 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.444 ' O ' ' CB ' ' A' ' 22' ' ' PHE . 0.0 OUTLIER -45.97 -59.42 2.85 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 1.12 . . . . 0.0 110.292 179.989 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 19' ' ' ALA . . . . . 0.562 ' HB1' ' CG2' ' A' ' 23' ' ' VAL . . . -62.21 -138.75 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 109.261 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.747 ' N ' HG23 ' A' ' 23' ' ' VAL . 2.1 tp60 71.38 -134.01 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.54 1.15 . . . . 0.0 110.31 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 78.9 m-20 -51.96 -20.19 2.22 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.517 1.136 . . . . 0.0 109.344 179.966 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 22' ' ' PHE . . . . . 0.444 ' CB ' ' O ' ' A' ' 18' ' ' ARG . 0.1 OUTLIER -78.32 -23.99 46.82 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.497 1.123 . . . . 0.0 110.989 179.994 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 23' ' ' VAL . . . . . 0.747 HG23 ' N ' ' A' ' 20' ' ' GLN . 99.3 t -55.73 -18.84 5.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.491 1.119 . . . . 0.0 109.331 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 1.6 mt-30 -79.42 11.16 3.15 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.545 1.153 . . . . 0.0 110.293 179.967 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 25' ' ' TRP . . . . . 0.612 ' CZ3' HD11 ' A' ' 26' ' ' LEU . 43.0 t90 -130.44 -49.77 1.08 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.548 1.155 . . . . 0.0 107.974 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.612 HD11 ' CZ3' ' A' ' 25' ' ' TRP . 1.5 mm? -71.86 -28.25 63.42 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 0.0 109.301 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 26.0 mmt -150.74 53.94 0.88 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.131 . . . . 0.0 111.01 179.983 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 36.4 t-20 -58.65 -60.51 3.71 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.46 1.1 . . . . 0.0 109.274 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 22.7 p . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.438 1.086 . . . . 0.0 110.372 -179.97 . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 7.3 m170 . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.602 -0.518 . . . . 0.0 109.602 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -136.26 118.34 15.41 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.454 1.096 . . . . 0.0 109.98 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 7.3 mt-30 -126.32 74.13 1.43 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.454 1.096 . . . . 0.0 110.311 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 142.99 126.59 2.06 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.536 1.148 . . . . 0.0 111.004 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.588 ' OG1' ' CE1' ' A' ' 10' ' ' TYR . 68.9 p -39.2 159.12 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.532 0.784 . . . . 0.0 110.402 -179.963 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.595 ' CD2' ' O ' ' A' ' 6' ' ' PHE . 5.7 p90 -117.29 37.63 3.81 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 110.98 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 4.1 t -147.63 160.33 42.79 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 110.358 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 23.8 t 65.2 170.02 0.2 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 0.0 110.0 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 2.6 p30 -40.67 115.81 0.62 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 109.31 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 10' ' ' TYR . . . . . 0.588 ' CE1' ' OG1' ' A' ' 5' ' ' THR . 0.2 OUTLIER -152.01 158.24 42.81 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.534 1.146 . . . . 0.0 111.034 179.966 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.519 ' O ' ' CB ' ' A' ' 12' ' ' LYS . 0.3 OUTLIER 84.91 90.26 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.537 1.148 . . . . 0.0 109.991 179.993 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.519 ' CB ' ' O ' ' A' ' 11' ' ' SER . 0.1 OUTLIER 162.53 -34.76 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.516 1.135 . . . . 0.0 109.262 -179.97 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 13' ' ' TYR . . . . . 0.606 ' CD2' ' O ' ' A' ' 13' ' ' TYR . 40.2 p90 -126.59 105.9 9.04 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 111.014 180.0 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 19.3 mt -147.14 140.64 25.54 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.452 1.095 . . . . 0.0 109.31 179.976 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 19.8 t0 56.99 94.03 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 109.313 179.978 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 22.9 t -97.68 90.98 5.18 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.479 1.112 . . . . 0.0 109.989 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 21.2 ttt-85 -172.18 -40.09 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.565 1.166 . . . . 0.0 110.262 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -57.06 -73.47 0.07 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.113 . . . . 0.0 110.347 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 19' ' ' ALA . . . . . 1.061 ' HB1' ' CG2' ' A' ' 23' ' ' VAL . . . -74.15 132.75 42.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.459 1.099 . . . . 0.0 109.295 179.967 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.526 ' O ' ' CB ' ' A' ' 21' ' ' ASP . 0.2 OUTLIER 178.54 103.0 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 110.296 179.994 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 21' ' ' ASP . . . . . 0.526 ' CB ' ' O ' ' A' ' 20' ' ' GLN . 7.9 t0 84.83 -12.99 0.71 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 109.322 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 22' ' ' PHE . . . . . 0.659 ' O ' HD22 ' A' ' 26' ' ' LEU . 0.1 OUTLIER -99.36 -30.6 12.12 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.461 1.101 . . . . 0.0 110.943 -179.945 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 23' ' ' VAL . . . . . 1.061 ' CG2' ' HB1' ' A' ' 19' ' ' ALA . 96.9 t -59.95 -17.59 13.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 109.284 -179.957 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -80.25 13.58 2.3 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.12 . . . . 0.0 110.32 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 25' ' ' TRP . . . . . 0.646 ' CE3' HD13 ' A' ' 26' ' ' LEU . 39.3 t90 -132.58 -49.74 0.91 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 108.024 -179.972 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.659 HD22 ' O ' ' A' ' 22' ' ' PHE . 1.4 mm? -68.65 -12.65 61.64 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.437 1.085 . . . . 0.0 109.314 179.961 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 27' ' ' MET . . . . . 0.45 ' CG ' ' O ' ' A' ' 26' ' ' LEU . 6.5 mtm -167.92 29.92 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.449 1.093 . . . . 0.0 111.018 -179.947 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 28' ' ' ASN . . . . . 0.417 ' C ' ' O ' ' A' ' 27' ' ' MET . 10.5 t30 39.28 -157.21 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 0.0 109.291 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 21.5 p . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 110.361 179.974 . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.577 -0.527 . . . . 0.0 109.577 . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 70.66 -60.08 0.51 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.525 1.141 . . . . 0.0 109.984 179.971 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER 66.05 147.56 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.133 . . . . 0.0 110.285 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 4' ' ' GLY . . . . . 0.403 ' O ' ' O ' ' A' ' 5' ' ' THR . . . -92.92 141.49 15.56 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.518 1.136 . . . . 0.0 110.997 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.403 ' O ' ' O ' ' A' ' 4' ' ' GLY . 72.9 p -39.25 159.15 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.533 0.784 . . . . 0.0 110.376 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 27.3 t80 -64.7 -48.28 75.27 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.493 1.121 . . . . 0.0 111.005 179.976 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.443 ' O ' ' N ' ' A' ' 9' ' ' ASP . 2.5 t -47.08 174.17 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.436 1.085 . . . . 0.0 110.382 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 28.8 m -40.49 96.99 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.459 1.1 . . . . 0.0 109.961 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 9' ' ' ASP . . . . . 0.443 ' N ' ' O ' ' A' ' 7' ' ' THR . 1.6 t70 175.33 -46.66 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.443 1.089 . . . . 0.0 109.32 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 10' ' ' TYR . . . . . 0.457 ' CE2' ' OG ' ' A' ' 11' ' ' SER . 0.1 OUTLIER -68.44 -161.96 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.131 . . . . 0.0 110.976 -179.996 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.457 ' OG ' ' CE2' ' A' ' 10' ' ' TYR . 24.2 m 51.42 50.29 19.21 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.477 1.111 . . . . 0.0 110.031 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.48 ' O ' ' CB ' ' A' ' 13' ' ' TYR . 0.2 OUTLIER 57.31 18.61 4.42 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.567 1.167 . . . . 0.0 109.316 -179.971 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 13' ' ' TYR . . . . . 0.48 ' CB ' ' O ' ' A' ' 12' ' ' LYS . 0.2 OUTLIER 72.06 24.53 3.19 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.518 1.136 . . . . 0.0 110.995 179.988 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.805 ' C ' HD12 ' A' ' 14' ' ' LEU . 0.5 OUTLIER -78.0 159.85 28.53 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.127 . . . . 0.0 109.265 -179.971 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 15' ' ' ASP . . . . . 0.456 ' N ' HD12 ' A' ' 14' ' ' LEU . 80.8 m-20 -139.58 -179.16 5.75 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.476 1.11 . . . . 0.0 109.318 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -45.4 113.52 0.6 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.52 1.138 . . . . 0.0 109.995 179.971 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 17' ' ' ARG . . . . . 0.482 ' O ' ' CB ' ' A' ' 20' ' ' GLN . 0.3 OUTLIER -161.39 -64.6 0.06 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 110.294 179.994 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -57.69 -69.14 0.18 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.501 1.126 . . . . 0.0 110.334 179.964 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 19' ' ' ALA . . . . . 0.726 ' O ' HG23 ' A' ' 23' ' ' VAL . . . -62.99 -13.43 35.02 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.503 1.127 . . . . 0.0 109.266 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.5 ' O ' ' CB ' ' A' ' 21' ' ' ASP . 5.6 tt0 -44.37 131.73 6.22 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.526 1.141 . . . . 0.0 110.283 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 21' ' ' ASP . . . . . 0.5 ' CB ' ' O ' ' A' ' 20' ' ' GLN . 10.3 t0 82.59 -51.89 0.19 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.483 1.115 . . . . 0.0 109.249 179.949 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 22' ' ' PHE . . . . . 0.494 ' O ' HD22 ' A' ' 26' ' ' LEU . 1.5 m-85 -59.39 -33.7 71.53 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.467 1.104 . . . . 0.0 111.021 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 23' ' ' VAL . . . . . 0.726 HG23 ' O ' ' A' ' 19' ' ' ALA . 39.6 t -56.77 -18.26 6.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.464 1.103 . . . . 0.0 109.292 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 2.0 tm0? -79.17 10.28 3.73 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.485 1.116 . . . . 0.0 110.242 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 25' ' ' TRP . . . . . 0.682 ' CE3' HD13 ' A' ' 26' ' ' LEU . 41.0 t90 -123.46 -49.95 1.89 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.546 1.154 . . . . 0.0 108.004 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.682 HD13 ' CE3' ' A' ' 25' ' ' TRP . 1.4 mm? -66.4 -13.98 61.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.458 1.099 . . . . 0.0 109.29 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 2.3 mtm 68.88 81.77 0.18 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.425 1.078 . . . . 0.0 111.022 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 28' ' ' ASN . . . . . 0.459 ' HB3' ' CG1' ' A' ' 23' ' ' VAL . 0.4 OUTLIER -39.85 -62.24 0.74 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.467 1.105 . . . . 0.0 109.281 -179.977 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 22.8 p . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 110.413 -179.97 . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.591 -0.522 . . . . 0.0 109.591 . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 72.2 m -133.8 158.51 43.19 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.112 . . . . 0.0 110.023 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER 67.67 136.33 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.474 1.109 . . . . 0.0 110.291 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -91.03 -119.86 2.28 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.488 1.117 . . . . 0.0 110.996 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 28.4 p -41.93 159.09 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 0.76 . . . . 0.0 110.381 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.52 ' CD1' ' N ' ' A' ' 7' ' ' THR . 15.1 p90 -60.68 -43.97 97.07 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 110.989 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.563 ' O ' HG23 ' A' ' 7' ' ' THR . 5.3 t -50.86 105.55 0.1 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.451 1.095 . . . . 0.0 110.359 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 174.58 49.32 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.475 1.109 . . . . 0.0 110.033 179.967 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER 169.77 -50.54 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.517 1.135 . . . . 0.0 109.289 -179.959 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 10' ' ' TYR . . . . . 0.493 ' O ' ' CB ' ' A' ' 11' ' ' SER . 57.3 m-85 -47.39 175.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.461 1.1 . . . . 0.0 110.967 -179.96 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.525 ' O ' ' CB ' ' A' ' 12' ' ' LYS . 0.3 OUTLIER 85.12 91.03 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.478 1.111 . . . . 0.0 110.038 -179.96 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.525 ' CB ' ' O ' ' A' ' 11' ' ' SER . 0.3 OUTLIER 89.33 -40.48 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.478 1.111 . . . . 0.0 109.321 -179.974 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 8.5 m-85 -86.86 41.3 0.95 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.547 1.154 . . . . 0.0 111.026 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 3.5 mm? -85.82 115.6 23.57 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.508 1.13 . . . . 0.0 109.282 -179.964 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 30.1 p-10 -43.52 114.02 0.58 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.109 . . . . 0.0 109.295 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 99.5 p 39.8 90.19 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.512 1.133 . . . . 0.0 109.973 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -157.0 50.42 0.47 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 1.122 . . . . 0.0 110.288 179.978 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 1.2 ttt180 -64.53 -65.84 0.62 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.483 1.114 . . . . 0.0 110.323 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -123.8 133.04 53.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.134 . . . . 0.0 109.269 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -147.65 16.79 1.13 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.544 1.153 . . . . 0.0 110.308 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 59.0 t0 -141.72 -42.38 0.36 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.474 1.109 . . . . 0.0 109.307 179.976 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 22' ' ' PHE . . . . . 0.617 ' O ' HD22 ' A' ' 26' ' ' LEU . 19.1 m-85 -78.04 -20.04 53.17 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 110.994 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 23' ' ' VAL . . . . . 0.769 HG12 ' H ' ' A' ' 29' ' ' THR . 38.5 t -64.01 -18.15 22.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.532 1.145 . . . . 0.0 109.309 -179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -78.67 9.54 4.02 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.566 1.166 . . . . 0.0 110.318 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 25' ' ' TRP . . . . . 0.678 ' CE3' HD13 ' A' ' 26' ' ' LEU . 39.6 t90 -121.64 -50.48 2.08 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 108.015 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.681 HD22 ' H ' ' A' ' 26' ' ' LEU . 1.4 mm? -66.89 -11.56 56.4 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.534 1.146 . . . . 0.0 109.262 -179.971 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 3.6 mtm 65.16 78.44 0.28 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.579 1.174 . . . . 0.0 110.988 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 28' ' ' ASN . . . . . 0.618 ' HB2' HG13 ' A' ' 23' ' ' VAL . 0.8 OUTLIER -136.57 -47.05 0.61 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.456 1.097 . . . . 0.0 109.327 179.972 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 29' ' ' THR . . . . . 0.769 ' H ' HG12 ' A' ' 23' ' ' VAL . 1.9 m . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.475 1.109 . . . . 0.0 110.372 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 7.0 m80 . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 109.537 -0.542 . . . . 0.0 109.537 . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 20.2 t -173.64 -57.52 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.473 1.108 . . . . 0.0 110.041 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -161.17 168.28 24.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 0.0 110.292 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 4' ' ' GLY . . . . . 0.455 ' O ' ' O ' ' A' ' 5' ' ' THR . . . 128.59 -113.44 1.59 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.519 1.137 . . . . 0.0 111.003 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.455 ' O ' ' O ' ' A' ' 4' ' ' GLY . 25.9 p 52.96 166.18 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 0.763 . . . . 0.0 110.434 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -118.87 -37.54 3.23 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.444 1.09 . . . . 0.0 111.006 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.401 ' O ' ' C ' ' A' ' 8' ' ' SER . 3.0 t -45.41 140.34 3.17 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 0.0 110.387 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 8' ' ' SER . . . . . 0.401 ' C ' ' O ' ' A' ' 7' ' ' THR . 84.1 p 39.25 61.06 1.39 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.134 . . . . 0.0 109.982 179.973 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 5.5 t70 -176.23 -55.64 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.543 1.152 . . . . 0.0 109.293 179.968 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 10' ' ' TYR . . . . . 0.581 ' CD1' ' O ' ' A' ' 10' ' ' TYR . 0.1 OUTLIER -67.63 151.44 47.29 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.125 . . . . 0.0 110.965 -179.958 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.539 ' CB ' ' O ' ' A' ' 10' ' ' TYR . 0.5 OUTLIER 155.89 -65.18 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 109.995 179.99 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.451 ' C ' ' O ' ' A' ' 11' ' ' SER . 0.0 OUTLIER -36.96 -53.73 0.95 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.545 1.153 . . . . 0.0 109.325 -179.999 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 26.0 p90 -94.71 -18.52 21.22 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.456 1.097 . . . . 0.0 111.01 179.964 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 1.2 mt 51.43 92.2 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 109.298 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -58.29 168.51 1.06 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.288 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 57.94 80.56 0.17 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.487 1.117 . . . . 0.0 110.021 -179.955 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -103.35 -52.16 3.07 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.528 1.142 . . . . 0.0 110.321 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.416 ' O ' ' CB ' ' A' ' 22' ' ' PHE . 21.9 mtt180 -51.26 -60.0 3.59 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.552 1.158 . . . . 0.0 110.279 -179.969 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 19' ' ' ALA . . . . . 0.57 ' HB1' ' CG2' ' A' ' 23' ' ' VAL . . . -62.23 -139.17 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 109.293 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.721 ' N ' HG23 ' A' ' 23' ' ' VAL . 10.7 tt0 72.29 -133.82 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.475 1.11 . . . . 0.0 110.302 -179.963 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 21' ' ' ASP . . . . . 0.402 ' H ' ' CG ' ' A' ' 20' ' ' GLN . 0.3 OUTLIER -52.05 -20.19 2.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.449 1.093 . . . . 0.0 109.31 -179.983 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 22' ' ' PHE . . . . . 0.538 ' HD1' HD21 ' A' ' 26' ' ' LEU . 0.3 OUTLIER -78.41 -23.99 46.45 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.558 1.161 . . . . 0.0 110.957 -179.975 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 23' ' ' VAL . . . . . 0.721 HG23 ' N ' ' A' ' 20' ' ' GLN . 93.7 t -55.7 -18.95 5.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.493 1.12 . . . . 0.0 109.255 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 5.5 mt-30 -79.02 10.68 3.25 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.523 1.14 . . . . 0.0 110.335 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 25' ' ' TRP . . . . . 0.678 ' CE3' HD13 ' A' ' 26' ' ' LEU . 40.6 t90 -124.33 -49.96 1.79 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 107.988 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.678 HD13 ' CE3' ' A' ' 25' ' ' TRP . 1.4 mm? -66.96 -15.79 63.92 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.489 1.118 . . . . 0.0 109.327 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 2.1 mtm 71.61 83.11 0.14 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.523 1.14 . . . . 0.0 110.941 179.924 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 28' ' ' ASN . . . . . 0.41 ' O ' ' C ' ' A' ' 29' ' ' THR . 18.1 t30 -40.35 -58.26 1.57 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 109.324 179.944 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 29' ' ' THR . . . . . 0.41 ' C ' ' O ' ' A' ' 28' ' ' ASN . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.494 1.121 . . . . 0.0 110.375 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 11.8 p80 . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.575 -0.528 . . . . 0.0 109.575 . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 24.7 p -69.9 115.38 9.06 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.112 . . . . 0.0 110.029 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 8.3 mm-40 -104.95 82.55 1.88 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.476 1.11 . . . . 0.0 110.323 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 4' ' ' GLY . . . . . 0.665 ' O ' HG23 ' A' ' 5' ' ' THR . . . 106.94 113.24 3.76 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.517 1.135 . . . . 0.0 111.0 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.665 HG23 ' O ' ' A' ' 4' ' ' GLY . 5.2 p -159.31 160.15 34.81 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.462 0.743 . . . . 0.0 110.4 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 60.0 m-85 -80.62 -64.06 1.27 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.5 1.125 . . . . 0.0 111.007 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 3.1 t -45.37 166.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 0.0 110.401 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 8' ' ' SER . . . . . 0.443 ' O ' ' N ' ' A' ' 10' ' ' TYR . 0.7 OUTLIER 52.56 178.99 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.469 1.106 . . . . 0.0 109.974 179.99 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 9' ' ' ASP . . . . . 0.432 ' CG ' ' N ' ' A' ' 10' ' ' TYR . 0.0 OUTLIER 67.91 -65.99 0.23 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.456 1.098 . . . . 0.0 109.3 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 10' ' ' TYR . . . . . 0.691 ' CD2' ' CG ' ' A' ' 13' ' ' TYR . 0.0 OUTLIER -86.52 42.25 0.99 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 0.0 110.944 -179.961 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.447 ' C ' ' O ' ' A' ' 10' ' ' TYR . 2.8 t -35.55 -42.71 0.24 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.117 . . . . 0.0 109.974 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.436 ' C ' ' O ' ' A' ' 11' ' ' SER . 6.7 pttt -36.98 -62.77 0.47 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 109.285 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 13' ' ' TYR . . . . . 0.691 ' CG ' ' CD2' ' A' ' 10' ' ' TYR . 3.3 m-85 -41.07 -43.79 2.29 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.49 1.119 . . . . 0.0 110.982 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.441 HD23 ' CE1' ' A' ' 10' ' ' TYR . 2.1 mm? -72.7 155.99 39.41 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.454 1.096 . . . . 0.0 109.281 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -45.62 159.32 0.07 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.456 1.097 . . . . 0.0 109.268 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 52.2 p -84.78 136.13 33.82 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.53 1.144 . . . . 0.0 110.029 179.941 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER 50.25 53.53 12.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.141 . . . . 0.0 110.297 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.404 ' O ' ' O ' ' A' ' 19' ' ' ALA . 0.0 OUTLIER -51.72 -61.43 2.26 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.521 1.138 . . . . 0.0 110.307 179.995 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 19' ' ' ALA . . . . . 0.704 ' HB1' HG22 ' A' ' 23' ' ' VAL . . . -62.12 -137.27 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.572 1.17 . . . . 0.0 109.297 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.475 ' O ' ' CB ' ' A' ' 21' ' ' ASP . 1.0 OUTLIER 57.26 114.91 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 1.126 . . . . 0.0 110.295 179.999 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 21' ' ' ASP . . . . . 0.475 ' CB ' ' O ' ' A' ' 20' ' ' GLN . 3.6 t0 80.07 -51.17 0.37 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.451 1.095 . . . . 0.0 109.306 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 22' ' ' PHE . . . . . 0.653 ' O ' HD22 ' A' ' 26' ' ' LEU . 0.1 OUTLIER -70.43 -21.42 62.82 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.504 1.127 . . . . 0.0 111.027 179.946 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 23' ' ' VAL . . . . . 0.704 HG22 ' HB1' ' A' ' 19' ' ' ALA . 5.5 t -58.43 -20.14 15.35 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.471 1.107 . . . . 0.0 109.308 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -79.21 10.72 3.36 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.53 1.144 . . . . 0.0 110.333 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 25' ' ' TRP . . . . . 0.657 ' CE3' HD13 ' A' ' 26' ' ' LEU . 39.3 t90 -127.04 -49.32 1.46 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 108.008 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.657 HD13 ' CE3' ' A' ' 25' ' ' TRP . 1.4 mm? -69.57 -27.09 64.82 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.455 1.097 . . . . 0.0 109.277 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER 179.95 79.12 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.468 1.105 . . . . 0.0 110.975 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 28' ' ' ASN . . . . . 0.423 ' O ' ' C ' ' A' ' 29' ' ' THR . 6.6 p-10 -73.82 -51.09 17.47 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.477 1.111 . . . . 0.0 109.285 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 29' ' ' THR . . . . . 0.423 ' C ' ' O ' ' A' ' 28' ' ' ASN . 0.2 OUTLIER . . . . . 0 C--N 1.326 -0.442 0 O-C-N 124.46 1.1 . . . . 0.0 110.457 -179.94 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.587 -0.523 . . . . 0.0 109.587 . . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 33.5 t -131.21 -62.22 0.89 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.469 1.106 . . . . 0.0 110.028 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -149.74 145.93 26.92 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.505 1.128 . . . . 0.0 110.318 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 126.0 -131.61 7.56 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.533 1.145 . . . . 0.0 111.01 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 17.2 p -40.73 160.65 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.496 0.762 . . . . 0.0 110.407 179.973 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -118.21 -38.02 3.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.568 1.168 . . . . 0.0 110.972 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.507 ' CG2' ' O ' ' A' ' 7' ' ' THR . 1.8 t -50.79 111.03 0.48 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.456 1.097 . . . . 0.0 110.382 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 8' ' ' SER . . . . . 0.434 ' O ' ' N ' ' A' ' 10' ' ' TYR . 22.9 t -179.32 134.75 0.12 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.475 1.11 . . . . 0.0 110.021 179.948 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 9' ' ' ASP . . . . . 0.406 ' O ' ' C ' ' A' ' 10' ' ' TYR . 0.0 OUTLIER 69.21 -60.01 0.47 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.51 1.131 . . . . 0.0 109.301 -179.962 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 10' ' ' TYR . . . . . 0.551 ' O ' ' CB ' ' A' ' 11' ' ' SER . 18.4 m-85 -36.54 155.89 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 110.999 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.586 ' H ' HD13 ' A' ' 14' ' ' LEU . 1.8 t 89.61 93.4 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.516 1.135 . . . . 0.0 109.985 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.463 ' CB ' ' O ' ' A' ' 11' ' ' SER . 0.0 OUTLIER 85.35 -47.44 0.07 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.546 1.154 . . . . 0.0 109.308 -179.983 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 3.6 t80 -89.02 31.2 0.88 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 110.989 179.962 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.586 HD13 ' H ' ' A' ' 11' ' ' SER . 0.5 OUTLIER -142.55 -178.73 5.91 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.508 1.13 . . . . 0.0 109.303 179.977 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -178.28 -42.69 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.518 1.136 . . . . 0.0 109.338 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 19.8 m 59.67 116.11 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.491 1.119 . . . . 0.0 109.948 179.962 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 6.2 mmt180 -126.74 -42.93 1.74 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.123 . . . . 0.0 110.318 179.946 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -53.51 -70.19 0.1 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.507 1.129 . . . . 0.0 110.317 179.972 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -90.32 132.16 35.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.53 1.144 . . . . 0.0 109.35 179.953 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -143.41 13.23 1.77 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 110.281 -179.97 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -136.85 -41.65 0.6 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.459 1.1 . . . . 0.0 109.263 -179.961 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.55 -23.06 56.57 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.467 1.104 . . . . 0.0 110.995 -179.973 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 23' ' ' VAL . . . . . 0.405 ' O ' ' C ' ' A' ' 27' ' ' MET . 22.2 t -61.47 -17.67 17.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.134 . . . . 0.0 109.314 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 2.7 mt-30 -80.96 13.11 2.85 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.475 1.11 . . . . 0.0 110.297 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 25' ' ' TRP . . . . . 0.596 ' CZ3' HD11 ' A' ' 26' ' ' LEU . 44.1 t90 -130.31 -48.81 1.09 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.5 1.125 . . . . 0.0 107.999 -179.938 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.596 HD11 ' CZ3' ' A' ' 25' ' ' TRP . 1.7 mm? -70.66 -34.87 72.48 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.511 1.132 . . . . 0.0 109.292 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 27' ' ' MET . . . . . 0.488 ' O ' ' CG ' ' A' ' 27' ' ' MET . 0.2 OUTLIER 179.92 82.72 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.55 1.156 . . . . 0.0 111.009 -179.991 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 47.4 p-10 -64.1 151.1 44.07 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.467 1.105 . . . . 0.0 109.3 179.976 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 20.5 p . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.523 1.139 . . . . 0.0 110.38 179.953 . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 66.5 t60 . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.567 -0.531 . . . . 0.0 109.567 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 46.0 m -124.69 134.76 52.75 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.476 1.11 . . . . 0.0 110.017 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -97.99 129.06 44.89 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.126 . . . . 0.0 110.29 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 45.84 74.21 0.24 Allowed Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.522 1.139 . . . . 0.0 111.044 -179.964 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 21.2 p -41.64 158.94 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.46 0.741 . . . . 0.0 110.406 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.561 ' O ' ' CD1' ' A' ' 10' ' ' TYR . 9.0 p90 -55.08 -42.11 72.42 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.465 1.103 . . . . 0.0 111.011 -179.965 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.461 ' N ' ' CD1' ' A' ' 6' ' ' PHE . 3.5 t -45.32 160.74 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.5 1.125 . . . . 0.0 110.369 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 7.8 t 59.36 161.31 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.533 1.146 . . . . 0.0 110.007 -179.956 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 7.1 m-20 -48.68 104.06 0.05 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.13 . . . . 0.0 109.309 -179.973 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 10' ' ' TYR . . . . . 0.561 ' CD1' ' O ' ' A' ' 6' ' ' PHE . 7.0 p90 -129.68 178.28 6.61 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.519 1.137 . . . . 0.0 111.007 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.537 ' CB ' ' O ' ' A' ' 10' ' ' TYR . 1.3 t 88.73 -37.33 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.516 1.135 . . . . 0.0 110.025 -179.978 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.443 ' C ' ' O ' ' A' ' 11' ' ' SER . 7.6 pttt -36.95 -44.86 0.53 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.504 1.128 . . . . 0.0 109.252 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 13' ' ' TYR . . . . . 0.584 ' CG ' ' N ' ' A' ' 14' ' ' LEU . 31.7 p90 -72.36 -45.53 59.42 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.49 1.119 . . . . 0.0 110.962 -179.956 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.584 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 3.1 mt -40.51 150.18 0.07 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.487 1.117 . . . . 0.0 109.259 -179.97 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 2.7 t70 -172.06 119.11 0.41 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.531 1.144 . . . . 0.0 109.3 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -58.73 106.99 0.46 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.514 1.134 . . . . 0.0 109.986 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER 178.13 -50.13 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.474 1.109 . . . . 0.0 110.317 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.495 ' O ' ' CB ' ' A' ' 22' ' ' PHE . 0.9 OUTLIER -49.87 -56.95 8.5 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 0.0 110.278 -179.991 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 19' ' ' ALA . . . . . 0.561 ' HB1' ' CG2' ' A' ' 23' ' ' VAL . . . -62.06 -138.95 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.536 1.147 . . . . 0.0 109.317 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.748 ' N ' HG23 ' A' ' 23' ' ' VAL . 0.0 OUTLIER 70.68 -133.78 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.51 1.131 . . . . 0.0 110.271 179.992 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 21' ' ' ASP . . . . . 0.416 ' H ' ' CG ' ' A' ' 20' ' ' GLN . 7.2 t0 -52.03 -20.14 2.27 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.588 1.18 . . . . 0.0 109.327 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 22' ' ' PHE . . . . . 0.533 ' O ' HD22 ' A' ' 26' ' ' LEU . 0.3 OUTLIER -78.59 -23.94 45.72 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.455 1.097 . . . . 0.0 111.034 179.983 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 23' ' ' VAL . . . . . 0.748 HG23 ' N ' ' A' ' 20' ' ' GLN . 94.6 t -55.77 -19.03 5.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.55 1.156 . . . . 0.0 109.311 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 24' ' ' GLN . . . . . 0.473 ' HA ' ' CB ' ' A' ' 28' ' ' ASN . 1.2 mt-30 -82.21 18.21 1.46 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 110.284 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 25' ' ' TRP . . . . . 0.617 ' CE3' HD13 ' A' ' 26' ' ' LEU . 35.2 t90 -131.83 -46.43 0.95 Allowed 'General case' 0 C--N 1.325 -0.473 0 N-CA-C 107.997 -1.112 . . . . 0.0 107.997 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.617 HD13 ' CE3' ' A' ' 25' ' ' TRP . 1.8 mm? -62.64 -40.28 96.5 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.465 1.103 . . . . 0.0 109.3 180.0 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 27' ' ' MET . . . . . 0.414 ' O ' ' CB ' ' A' ' 28' ' ' ASN . 10.7 mtm -167.48 79.93 0.19 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 110.977 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 28' ' ' ASN . . . . . 0.473 ' CB ' ' HA ' ' A' ' 24' ' ' GLN . 3.5 m-20 162.54 144.54 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.521 1.138 . . . . 0.0 109.301 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 29' ' ' THR . . . . . 0.405 ' C ' ' O ' ' A' ' 28' ' ' ASN . 2.1 p . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.555 1.159 . . . . 0.0 110.352 179.957 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 20.0 t60 . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.618 -0.512 . . . . 0.0 109.618 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 13.2 p -156.74 136.95 12.81 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.479 1.112 . . . . 0.0 109.966 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 14.3 pt20 -124.25 164.49 19.44 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.112 . . . . 0.0 110.337 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 98.56 60.57 0.89 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.52 1.138 . . . . 0.0 111.004 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 68.4 p -39.25 159.08 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 0.77 . . . . 0.0 110.415 -179.97 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 4.0 t80 -78.64 -29.39 45.8 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.51 1.131 . . . . 0.0 111.007 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.477 HG22 ' CE2' ' A' ' 10' ' ' TYR . 4.9 t -41.1 153.4 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.129 . . . . 0.0 110.365 -179.956 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . 0.575 ' HB3' ' CD1' ' A' ' 10' ' ' TYR . 0.3 OUTLIER 52.7 -171.87 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 0.0 109.984 -179.996 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . 0.425 ' O ' ' CB ' ' A' ' 13' ' ' TYR . 0.1 OUTLIER -89.34 27.18 1.48 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 0.0 109.296 -179.988 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . 0.575 ' CD1' ' HB3' ' A' ' 8' ' ' SER . 10.8 m-30 -42.18 166.01 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.468 1.105 . . . . 0.0 111.014 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.515 ' CB ' ' O ' ' A' ' 10' ' ' TYR . 1.7 t 85.98 91.18 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.458 1.099 . . . . 0.0 109.993 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.42 ' CB ' ' O ' ' A' ' 11' ' ' SER . 0.1 OUTLIER 82.6 -58.44 0.18 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 109.32 -179.989 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' TYR . . . . . 0.425 ' CB ' ' O ' ' A' ' 9' ' ' ASP . 92.2 t80 -37.73 -39.84 0.38 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 0.0 110.96 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 12.5 mt -41.16 113.46 0.4 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.141 . . . . 0.0 109.309 -179.935 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -143.66 142.79 31.17 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.478 1.111 . . . . 0.0 109.317 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 47.2 t -178.7 81.77 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.475 1.11 . . . . 0.0 109.983 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 1.5 ttp180 -142.16 50.5 1.51 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.456 1.098 . . . . 0.0 110.301 180.0 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -48.34 -57.2 6.36 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.522 1.139 . . . . 0.0 110.314 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . 0.653 ' HB1' ' CG2' ' A' ' 23' ' ' VAL . . . -62.16 -137.18 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.51 1.131 . . . . 0.0 109.305 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.487 ' O ' ' CB ' ' A' ' 21' ' ' ASP . 0.9 OUTLIER 59.96 118.54 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.468 1.105 . . . . 0.0 110.294 179.972 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . 0.487 ' CB ' ' O ' ' A' ' 20' ' ' GLN . 4.1 t0 80.74 -49.89 0.31 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.449 1.093 . . . . 0.0 109.325 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' PHE . . . . . 0.648 ' O ' HD22 ' A' ' 26' ' ' LEU . 60.3 m-85 -73.87 -20.47 60.41 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.479 1.112 . . . . 0.0 110.982 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' VAL . . . . . 0.653 ' CG2' ' HB1' ' A' ' 19' ' ' ALA . 51.9 t -59.13 -20.28 17.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.119 . . . . 0.0 109.341 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -79.52 11.57 2.99 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.539 1.15 . . . . 0.0 110.347 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' TRP . . . . . 0.635 ' CE3' HD13 ' A' ' 26' ' ' LEU . 38.9 t90 -127.84 -48.95 1.36 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 108.016 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.648 HD22 ' O ' ' A' ' 22' ' ' PHE . 1.4 mm? -70.53 -12.49 61.6 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.443 1.089 . . . . 0.0 109.354 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . 0.573 ' CE ' HG13 ' A' ' 23' ' ' VAL . 1.7 ptt? -178.71 66.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 111.001 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 12.4 p-10 -61.04 131.64 51.26 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.152 . . . . 0.0 109.305 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 21.6 p . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.561 1.163 . . . . 0.0 110.375 179.937 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 32.4 p-80 . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.579 -0.526 . . . . 0.0 109.579 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 58.08 100.11 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 110.017 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER 63.59 81.77 0.2 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 0.0 110.244 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 166.04 -69.85 0.19 Allowed Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.53 1.144 . . . . 0.0 110.98 179.954 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 8.7 p -40.74 159.37 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.497 0.763 . . . . 0.0 110.387 -179.97 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.469 ' CD1' ' N ' ' A' ' 7' ' ' THR . 6.8 p90 -52.29 -41.83 63.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 110.975 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.469 ' N ' ' CD1' ' A' ' 6' ' ' PHE . 3.6 t -45.48 160.84 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.46 1.1 . . . . 0.0 110.395 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 32.9 t 65.28 141.68 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.125 . . . . 0.0 110.046 -179.934 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 18.1 t0 54.79 20.44 3.04 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.505 1.128 . . . . 0.0 109.265 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 7.9 t80 -151.49 158.85 44.17 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.527 1.142 . . . . 0.0 111.038 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.403 ' O ' ' CB ' ' A' ' 12' ' ' LYS . 0.1 OUTLIER 77.45 83.86 0.08 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.108 . . . . 0.0 110.01 -179.991 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.406 ' C ' ' N ' ' A' ' 14' ' ' LEU . 0.0 OUTLIER 81.08 -59.51 0.26 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.108 . . . . 0.0 109.302 179.986 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 0.8 OUTLIER -42.66 -26.93 0.14 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 0.0 111.018 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.406 ' N ' ' C ' ' A' ' 12' ' ' LYS . 19.4 mt -43.63 133.23 4.64 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.495 1.122 . . . . 0.0 109.312 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 64.0 t0 -132.49 -62.26 0.83 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.52 1.138 . . . . 0.0 109.27 -179.966 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -81.89 134.24 35.38 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.131 . . . . 0.0 109.976 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 11.7 ptt180 -118.05 1.39 11.98 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.128 . . . . 0.0 110.274 -179.959 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 39.4 mtm-85 -65.0 -79.1 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.48 1.113 . . . . 0.0 110.299 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . 1.065 ' HB1' ' CG2' ' A' ' 23' ' ' VAL . . . -71.41 133.07 45.66 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.533 1.145 . . . . 0.0 109.295 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.524 ' O ' ' CB ' ' A' ' 21' ' ' ASP . 0.7 OUTLIER 178.02 103.04 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 110.295 -179.991 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . 0.524 ' CB ' ' O ' ' A' ' 20' ' ' GLN . 4.4 t70 84.64 -12.85 0.73 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.111 . . . . 0.0 109.288 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' PHE . . . . . 0.66 ' O ' HD22 ' A' ' 26' ' ' LEU . 0.1 OUTLIER -99.52 -30.56 12.08 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.543 1.152 . . . . 0.0 110.974 -179.976 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' VAL . . . . . 1.065 ' CG2' ' HB1' ' A' ' 19' ' ' ALA . 88.4 t -59.94 -17.71 14.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 0.0 109.298 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 19.8 mt-30 -80.27 13.59 2.31 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.499 1.124 . . . . 0.0 110.292 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' TRP . . . . . 0.646 ' CE3' HD13 ' A' ' 26' ' ' LEU . 39.4 t90 -132.39 -49.75 0.92 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.128 . . . . 0.0 108.014 179.963 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.66 HD22 ' O ' ' A' ' 22' ' ' PHE . 1.4 mm? -68.64 -11.72 60.45 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.494 1.121 . . . . 0.0 109.26 -179.955 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . 0.496 ' CG ' ' O ' ' A' ' 26' ' ' LEU . 5.6 mtm -168.13 29.85 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.548 1.155 . . . . 0.0 111.03 179.955 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' ASN . . . . . 0.408 ' O ' ' C ' ' A' ' 29' ' ' THR . 13.6 t30 40.13 -159.23 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.485 1.115 . . . . 0.0 109.288 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . 0.408 ' C ' ' O ' ' A' ' 28' ' ' ASN . 1.9 p . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.545 1.153 . . . . 0.0 110.393 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 8.0 p80 . . . . . 0 N--CA 1.454 -0.269 0 N-CA-C 109.582 -0.525 . . . . 0.0 109.582 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -176.43 113.21 0.11 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 109.99 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 5.2 tt0 59.78 154.93 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 110.295 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 129.11 104.88 1.16 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.452 1.095 . . . . 0.0 110.991 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 7.4 p -41.39 159.74 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.486 0.757 . . . . 0.0 110.376 -179.951 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -119.75 58.85 0.88 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.49 1.119 . . . . 0.0 111.012 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 4.0 t -147.79 141.87 26.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.535 1.147 . . . . 0.0 110.39 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 9.7 t 62.94 139.42 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.535 1.147 . . . . 0.0 110.031 -179.955 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 15.2 t0 56.55 19.79 4.44 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.451 1.094 . . . . 0.0 109.299 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . 0.546 ' O ' ' CB ' ' A' ' 11' ' ' SER . 18.0 t80 -142.01 178.2 7.69 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.467 1.104 . . . . 0.0 110.955 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.546 ' CB ' ' O ' ' A' ' 10' ' ' TYR . 1.4 t 88.85 -37.51 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.553 1.158 . . . . 0.0 110.004 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.436 ' C ' ' O ' ' A' ' 11' ' ' SER . 0.5 OUTLIER -36.87 -38.44 0.18 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.467 1.105 . . . . 0.0 109.291 179.968 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 60.8 m-85 -76.53 -49.11 17.27 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.473 1.108 . . . . 0.0 111.045 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.438 ' N ' ' O ' ' A' ' 11' ' ' SER . 3.6 mm? -47.33 103.99 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.123 . . . . 0.0 109.323 179.95 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 19.6 t70 -143.14 113.93 7.59 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.431 1.082 . . . . 0.0 109.315 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -155.55 138.04 14.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.148 . . . . 0.0 109.947 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -107.4 -15.4 14.63 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.431 1.082 . . . . 0.0 110.265 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.467 ' O ' ' CB ' ' A' ' 22' ' ' PHE . 0.5 OUTLIER -48.7 -56.78 7.59 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.525 1.14 . . . . 0.0 110.352 179.98 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . 0.568 ' HB1' ' CG2' ' A' ' 23' ' ' VAL . . . -62.12 -139.1 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.508 1.13 . . . . 0.0 109.296 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.745 ' N ' HG23 ' A' ' 23' ' ' VAL . 9.8 tp60 71.42 -134.04 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.112 . . . . 0.0 110.295 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . 0.412 ' H ' ' CG ' ' A' ' 20' ' ' GLN . 0.7 OUTLIER -51.89 -20.25 2.19 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.45 1.094 . . . . 0.0 109.297 179.993 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' PHE . . . . . 0.493 ' O ' HD22 ' A' ' 26' ' ' LEU . 0.1 OUTLIER -78.33 -24.44 46.55 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.555 1.16 . . . . 0.0 110.99 -179.947 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' VAL . . . . . 0.753 HG13 ' HB2' ' A' ' 28' ' ' ASN . 95.9 t -55.22 -19.3 4.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.52 1.138 . . . . 0.0 109.264 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -78.92 9.94 3.84 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.48 1.113 . . . . 0.0 110.352 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' TRP . . . . . 0.674 ' CE3' HD13 ' A' ' 26' ' ' LEU . 40.4 t90 -123.88 -49.74 1.85 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.52 1.137 . . . . 0.0 108.011 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.679 ' H ' HD22 ' A' ' 26' ' ' LEU . 1.4 mm? -67.55 -10.9 56.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 109.256 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 5.4 mtm 65.56 78.82 0.26 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.123 . . . . 0.0 110.988 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' ASN . . . . . 0.753 ' HB2' HG13 ' A' ' 23' ' ' VAL . 17.1 m-20 -151.04 162.47 40.78 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.137 . . . . 0.0 109.287 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . 0.73 ' OG1' HG11 ' A' ' 23' ' ' VAL . 2.0 p . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.458 1.099 . . . . 0.0 110.409 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 17.0 t-160 . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.579 -0.526 . . . . 0.0 109.579 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.4 t -81.95 170.22 15.86 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.506 1.129 . . . . 0.0 110.057 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 2.4 mm-40 64.39 141.09 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.475 1.109 . . . . 0.0 110.297 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . 0.65 ' O ' HG23 ' A' ' 5' ' ' THR . . . 106.46 140.3 9.81 Favored Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.492 1.12 . . . . 0.0 111.015 -179.975 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.65 HG23 ' O ' ' A' ' 4' ' ' GLY . 5.2 p -159.27 160.21 34.96 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.476 0.751 . . . . 0.0 110.428 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.1 p90 -118.54 20.4 12.99 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.557 1.161 . . . . 0.0 110.999 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.743 HG23 ' O ' ' A' ' 7' ' ' THR . 13.4 t -68.18 63.81 0.09 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 0.0 110.4 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -91.41 82.53 5.39 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.471 1.107 . . . . 0.0 110.022 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 9.3 t70 55.05 19.92 2.99 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.465 1.103 . . . . 0.0 109.309 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . 0.496 ' CD1' HD23 ' A' ' 14' ' ' LEU . 18.4 m-85 -101.34 172.89 6.71 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.453 1.096 . . . . 0.0 111.001 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.479 ' CB ' ' O ' ' A' ' 10' ' ' TYR . 1.5 m 83.89 89.14 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.127 . . . . 0.0 110.029 -179.96 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.431 ' CB ' ' O ' ' A' ' 11' ' ' SER . 0.7 OUTLIER 82.29 -53.01 0.22 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 109.285 179.985 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 58.5 m-85 -85.29 49.31 1.72 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 110.952 -179.961 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.496 HD23 ' CD1' ' A' ' 10' ' ' TYR . 1.0 OUTLIER -94.56 140.65 29.56 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.563 1.164 . . . . 0.0 109.305 179.988 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 3.0 p30 -86.56 133.31 33.74 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 0.0 109.315 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 60.4 p -52.96 147.2 9.61 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 0.0 109.955 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 8.0 tmm_? -146.06 -45.86 0.2 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 0.0 110.336 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -53.18 -69.88 0.1 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 1.116 . . . . 0.0 110.322 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -90.54 132.13 35.88 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 0.0 109.33 179.976 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 13.1 tt0 -145.6 14.72 1.41 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.441 1.088 . . . . 0.0 110.316 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 13.6 m-20 -138.59 -41.98 0.49 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.455 1.097 . . . . 0.0 109.32 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' PHE . . . . . 0.648 ' O ' HD22 ' A' ' 26' ' ' LEU . 0.6 OUTLIER -78.61 -23.96 45.62 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 111.015 179.998 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 18.2 t -62.1 -17.63 18.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 109.299 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -79.93 11.48 3.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.52 1.138 . . . . 0.0 110.278 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' TRP . . . . . 0.649 ' CE3' HD13 ' A' ' 26' ' ' LEU . 38.6 t90 -127.75 -49.96 1.37 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.111 . . . . 0.0 108.002 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.649 HD13 ' CE3' ' A' ' 25' ' ' TRP . 1.4 mm? -69.05 -35.8 76.97 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.519 1.137 . . . . 0.0 109.312 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . 0.492 ' O ' ' CG ' ' A' ' 27' ' ' MET . 0.0 OUTLIER 179.93 83.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.489 1.118 . . . . 0.0 111.004 -179.967 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 8.3 p30 -63.26 162.25 12.41 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.504 1.128 . . . . 0.0 109.306 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 15.3 p . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.501 1.126 . . . . 0.0 110.412 -179.978 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 38.3 p-80 . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.615 -0.513 . . . . 0.0 109.615 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 62.16 91.6 0.06 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 110.033 -179.932 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 2.8 mt-30 -84.08 163.52 19.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.123 . . . . 0.0 110.336 179.956 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 86.81 115.78 1.0 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.525 1.141 . . . . 0.0 110.959 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 61.9 p -38.94 158.91 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.432 0.724 . . . . 0.0 110.391 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -119.19 -40.77 2.79 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.545 1.153 . . . . 0.0 111.018 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 2.8 t -45.81 171.21 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.525 1.141 . . . . 0.0 110.402 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 36.0 t 62.74 178.82 0.14 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.48 1.113 . . . . 0.0 109.964 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . 0.427 ' O ' ' CD1' ' A' ' 10' ' ' TYR . 76.1 m-20 -45.51 113.72 0.64 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.107 . . . . 0.0 109.317 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . 0.533 ' O ' ' CB ' ' A' ' 11' ' ' SER . 0.9 OUTLIER -162.53 161.07 26.74 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.455 1.097 . . . . 0.0 110.989 -179.975 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.868 ' HA ' HD22 ' A' ' 14' ' ' LEU . 1.0 OUTLIER 88.67 -37.33 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 0.0 110.043 179.99 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.433 ' C ' ' O ' ' A' ' 11' ' ' SER . 0.4 OUTLIER -36.98 -49.49 0.83 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 0.0 109.284 -179.994 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' TYR . . . . . 0.511 ' CD2' ' O ' ' A' ' 13' ' ' TYR . 28.0 p90 -133.53 67.29 1.53 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.56 1.163 . . . . 0.0 110.977 -179.964 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.868 HD22 ' HA ' ' A' ' 11' ' ' SER . 1.4 mp -105.24 111.86 24.76 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 109.279 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -61.4 139.09 58.26 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.443 1.089 . . . . 0.0 109.295 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 24.7 p -84.5 135.38 34.26 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.126 . . . . 0.0 109.985 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -43.75 -56.27 3.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.486 1.116 . . . . 0.0 110.304 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.407 ' O ' ' O ' ' A' ' 19' ' ' ALA . 0.5 OUTLIER -45.83 -56.21 5.66 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 110.289 -179.973 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . 0.622 ' HB1' ' CG2' ' A' ' 23' ' ' VAL . . . -62.06 -136.9 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.471 1.107 . . . . 0.0 109.29 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.483 ' O ' ' CB ' ' A' ' 21' ' ' ASP . 1.4 tt0 58.79 116.98 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.553 1.158 . . . . 0.0 110.266 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . 0.483 ' CB ' ' O ' ' A' ' 20' ' ' GLN . 1.5 t0 80.29 -50.44 0.34 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.527 1.142 . . . . 0.0 109.294 179.97 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' PHE . . . . . 0.581 ' CD2' HD21 ' A' ' 26' ' ' LEU . 0.1 OUTLIER -72.32 -19.38 61.66 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.517 1.135 . . . . 0.0 111.001 -179.999 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' VAL . . . . . 0.622 ' CG2' ' HB1' ' A' ' 19' ' ' ALA . 42.3 t -59.87 -20.05 18.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 0.0 109.325 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 5.0 mt-30 -80.58 13.54 2.48 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 0.0 110.298 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' TRP . . . . . 0.614 ' CZ3' HD11 ' A' ' 26' ' ' LEU . 45.4 t90 -131.52 -48.27 0.98 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.504 1.127 . . . . 0.0 107.976 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.614 HD11 ' CZ3' ' A' ' 25' ' ' TRP . 1.6 mm? -71.86 -28.24 63.41 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.455 1.097 . . . . 0.0 109.283 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . 0.479 ' O ' ' CG ' ' A' ' 27' ' ' MET . 2.1 ptt? 179.86 83.29 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 0.0 110.966 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' ASN . . . . . 0.416 ' O ' ' C ' ' A' ' 29' ' ' THR . 48.9 t-20 -66.35 -58.85 4.43 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.518 1.136 . . . . 0.0 109.332 179.96 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . 0.416 ' C ' ' O ' ' A' ' 28' ' ' ASN . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.503 1.127 . . . . 0.0 110.371 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 42.9 m-70 . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.617 -0.512 . . . . 0.0 109.617 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.2 t -69.52 -58.69 3.64 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 0.0 109.967 -179.972 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 2.0 tt0 -158.62 112.16 2.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.578 1.174 . . . . 0.0 110.328 179.958 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 140.19 62.07 0.04 OUTLIER Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.568 1.167 . . . . 0.0 110.961 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.549 ' O ' ' CE1' ' A' ' 10' ' ' TYR . 63.2 p -39.22 159.02 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.438 0.728 . . . . 0.0 110.415 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 4.1 t80 -88.01 -50.13 6.61 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 110.949 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 3.0 t -45.44 159.94 0.05 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.49 1.119 . . . . 0.0 110.354 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER 65.85 169.98 0.22 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.439 1.087 . . . . 0.0 110.005 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . 0.574 ' O ' ' CD2' ' A' ' 10' ' ' TYR . 1.1 m-20 -41.5 112.32 0.3 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.555 1.159 . . . . 0.0 109.337 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . 0.574 ' CD2' ' O ' ' A' ' 9' ' ' ASP . 4.0 m-85 -164.02 107.04 0.94 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.492 1.12 . . . . 0.0 110.989 -179.921 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.538 ' CB ' ' O ' ' A' ' 10' ' ' TYR . 1.2 m 155.84 -54.97 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.528 1.143 . . . . 0.0 109.982 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.44 ' C ' ' O ' ' A' ' 11' ' ' SER . 0.3 OUTLIER -36.91 -56.65 0.86 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.465 1.103 . . . . 0.0 109.272 179.99 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' TYR . . . . . 0.512 ' CD2' ' O ' ' A' ' 13' ' ' TYR . 40.3 p90 -120.3 54.18 1.06 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.483 1.114 . . . . 0.0 111.022 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.477 HD12 ' HA ' ' A' ' 14' ' ' LEU . 6.2 tp -68.98 133.98 48.88 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.502 1.126 . . . . 0.0 109.337 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -53.66 160.78 1.23 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.435 1.085 . . . . 0.0 109.292 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 53.0 m 62.76 119.43 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 109.988 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 1.1 ttt85 -144.43 -56.3 0.35 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.549 1.155 . . . . 0.0 110.297 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.499 ' O ' ' CB ' ' A' ' 22' ' ' PHE . 0.0 OUTLIER -44.12 -58.05 3.06 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.144 . . . . 0.0 110.282 -180.0 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . 0.558 ' HB1' ' CG2' ' A' ' 23' ' ' VAL . . . -62.12 -138.88 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.535 1.147 . . . . 0.0 109.318 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.75 ' N ' HG23 ' A' ' 23' ' ' VAL . 7.2 tt0 70.66 -133.91 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.465 1.103 . . . . 0.0 110.295 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . 0.406 ' H ' ' CG ' ' A' ' 20' ' ' GLN . 0.5 OUTLIER -52.01 -20.17 2.26 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.526 1.141 . . . . 0.0 109.307 -179.963 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' PHE . . . . . 0.546 ' O ' HD22 ' A' ' 26' ' ' LEU . 0.1 OUTLIER -78.49 -23.98 46.12 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.501 1.126 . . . . 0.0 111.022 179.971 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' VAL . . . . . 0.75 HG23 ' N ' ' A' ' 20' ' ' GLN . 95.9 t -55.82 -18.88 5.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.473 1.108 . . . . 0.0 109.299 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 13.6 mt-30 -79.78 11.54 3.17 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.493 1.121 . . . . 0.0 110.276 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' TRP . . . . . 0.645 ' CE3' HD13 ' A' ' 26' ' ' LEU . 39.4 t90 -128.25 -49.24 1.31 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.489 1.118 . . . . 0.0 107.994 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.653 ' H ' HD22 ' A' ' 26' ' ' LEU . 1.4 mm? -69.44 -17.96 63.69 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.459 1.099 . . . . 0.0 109.228 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . 0.422 ' CG ' ' O ' ' A' ' 26' ' ' LEU . 8.5 mtm -167.87 58.44 0.07 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.493 1.121 . . . . 0.0 111.008 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' ASN . . . . . 0.423 ' O ' ' C ' ' A' ' 29' ' ' THR . 6.0 t-20 -40.77 157.66 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.533 1.146 . . . . 0.0 109.269 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . 0.423 ' C ' ' O ' ' A' ' 28' ' ' ASN . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.529 1.143 . . . . 0.0 110.403 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 1.8 t-160 . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.564 -0.532 . . . . 0.0 109.564 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 75.5 -57.71 0.58 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 0.0 109.99 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 1.4 mt-30 -99.34 150.74 21.83 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.453 1.096 . . . . 0.0 110.326 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -78.45 74.92 2.02 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.514 1.134 . . . . 0.0 110.954 -179.94 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 2.1 p -41.39 159.84 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 0.788 . . . . 0.0 110.433 179.968 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.416 ' CD1' ' N ' ' A' ' 7' ' ' THR . 3.3 p90 -46.01 -44.29 15.01 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.483 1.114 . . . . 0.0 110.978 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.416 ' N ' ' CD1' ' A' ' 6' ' ' PHE . 4.8 t -44.6 154.36 0.13 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.537 1.148 . . . . 0.0 110.425 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 57.2 p 40.97 61.59 1.68 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.541 1.151 . . . . 0.0 110.028 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 1.9 t0 176.22 -52.74 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.464 1.102 . . . . 0.0 109.319 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . 0.44 ' O ' ' CB ' ' A' ' 11' ' ' SER . 5.9 p90 -54.5 -175.07 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 111.008 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.44 ' CB ' ' O ' ' A' ' 10' ' ' TYR . 1.6 m 81.18 87.87 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 110.0 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 76.97 15.87 1.85 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.473 1.108 . . . . 0.0 109.286 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 0.6 OUTLIER -153.43 41.05 0.53 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.111 . . . . 0.0 110.995 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 27.9 mt -105.83 80.65 1.56 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.124 . . . . 0.0 109.292 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -57.76 134.02 55.89 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.521 1.138 . . . . 0.0 109.336 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 46.9 t -142.78 70.42 1.32 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.128 . . . . 0.0 109.997 -179.958 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 41.04 36.61 0.46 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 110.307 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -47.09 -56.02 7.3 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.137 . . . . 0.0 110.308 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . 0.457 ' HB1' ' CG2' ' A' ' 23' ' ' VAL . . . -62.3 -133.86 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.49 1.119 . . . . 0.0 109.271 -179.96 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.404 ' CB ' ' O ' ' A' ' 19' ' ' ALA . 7.9 tm0? 79.23 10.9 1.47 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.493 1.121 . . . . 0.0 110.264 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -135.6 -44.5 0.68 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.288 -179.97 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' PHE . . . . . 0.504 ' O ' ' CD2' ' A' ' 26' ' ' LEU . 5.4 m-85 -104.75 -12.39 16.35 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 0.0 111.027 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' VAL . . . . . 0.476 HG13 ' CB ' ' A' ' 28' ' ' ASN . 54.1 t -97.19 -17.91 6.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.55 1.156 . . . . 0.0 109.274 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 2.7 mt-30 -74.88 4.7 6.04 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.529 1.143 . . . . 0.0 110.3 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' TRP . . . . . 0.615 ' CE3' HD13 ' A' ' 26' ' ' LEU . 37.5 t90 -110.83 -52.8 2.76 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.49 1.119 . . . . 0.0 108.005 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.615 HD13 ' CE3' ' A' ' 25' ' ' TRP . 1.6 mm? -66.06 -11.46 48.7 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.472 1.108 . . . . 0.0 109.289 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 28.7 mmt 60.49 74.47 0.44 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 0.0 110.981 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' ASN . . . . . 0.476 ' CB ' HG13 ' A' ' 23' ' ' VAL . 2.4 t30 -120.01 -42.34 2.6 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.453 1.096 . . . . 0.0 109.299 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . 0.409 ' C ' ' O ' ' A' ' 28' ' ' ASN . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.474 1.109 . . . . 0.0 110.386 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.559 -0.534 . . . . 0.0 109.559 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -103.69 -57.41 2.04 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.482 1.114 . . . . 0.0 109.98 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 179.32 74.28 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 110.288 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . 0.4 ' O ' ' O ' ' A' ' 5' ' ' THR . . . -174.86 59.38 0.12 Allowed Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.511 1.132 . . . . 0.0 111.001 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.4 ' O ' ' O ' ' A' ' 4' ' ' GLY . 63.0 p -39.25 159.05 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 0.772 . . . . 0.0 110.37 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.591 ' O ' ' CD1' ' A' ' 10' ' ' TYR . 22.0 p90 -102.18 -41.15 6.49 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.508 1.13 . . . . 0.0 110.987 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.46 ' N ' ' CD1' ' A' ' 6' ' ' PHE . 3.0 t -45.59 155.6 0.15 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.55 1.156 . . . . 0.0 110.372 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 44.4 t 62.41 145.22 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.434 1.084 . . . . 0.0 109.966 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -41.75 112.08 0.29 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 109.266 179.952 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . 0.591 ' CD1' ' O ' ' A' ' 6' ' ' PHE . 3.7 p90 -142.28 178.96 7.21 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.115 . . . . 0.0 110.996 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.5 ' O ' ' CB ' ' A' ' 12' ' ' LYS . 0.3 OUTLIER 74.02 75.74 0.12 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.14 . . . . 0.0 110.049 -179.975 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.5 ' CB ' ' O ' ' A' ' 11' ' ' SER . 0.0 OUTLIER 163.55 -40.75 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.499 1.125 . . . . 0.0 109.297 -179.977 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 8.9 t80 -83.68 -38.37 21.56 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.5 1.125 . . . . 0.0 111.02 -179.96 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.656 ' H ' HD13 ' A' ' 14' ' ' LEU . 0.0 OUTLIER -92.94 -176.03 4.07 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.542 1.151 . . . . 0.0 109.334 179.953 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . 0.411 ' C ' ' O ' ' A' ' 14' ' ' LEU . 1.2 t70 -39.56 157.81 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.493 1.121 . . . . 0.0 109.312 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 87.8 p -155.73 64.55 0.59 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.494 1.121 . . . . 0.0 110.021 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 39.9 mtt-85 -96.02 -41.64 8.65 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.545 1.153 . . . . 0.0 110.278 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -49.23 -59.6 3.54 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.471 1.107 . . . . 0.0 110.266 -179.96 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . 0.739 ' HB1' HG22 ' A' ' 23' ' ' VAL . . . -62.01 -136.93 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.533 1.145 . . . . 0.0 109.334 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.474 ' O ' ' CB ' ' A' ' 21' ' ' ASP . 0.0 OUTLIER 57.57 115.47 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.513 1.133 . . . . 0.0 110.339 -179.988 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . 0.474 ' CB ' ' O ' ' A' ' 20' ' ' GLN . 0.8 OUTLIER 79.95 -50.84 0.37 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.519 1.137 . . . . 0.0 109.308 -179.984 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' PHE . . . . . 0.623 ' O ' HD22 ' A' ' 26' ' ' LEU . 0.4 OUTLIER -70.35 -23.04 62.73 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 0.0 111.049 179.95 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' VAL . . . . . 0.739 HG22 ' HB1' ' A' ' 19' ' ' ALA . 4.1 t -57.85 -20.56 14.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 109.322 -179.972 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 25.1 mt-30 -79.68 10.43 4.03 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.522 1.139 . . . . 0.0 110.287 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' TRP . . . . . 0.668 ' CE3' HD13 ' A' ' 26' ' ' LEU . 44.0 t90 -121.45 -47.2 2.24 Favored 'General case' 0 C--N 1.325 -0.463 0 N-CA-C 107.98 -1.118 . . . . 0.0 107.98 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.669 HD22 ' H ' ' A' ' 26' ' ' LEU . 1.4 mm? -67.89 -46.05 72.72 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.539 1.149 . . . . 0.0 109.28 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 2.8 ptt? 173.05 89.29 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.525 1.141 . . . . 0.0 110.958 179.983 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' ASN . . . . . 0.727 ' HB2' HG12 ' A' ' 23' ' ' VAL . 13.1 t30 -180.0 156.11 0.63 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 109.317 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . 0.462 HG23 ' ND2' ' A' ' 28' ' ' ASN . 44.0 p . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.469 1.105 . . . . 0.0 110.4 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 4.5 p-80 . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 109.607 -0.516 . . . . 0.0 109.607 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -50.09 145.24 6.02 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.47 1.106 . . . . 0.0 110.007 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 14.7 pt20 -90.19 116.19 27.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.55 1.156 . . . . 0.0 110.304 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 139.19 70.55 0.04 OUTLIER Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.519 1.137 . . . . 0.0 111.01 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 10.9 p -41.65 160.47 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 0.764 . . . . 0.0 110.372 -179.95 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 43.6 t80 -72.79 -65.37 0.8 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.544 1.152 . . . . 0.0 111.035 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 3.1 t -45.18 130.21 7.88 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.512 1.133 . . . . 0.0 110.456 179.944 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 179.66 92.93 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.473 1.108 . . . . 0.0 110.018 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 3.6 t70 53.43 21.05 2.24 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 0.0 109.3 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . 0.532 ' O ' ' CB ' ' A' ' 11' ' ' SER . 1.0 OUTLIER -76.19 177.19 7.38 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.432 1.082 . . . . 0.0 111.02 179.972 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.532 ' CB ' ' O ' ' A' ' 10' ' ' TYR . 0.5 OUTLIER 88.83 -37.44 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.547 1.154 . . . . 0.0 109.99 -180.0 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.441 ' C ' ' O ' ' A' ' 11' ' ' SER . 6.6 mttt -36.94 -54.45 0.94 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 109.318 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 38.7 m-85 -68.28 -62.27 1.47 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.474 1.109 . . . . 0.0 111.039 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.815 HD13 ' HG2' ' A' ' 17' ' ' ARG . 0.1 OUTLIER -98.13 118.72 35.37 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.11 . . . . 0.0 109.318 179.969 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 4.8 p-10 -107.53 86.35 2.29 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.128 . . . . 0.0 109.298 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 12.8 m 39.66 74.08 0.1 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.551 1.157 . . . . 0.0 110.018 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . 0.815 ' HG2' HD13 ' A' ' 14' ' ' LEU . 1.5 ptm180 -95.01 -19.27 20.33 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.542 1.151 . . . . 0.0 110.318 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 3.2 mtp180 -57.48 -73.73 0.07 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.53 1.144 . . . . 0.0 110.31 179.955 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . 0.409 ' HB1' HG23 ' A' ' 23' ' ' VAL . . . -87.78 132.19 34.24 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 0.0 109.326 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 13.8 tt0 -144.99 14.41 1.5 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.139 . . . . 0.0 110.302 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -138.16 -41.82 0.52 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 0.0 109.294 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' PHE . . . . . 0.635 ' O ' HD22 ' A' ' 26' ' ' LEU . 0.5 OUTLIER -78.64 -24.65 45.14 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.12 . . . . 0.0 110.961 -179.97 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' VAL . . . . . 0.409 HG23 ' HB1' ' A' ' 19' ' ' ALA . 20.8 t -61.61 -17.59 17.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.524 1.14 . . . . 0.0 109.296 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 5.4 mt-30 -79.87 11.58 3.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 110.321 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' TRP . . . . . 0.65 ' CE3' HD13 ' A' ' 26' ' ' LEU . 38.5 t90 -128.7 -49.94 1.25 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.515 1.135 . . . . 0.0 107.999 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.65 HD13 ' CE3' ' A' ' 25' ' ' TRP . 1.4 mm? -69.19 -24.88 64.1 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.526 1.141 . . . . 0.0 109.258 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . 0.403 ' CG ' ' O ' ' A' ' 26' ' ' LEU . 8.1 mtm -167.5 72.34 0.11 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 111.008 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 36.5 t30 -68.45 -54.39 17.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 109.282 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 19.7 p . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 110.4 -179.971 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 109.61 -0.515 . . . . 0.0 109.61 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 56.8 m -54.82 123.76 14.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.535 1.147 . . . . 0.0 110.04 179.973 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 16.8 mt-30 -114.59 69.36 0.71 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 110.286 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -72.51 -125.91 0.08 OUTLIER Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.487 1.117 . . . . 0.0 111.018 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 12.6 p -40.96 159.25 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.459 0.741 . . . . 0.0 110.425 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 38.8 m-85 -67.24 -64.32 0.88 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.121 . . . . 0.0 111.05 179.966 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.511 ' O ' HG23 ' A' ' 7' ' ' THR . 4.4 t -42.23 108.67 0.1 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.462 1.101 . . . . 0.0 110.406 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . 0.44 ' O ' ' N ' ' A' ' 10' ' ' TYR . 7.5 t -178.89 137.15 0.14 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 109.952 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . 0.414 ' CG ' ' N ' ' A' ' 10' ' ' TYR . 2.9 t0 60.58 -84.84 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.438 1.086 . . . . 0.0 109.282 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . 0.587 ' CD1' ' C ' ' A' ' 10' ' ' TYR . 0.6 OUTLIER -40.68 138.55 0.96 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.108 . . . . 0.0 111.032 -179.997 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.548 ' CB ' ' O ' ' A' ' 10' ' ' TYR . 1.4 m 155.92 92.27 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.46 1.1 . . . . 0.0 109.988 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 72.58 -59.84 0.55 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.109 . . . . 0.0 109.277 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 6.7 m-85 -39.22 -33.28 0.13 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.545 1.153 . . . . 0.0 111.032 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 4.4 mt -40.65 152.14 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 109.305 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 4.4 t0 -111.44 92.96 4.24 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.535 1.147 . . . . 0.0 109.311 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 59.3 m -58.49 177.82 0.12 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.121 . . . . 0.0 110.015 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 64.8 mtt180 -156.74 55.69 0.54 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 0.0 110.326 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.407 ' O ' ' O ' ' A' ' 19' ' ' ALA . 2.3 mtp85 -51.45 -61.91 1.95 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.417 1.073 . . . . 0.0 110.311 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . 0.512 ' CB ' ' CG2' ' A' ' 23' ' ' VAL . . . -62.01 -138.62 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.477 1.111 . . . . 0.0 109.277 179.963 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.423 ' O ' ' O ' ' A' ' 19' ' ' ALA . 0.3 OUTLIER 58.77 118.46 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.128 . . . . 0.0 110.289 -179.995 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 4.5 t0 54.46 17.57 1.65 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 109.293 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' PHE . . . . . 0.418 ' O ' HD22 ' A' ' 26' ' ' LEU . 5.1 m-85 -136.1 -45.65 0.64 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.481 1.113 . . . . 0.0 111.021 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' VAL . . . . . 0.512 ' CG2' ' CB ' ' A' ' 19' ' ' ALA . 3.8 t -72.65 -17.18 18.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.478 1.111 . . . . 0.0 109.304 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . 0.4 ' HA ' ' C ' ' A' ' 28' ' ' ASN . 1.5 tt0 -80.29 17.92 0.97 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 110.323 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' TRP . . . . . 0.579 ' CZ3' HD11 ' A' ' 26' ' ' LEU . 43.0 t90 -132.4 -49.95 0.92 Allowed 'General case' 0 C--N 1.325 -0.473 0 N-CA-C 108.007 -1.108 . . . . 0.0 108.007 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.579 HD11 ' CZ3' ' A' ' 25' ' ' TRP . 1.6 mm? -68.37 -9.4 47.88 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.478 1.111 . . . . 0.0 109.358 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . 0.433 ' O ' ' C ' ' A' ' 28' ' ' ASN . 10.0 ptp -174.15 32.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.509 1.13 . . . . 0.0 110.981 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' ASN . . . . . 0.433 ' C ' ' O ' ' A' ' 27' ' ' MET . 12.5 t30 37.92 -155.85 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.501 1.126 . . . . 0.0 109.258 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . 0.405 ' C ' ' O ' ' A' ' 28' ' ' ASN . 2.0 p . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.454 1.096 . . . . 0.0 110.402 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 1.9 t60 . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.59 -0.522 . . . . 0.0 109.59 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 44.62 90.69 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.141 . . . . 0.0 109.995 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 2.0 tt0 -173.48 123.93 0.38 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.118 . . . . 0.0 110.314 -179.997 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . 0.459 ' O ' ' O ' ' A' ' 5' ' ' THR . . . 121.06 72.75 0.31 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.515 1.134 . . . . 0.0 110.997 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.459 ' O ' ' O ' ' A' ' 4' ' ' GLY . 26.5 p 52.9 166.36 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.436 0.727 . . . . 0.0 110.365 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 11.3 m-85 -104.55 -42.91 5.3 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 110.984 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 2.9 t -46.15 172.02 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.122 . . . . 0.0 110.422 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . 0.447 ' O ' ' N ' ' A' ' 10' ' ' TYR . 37.5 t 65.88 -179.61 0.2 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 0.0 109.964 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 1.4 t70 60.34 -84.33 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.483 1.114 . . . . 0.0 109.291 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . 0.644 ' CD1' ' N ' ' A' ' 11' ' ' SER . 1.4 p90 -63.27 -39.77 95.51 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.522 1.139 . . . . 0.0 110.986 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.644 ' N ' ' CD1' ' A' ' 10' ' ' TYR . 0.4 OUTLIER -35.86 -50.56 0.66 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 110.041 179.993 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.439 ' C ' ' O ' ' A' ' 11' ' ' SER . 8.0 mttt -36.86 -52.34 0.92 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 1.132 . . . . 0.0 109.293 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' TYR . . . . . 0.405 ' N ' ' O ' ' A' ' 10' ' ' TYR . 64.4 m-85 -77.56 -47.93 18.23 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.517 1.136 . . . . 0.0 110.958 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 1.4 mt 57.84 71.29 0.59 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.442 1.088 . . . . 0.0 109.341 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 9.3 t0 -178.69 -53.91 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.13 . . . . 0.0 109.314 -179.962 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 3.7 m 56.84 102.52 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.51 1.131 . . . . 0.0 110.029 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -167.08 -55.5 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.535 1.147 . . . . 0.0 110.35 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.501 ' O ' ' CB ' ' A' ' 22' ' ' PHE . 12.0 mmt85 -51.03 -57.13 9.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.537 1.148 . . . . 0.0 110.308 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . 0.553 ' HB1' ' CG2' ' A' ' 23' ' ' VAL . . . -62.11 -138.83 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.477 1.11 . . . . 0.0 109.284 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.741 ' N ' HG23 ' A' ' 23' ' ' VAL . 1.4 tp60 70.61 -133.89 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.434 1.084 . . . . 0.0 110.257 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . 0.407 ' H ' ' CG ' ' A' ' 20' ' ' GLN . 1.3 m-20 -51.89 -20.27 2.2 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.473 1.108 . . . . 0.0 109.315 179.986 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' PHE . . . . . 0.566 ' O ' HD22 ' A' ' 26' ' ' LEU . 0.1 OUTLIER -78.38 -24.32 46.39 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 0.0 110.973 -179.995 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' VAL . . . . . 0.741 HG23 ' N ' ' A' ' 20' ' ' GLN . 98.8 t -55.44 -19.15 5.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 109.318 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -79.74 11.27 3.3 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.119 . . . . 0.0 110.371 179.96 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' TRP . . . . . 0.67 ' CE3' HD13 ' A' ' 26' ' ' LEU . 40.9 t90 -127.61 -49.31 1.39 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.476 1.11 . . . . 0.0 108.026 179.961 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.67 HD13 ' CE3' ' A' ' 25' ' ' TRP . 1.4 mm? -67.99 -14.64 63.12 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.13 . . . . 0.0 109.26 -179.961 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 1.3 mtm 72.25 83.76 0.13 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.474 1.109 . . . . 0.0 111.006 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 28' ' ' ASN . . . . . 0.518 ' CG ' HG11 ' A' ' 23' ' ' VAL . 4.2 t-20 -40.94 -48.04 3.09 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.447 1.092 . . . . 0.0 109.324 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 25.4 p . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.527 1.142 . . . . 0.0 110.375 179.951 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 23.2 m170 . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.588 -0.523 . . . . 0.0 109.588 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -179.85 171.77 1.13 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.498 1.124 . . . . 0.0 110.0 179.952 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER 66.1 122.65 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 110.283 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . 0.477 ' O ' ' OG1' ' A' ' 5' ' ' THR . . . -122.74 -67.02 0.22 Allowed Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.452 1.095 . . . . 0.0 110.975 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.477 ' OG1' ' O ' ' A' ' 4' ' ' GLY . 31.1 p 52.47 166.76 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.504 0.767 . . . . 0.0 110.396 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.578 ' O ' ' CD2' ' A' ' 10' ' ' TYR . 8.3 t80 -92.16 -40.18 11.16 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.521 1.138 . . . . 0.0 111.003 179.961 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.445 ' O ' ' N ' ' A' ' 9' ' ' ASP . 2.9 t -47.15 174.24 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.475 1.109 . . . . 0.0 110.389 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . 0.4 ' C ' ' O ' ' A' ' 7' ' ' THR . 0.4 OUTLIER -39.3 97.35 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.538 1.149 . . . . 0.0 109.982 179.997 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . 0.445 ' N ' ' O ' ' A' ' 7' ' ' THR . 17.6 t0 -171.65 -45.44 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 0.0 109.298 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . 0.578 ' CD2' ' O ' ' A' ' 6' ' ' PHE . 0.2 OUTLIER -45.74 172.18 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.515 1.134 . . . . 0.0 110.941 -179.93 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.539 ' CB ' ' O ' ' A' ' 10' ' ' TYR . 0.5 OUTLIER 155.85 -59.03 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.524 1.14 . . . . 0.0 109.962 179.979 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.443 ' C ' ' O ' ' A' ' 11' ' ' SER . 0.7 OUTLIER -36.92 -56.94 0.85 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.47 1.106 . . . . 0.0 109.326 179.979 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 72.8 m-85 -65.34 -57.5 8.24 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.561 1.163 . . . . 0.0 110.993 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 4.5 mm? -44.9 122.55 3.3 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.487 1.117 . . . . 0.0 109.296 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 2.9 t0 -158.55 167.71 28.88 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.476 1.11 . . . . 0.0 109.289 179.965 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 30.5 t -39.69 134.65 1.32 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 0.0 109.971 -179.965 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -178.52 -54.46 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.513 1.133 . . . . 0.0 110.322 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.501 ' O ' ' CB ' ' A' ' 22' ' ' PHE . 0.4 OUTLIER -42.2 -55.84 3.13 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.524 1.14 . . . . 0.0 110.331 -180.0 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . 0.564 ' HB1' ' CG2' ' A' ' 23' ' ' VAL . . . -62.06 -138.95 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.572 1.17 . . . . 0.0 109.307 179.963 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.756 ' N ' HG23 ' A' ' 23' ' ' VAL . 8.7 tp60 70.64 -133.85 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.534 1.146 . . . . 0.0 110.314 -179.951 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . 0.406 ' H ' ' CG ' ' A' ' 20' ' ' GLN . 50.7 t0 -51.91 -20.28 2.22 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.46 1.1 . . . . 0.0 109.338 179.965 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' PHE . . . . . 0.64 ' O ' HD22 ' A' ' 26' ' ' LEU . 0.1 OUTLIER -78.49 -24.11 46.06 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.121 . . . . 0.0 110.996 -179.999 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' VAL . . . . . 0.756 HG23 ' N ' ' A' ' 20' ' ' GLN . 95.1 t -55.6 -18.99 5.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 109.31 179.951 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -80.53 12.57 2.97 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.542 1.151 . . . . 0.0 110.277 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' TRP . . . . . 0.646 ' CE3' HD13 ' A' ' 26' ' ' LEU . 39.8 t90 -133.41 -48.54 0.84 Allowed 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 108.021 -1.103 . . . . 0.0 108.021 179.96 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.646 HD13 ' CE3' ' A' ' 25' ' ' TRP . 1.4 mm? -70.52 -28.16 64.73 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 0.0 109.373 179.934 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 10.4 mtm -167.48 72.9 0.12 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 111.007 179.965 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 51.6 p-10 -77.21 161.19 28.37 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.443 1.089 . . . . 0.0 109.282 -179.958 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 25.3 p . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.484 1.115 . . . . 0.0 110.389 -179.977 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 6.7 t-80 . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 109.603 -0.517 . . . . 0.0 109.603 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -106.54 155.25 19.8 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.547 1.154 . . . . 0.0 109.979 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 3.8 mt-30 55.78 170.53 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 110.276 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -95.15 60.35 1.62 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.516 1.135 . . . . 0.0 110.96 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 74.9 p -39.26 159.04 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.517 0.775 . . . . 0.0 110.379 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.401 ' CD1' ' N ' ' A' ' 6' ' ' PHE . 0.6 OUTLIER -118.92 46.65 1.82 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.551 1.157 . . . . 0.0 111.021 179.965 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 4.0 t -147.77 -179.09 6.64 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 0.0 110.411 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 10.8 t 60.12 174.34 0.09 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.149 . . . . 0.0 109.982 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 11.0 m-20 -42.36 105.69 0.05 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.116 . . . . 0.0 109.323 180.0 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 11.2 p90 -139.69 -168.52 2.51 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 0.0 110.994 -179.978 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.417 ' O ' ' HB3' ' A' ' 12' ' ' LYS . 24.1 p 62.55 60.48 1.35 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.53 1.144 . . . . 0.0 109.975 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.417 ' HB3' ' O ' ' A' ' 11' ' ' SER . 0.0 OUTLIER 170.47 -46.61 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.115 . . . . 0.0 109.307 -179.983 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 3.6 m-85 -106.22 61.85 0.65 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 111.001 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 59.8 mt -114.17 174.91 5.71 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.506 1.128 . . . . 0.0 109.288 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 6.1 m-20 -51.7 -55.81 17.38 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.471 1.107 . . . . 0.0 109.295 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 1.1 m 53.2 102.2 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.496 1.122 . . . . 0.0 109.969 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -45.39 -49.59 13.03 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.466 1.103 . . . . 0.0 110.297 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.444 ' O ' ' CB ' ' A' ' 22' ' ' PHE . 0.0 OUTLIER -45.97 -59.42 2.85 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 1.12 . . . . 0.0 110.292 179.989 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . 0.562 ' HB1' ' CG2' ' A' ' 23' ' ' VAL . . . -62.21 -138.75 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 109.261 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.747 ' N ' HG23 ' A' ' 23' ' ' VAL . 2.1 tp60 71.38 -134.01 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.54 1.15 . . . . 0.0 110.31 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 78.9 m-20 -51.96 -20.19 2.22 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.517 1.136 . . . . 0.0 109.344 179.966 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' PHE . . . . . 0.444 ' CB ' ' O ' ' A' ' 18' ' ' ARG . 0.1 OUTLIER -78.32 -23.99 46.82 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.497 1.123 . . . . 0.0 110.989 179.994 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' VAL . . . . . 0.747 HG23 ' N ' ' A' ' 20' ' ' GLN . 99.3 t -55.73 -18.84 5.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.491 1.119 . . . . 0.0 109.331 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 1.6 mt-30 -79.42 11.16 3.15 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.545 1.153 . . . . 0.0 110.293 179.967 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' TRP . . . . . 0.612 ' CZ3' HD11 ' A' ' 26' ' ' LEU . 43.0 t90 -130.44 -49.77 1.08 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.548 1.155 . . . . 0.0 107.974 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.612 HD11 ' CZ3' ' A' ' 25' ' ' TRP . 1.5 mm? -71.86 -28.25 63.42 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 0.0 109.301 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 26.0 mmt -150.74 53.94 0.88 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.131 . . . . 0.0 111.01 179.983 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 36.4 t-20 -58.65 -60.51 3.71 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.46 1.1 . . . . 0.0 109.274 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 22.7 p . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.438 1.086 . . . . 0.0 110.372 -179.97 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 7.3 m170 . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.602 -0.518 . . . . 0.0 109.602 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -136.26 118.34 15.41 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.454 1.096 . . . . 0.0 109.98 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 7.3 mt-30 -126.32 74.13 1.43 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.454 1.096 . . . . 0.0 110.311 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 142.99 126.59 2.06 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.536 1.148 . . . . 0.0 111.004 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.588 ' OG1' ' CE1' ' A' ' 10' ' ' TYR . 68.9 p -39.2 159.12 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.532 0.784 . . . . 0.0 110.402 -179.963 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.595 ' CD2' ' O ' ' A' ' 6' ' ' PHE . 5.7 p90 -117.29 37.63 3.81 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 110.98 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 4.1 t -147.63 160.33 42.79 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 110.358 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 23.8 t 65.2 170.02 0.2 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 0.0 110.0 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 2.6 p30 -40.67 115.81 0.62 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 109.31 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . 0.588 ' CE1' ' OG1' ' A' ' 5' ' ' THR . 0.2 OUTLIER -152.01 158.24 42.81 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.534 1.146 . . . . 0.0 111.034 179.966 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.519 ' O ' ' CB ' ' A' ' 12' ' ' LYS . 0.3 OUTLIER 84.91 90.26 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.537 1.148 . . . . 0.0 109.991 179.993 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.519 ' CB ' ' O ' ' A' ' 11' ' ' SER . 0.1 OUTLIER 162.53 -34.76 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.516 1.135 . . . . 0.0 109.262 -179.97 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' TYR . . . . . 0.606 ' CD2' ' O ' ' A' ' 13' ' ' TYR . 40.2 p90 -126.59 105.9 9.04 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 111.014 180.0 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 19.3 mt -147.14 140.64 25.54 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.452 1.095 . . . . 0.0 109.31 179.976 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 19.8 t0 56.99 94.03 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 109.313 179.978 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 22.9 t -97.68 90.98 5.18 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.479 1.112 . . . . 0.0 109.989 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 21.2 ttt-85 -172.18 -40.09 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.565 1.166 . . . . 0.0 110.262 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -57.06 -73.47 0.07 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.113 . . . . 0.0 110.347 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . 1.061 ' HB1' ' CG2' ' A' ' 23' ' ' VAL . . . -74.15 132.75 42.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.459 1.099 . . . . 0.0 109.295 179.967 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.526 ' O ' ' CB ' ' A' ' 21' ' ' ASP . 0.2 OUTLIER 178.54 103.0 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 110.296 179.994 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . 0.526 ' CB ' ' O ' ' A' ' 20' ' ' GLN . 7.9 t0 84.83 -12.99 0.71 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 109.322 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' PHE . . . . . 0.659 ' O ' HD22 ' A' ' 26' ' ' LEU . 0.1 OUTLIER -99.36 -30.6 12.12 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.461 1.101 . . . . 0.0 110.943 -179.945 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' VAL . . . . . 1.061 ' CG2' ' HB1' ' A' ' 19' ' ' ALA . 96.9 t -59.95 -17.59 13.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 109.284 -179.957 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -80.25 13.58 2.3 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.12 . . . . 0.0 110.32 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' TRP . . . . . 0.646 ' CE3' HD13 ' A' ' 26' ' ' LEU . 39.3 t90 -132.58 -49.74 0.91 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 108.024 -179.972 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.659 HD22 ' O ' ' A' ' 22' ' ' PHE . 1.4 mm? -68.65 -12.65 61.64 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.437 1.085 . . . . 0.0 109.314 179.961 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . 0.45 ' CG ' ' O ' ' A' ' 26' ' ' LEU . 6.5 mtm -167.92 29.92 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.449 1.093 . . . . 0.0 111.018 -179.947 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 28' ' ' ASN . . . . . 0.417 ' C ' ' O ' ' A' ' 27' ' ' MET . 10.5 t30 39.28 -157.21 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 0.0 109.291 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 21.5 p . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 110.361 179.974 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.577 -0.527 . . . . 0.0 109.577 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 70.66 -60.08 0.51 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.525 1.141 . . . . 0.0 109.984 179.971 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER 66.05 147.56 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.133 . . . . 0.0 110.285 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . 0.403 ' O ' ' O ' ' A' ' 5' ' ' THR . . . -92.92 141.49 15.56 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.518 1.136 . . . . 0.0 110.997 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.403 ' O ' ' O ' ' A' ' 4' ' ' GLY . 72.9 p -39.25 159.15 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.533 0.784 . . . . 0.0 110.376 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 27.3 t80 -64.7 -48.28 75.27 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.493 1.121 . . . . 0.0 111.005 179.976 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.443 ' O ' ' N ' ' A' ' 9' ' ' ASP . 2.5 t -47.08 174.17 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.436 1.085 . . . . 0.0 110.382 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 28.8 m -40.49 96.99 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.459 1.1 . . . . 0.0 109.961 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . 0.443 ' N ' ' O ' ' A' ' 7' ' ' THR . 1.6 t70 175.33 -46.66 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.443 1.089 . . . . 0.0 109.32 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . 0.457 ' CE2' ' OG ' ' A' ' 11' ' ' SER . 0.1 OUTLIER -68.44 -161.96 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.131 . . . . 0.0 110.976 -179.996 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.457 ' OG ' ' CE2' ' A' ' 10' ' ' TYR . 24.2 m 51.42 50.29 19.21 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.477 1.111 . . . . 0.0 110.031 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.48 ' O ' ' CB ' ' A' ' 13' ' ' TYR . 0.2 OUTLIER 57.31 18.61 4.42 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.567 1.167 . . . . 0.0 109.316 -179.971 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' TYR . . . . . 0.48 ' CB ' ' O ' ' A' ' 12' ' ' LYS . 0.2 OUTLIER 72.06 24.53 3.19 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.518 1.136 . . . . 0.0 110.995 179.988 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.805 ' C ' HD12 ' A' ' 14' ' ' LEU . 0.5 OUTLIER -78.0 159.85 28.53 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.127 . . . . 0.0 109.265 -179.971 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . 0.456 ' N ' HD12 ' A' ' 14' ' ' LEU . 80.8 m-20 -139.58 -179.16 5.75 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.476 1.11 . . . . 0.0 109.318 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -45.4 113.52 0.6 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.52 1.138 . . . . 0.0 109.995 179.971 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . 0.482 ' O ' ' CB ' ' A' ' 20' ' ' GLN . 0.3 OUTLIER -161.39 -64.6 0.06 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 110.294 179.994 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -57.69 -69.14 0.18 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.501 1.126 . . . . 0.0 110.334 179.964 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . 0.726 ' O ' HG23 ' A' ' 23' ' ' VAL . . . -62.99 -13.43 35.02 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.503 1.127 . . . . 0.0 109.266 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.5 ' O ' ' CB ' ' A' ' 21' ' ' ASP . 5.6 tt0 -44.37 131.73 6.22 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.526 1.141 . . . . 0.0 110.283 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . 0.5 ' CB ' ' O ' ' A' ' 20' ' ' GLN . 10.3 t0 82.59 -51.89 0.19 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.483 1.115 . . . . 0.0 109.249 179.949 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' PHE . . . . . 0.494 ' O ' HD22 ' A' ' 26' ' ' LEU . 1.5 m-85 -59.39 -33.7 71.53 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.467 1.104 . . . . 0.0 111.021 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' VAL . . . . . 0.726 HG23 ' O ' ' A' ' 19' ' ' ALA . 39.6 t -56.77 -18.26 6.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.464 1.103 . . . . 0.0 109.292 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 2.0 tm0? -79.17 10.28 3.73 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.485 1.116 . . . . 0.0 110.242 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' TRP . . . . . 0.682 ' CE3' HD13 ' A' ' 26' ' ' LEU . 41.0 t90 -123.46 -49.95 1.89 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.546 1.154 . . . . 0.0 108.004 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.682 HD13 ' CE3' ' A' ' 25' ' ' TRP . 1.4 mm? -66.4 -13.98 61.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.458 1.099 . . . . 0.0 109.29 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 2.3 mtm 68.88 81.77 0.18 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.425 1.078 . . . . 0.0 111.022 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 28' ' ' ASN . . . . . 0.459 ' HB3' ' CG1' ' A' ' 23' ' ' VAL . 0.4 OUTLIER -39.85 -62.24 0.74 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.467 1.105 . . . . 0.0 109.281 -179.977 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 22.8 p . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 110.413 -179.97 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.591 -0.522 . . . . 0.0 109.591 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 72.2 m -133.8 158.51 43.19 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.112 . . . . 0.0 110.023 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER 67.67 136.33 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.474 1.109 . . . . 0.0 110.291 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -91.03 -119.86 2.28 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.488 1.117 . . . . 0.0 110.996 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 28.4 p -41.93 159.09 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 0.76 . . . . 0.0 110.381 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.52 ' CD1' ' N ' ' A' ' 7' ' ' THR . 15.1 p90 -60.68 -43.97 97.07 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 110.989 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.563 ' O ' HG23 ' A' ' 7' ' ' THR . 5.3 t -50.86 105.55 0.1 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.451 1.095 . . . . 0.0 110.359 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 174.58 49.32 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.475 1.109 . . . . 0.0 110.033 179.967 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER 169.77 -50.54 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.517 1.135 . . . . 0.0 109.289 -179.959 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . 0.493 ' O ' ' CB ' ' A' ' 11' ' ' SER . 57.3 m-85 -47.39 175.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.461 1.1 . . . . 0.0 110.967 -179.96 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.525 ' O ' ' CB ' ' A' ' 12' ' ' LYS . 0.3 OUTLIER 85.12 91.03 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.478 1.111 . . . . 0.0 110.038 -179.96 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.525 ' CB ' ' O ' ' A' ' 11' ' ' SER . 0.3 OUTLIER 89.33 -40.48 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.478 1.111 . . . . 0.0 109.321 -179.974 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 8.5 m-85 -86.86 41.3 0.95 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.547 1.154 . . . . 0.0 111.026 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 3.5 mm? -85.82 115.6 23.57 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.508 1.13 . . . . 0.0 109.282 -179.964 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 30.1 p-10 -43.52 114.02 0.58 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.109 . . . . 0.0 109.295 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 99.5 p 39.8 90.19 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.512 1.133 . . . . 0.0 109.973 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -157.0 50.42 0.47 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 1.122 . . . . 0.0 110.288 179.978 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 1.2 ttt180 -64.53 -65.84 0.62 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.483 1.114 . . . . 0.0 110.323 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -123.8 133.04 53.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.134 . . . . 0.0 109.269 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -147.65 16.79 1.13 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.544 1.153 . . . . 0.0 110.308 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 59.0 t0 -141.72 -42.38 0.36 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.474 1.109 . . . . 0.0 109.307 179.976 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' PHE . . . . . 0.617 ' O ' HD22 ' A' ' 26' ' ' LEU . 19.1 m-85 -78.04 -20.04 53.17 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 110.994 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' VAL . . . . . 0.769 HG12 ' H ' ' A' ' 29' ' ' THR . 38.5 t -64.01 -18.15 22.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.532 1.145 . . . . 0.0 109.309 -179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -78.67 9.54 4.02 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.566 1.166 . . . . 0.0 110.318 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' TRP . . . . . 0.678 ' CE3' HD13 ' A' ' 26' ' ' LEU . 39.6 t90 -121.64 -50.48 2.08 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 108.015 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.681 HD22 ' H ' ' A' ' 26' ' ' LEU . 1.4 mm? -66.89 -11.56 56.4 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.534 1.146 . . . . 0.0 109.262 -179.971 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 3.6 mtm 65.16 78.44 0.28 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.579 1.174 . . . . 0.0 110.988 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 28' ' ' ASN . . . . . 0.618 ' HB2' HG13 ' A' ' 23' ' ' VAL . 0.8 OUTLIER -136.57 -47.05 0.61 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.456 1.097 . . . . 0.0 109.327 179.972 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . 0.769 ' H ' HG12 ' A' ' 23' ' ' VAL . 1.9 m . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.475 1.109 . . . . 0.0 110.372 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 7.0 m80 . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 109.537 -0.542 . . . . 0.0 109.537 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 20.2 t -173.64 -57.52 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.473 1.108 . . . . 0.0 110.041 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -161.17 168.28 24.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 0.0 110.292 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . 0.455 ' O ' ' O ' ' A' ' 5' ' ' THR . . . 128.59 -113.44 1.59 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.519 1.137 . . . . 0.0 111.003 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.455 ' O ' ' O ' ' A' ' 4' ' ' GLY . 25.9 p 52.96 166.18 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 0.763 . . . . 0.0 110.434 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -118.87 -37.54 3.23 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.444 1.09 . . . . 0.0 111.006 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.401 ' O ' ' C ' ' A' ' 8' ' ' SER . 3.0 t -45.41 140.34 3.17 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 0.0 110.387 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . 0.401 ' C ' ' O ' ' A' ' 7' ' ' THR . 84.1 p 39.25 61.06 1.39 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.134 . . . . 0.0 109.982 179.973 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 5.5 t70 -176.23 -55.64 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.543 1.152 . . . . 0.0 109.293 179.968 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . 0.581 ' CD1' ' O ' ' A' ' 10' ' ' TYR . 0.1 OUTLIER -67.63 151.44 47.29 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.125 . . . . 0.0 110.965 -179.958 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.539 ' CB ' ' O ' ' A' ' 10' ' ' TYR . 0.5 OUTLIER 155.89 -65.18 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 109.995 179.99 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.451 ' C ' ' O ' ' A' ' 11' ' ' SER . 0.0 OUTLIER -36.96 -53.73 0.95 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.545 1.153 . . . . 0.0 109.325 -179.999 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 26.0 p90 -94.71 -18.52 21.22 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.456 1.097 . . . . 0.0 111.01 179.964 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 1.2 mt 51.43 92.2 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 109.298 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -58.29 168.51 1.06 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.288 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 57.94 80.56 0.17 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.487 1.117 . . . . 0.0 110.021 -179.955 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -103.35 -52.16 3.07 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.528 1.142 . . . . 0.0 110.321 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.416 ' O ' ' CB ' ' A' ' 22' ' ' PHE . 21.9 mtt180 -51.26 -60.0 3.59 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.552 1.158 . . . . 0.0 110.279 -179.969 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . 0.57 ' HB1' ' CG2' ' A' ' 23' ' ' VAL . . . -62.23 -139.17 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 109.293 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.721 ' N ' HG23 ' A' ' 23' ' ' VAL . 10.7 tt0 72.29 -133.82 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.475 1.11 . . . . 0.0 110.302 -179.963 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . 0.402 ' H ' ' CG ' ' A' ' 20' ' ' GLN . 0.3 OUTLIER -52.05 -20.19 2.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.449 1.093 . . . . 0.0 109.31 -179.983 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' PHE . . . . . 0.538 ' HD1' HD21 ' A' ' 26' ' ' LEU . 0.3 OUTLIER -78.41 -23.99 46.45 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.558 1.161 . . . . 0.0 110.957 -179.975 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' VAL . . . . . 0.721 HG23 ' N ' ' A' ' 20' ' ' GLN . 93.7 t -55.7 -18.95 5.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.493 1.12 . . . . 0.0 109.255 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 5.5 mt-30 -79.02 10.68 3.25 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.523 1.14 . . . . 0.0 110.335 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' TRP . . . . . 0.678 ' CE3' HD13 ' A' ' 26' ' ' LEU . 40.6 t90 -124.33 -49.96 1.79 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 107.988 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.678 HD13 ' CE3' ' A' ' 25' ' ' TRP . 1.4 mm? -66.96 -15.79 63.92 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.489 1.118 . . . . 0.0 109.327 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 2.1 mtm 71.61 83.11 0.14 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.523 1.14 . . . . 0.0 110.941 179.924 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 28' ' ' ASN . . . . . 0.41 ' O ' ' C ' ' A' ' 29' ' ' THR . 18.1 t30 -40.35 -58.26 1.57 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 109.324 179.944 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . 0.41 ' C ' ' O ' ' A' ' 28' ' ' ASN . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.494 1.121 . . . . 0.0 110.375 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 11.8 p80 . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.575 -0.528 . . . . 0.0 109.575 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 24.7 p -69.9 115.38 9.06 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.112 . . . . 0.0 110.029 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 8.3 mm-40 -104.95 82.55 1.88 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.476 1.11 . . . . 0.0 110.323 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . 0.665 ' O ' HG23 ' A' ' 5' ' ' THR . . . 106.94 113.24 3.76 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.517 1.135 . . . . 0.0 111.0 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.665 HG23 ' O ' ' A' ' 4' ' ' GLY . 5.2 p -159.31 160.15 34.81 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.462 0.743 . . . . 0.0 110.4 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 60.0 m-85 -80.62 -64.06 1.27 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.5 1.125 . . . . 0.0 111.007 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 3.1 t -45.37 166.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 0.0 110.401 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . 0.443 ' O ' ' N ' ' A' ' 10' ' ' TYR . 0.7 OUTLIER 52.56 178.99 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.469 1.106 . . . . 0.0 109.974 179.99 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . 0.432 ' CG ' ' N ' ' A' ' 10' ' ' TYR . 0.0 OUTLIER 67.91 -65.99 0.23 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.456 1.098 . . . . 0.0 109.3 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . 0.691 ' CD2' ' CG ' ' A' ' 13' ' ' TYR . 0.0 OUTLIER -86.52 42.25 0.99 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 0.0 110.944 -179.961 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.447 ' C ' ' O ' ' A' ' 10' ' ' TYR . 2.8 t -35.55 -42.71 0.24 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.117 . . . . 0.0 109.974 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.436 ' C ' ' O ' ' A' ' 11' ' ' SER . 6.7 pttt -36.98 -62.77 0.47 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 109.285 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' TYR . . . . . 0.691 ' CG ' ' CD2' ' A' ' 10' ' ' TYR . 3.3 m-85 -41.07 -43.79 2.29 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.49 1.119 . . . . 0.0 110.982 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.441 HD23 ' CE1' ' A' ' 10' ' ' TYR . 2.1 mm? -72.7 155.99 39.41 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.454 1.096 . . . . 0.0 109.281 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -45.62 159.32 0.07 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.456 1.097 . . . . 0.0 109.268 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 52.2 p -84.78 136.13 33.82 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.53 1.144 . . . . 0.0 110.029 179.941 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER 50.25 53.53 12.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.141 . . . . 0.0 110.297 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.404 ' O ' ' O ' ' A' ' 19' ' ' ALA . 0.0 OUTLIER -51.72 -61.43 2.26 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.521 1.138 . . . . 0.0 110.307 179.995 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . 0.704 ' HB1' HG22 ' A' ' 23' ' ' VAL . . . -62.12 -137.27 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.572 1.17 . . . . 0.0 109.297 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.475 ' O ' ' CB ' ' A' ' 21' ' ' ASP . 1.0 OUTLIER 57.26 114.91 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 1.126 . . . . 0.0 110.295 179.999 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . 0.475 ' CB ' ' O ' ' A' ' 20' ' ' GLN . 3.6 t0 80.07 -51.17 0.37 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.451 1.095 . . . . 0.0 109.306 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' PHE . . . . . 0.653 ' O ' HD22 ' A' ' 26' ' ' LEU . 0.1 OUTLIER -70.43 -21.42 62.82 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.504 1.127 . . . . 0.0 111.027 179.946 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' VAL . . . . . 0.704 HG22 ' HB1' ' A' ' 19' ' ' ALA . 5.5 t -58.43 -20.14 15.35 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.471 1.107 . . . . 0.0 109.308 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -79.21 10.72 3.36 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.53 1.144 . . . . 0.0 110.333 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' TRP . . . . . 0.657 ' CE3' HD13 ' A' ' 26' ' ' LEU . 39.3 t90 -127.04 -49.32 1.46 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 108.008 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.657 HD13 ' CE3' ' A' ' 25' ' ' TRP . 1.4 mm? -69.57 -27.09 64.82 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.455 1.097 . . . . 0.0 109.277 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER 179.95 79.12 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.468 1.105 . . . . 0.0 110.975 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 28' ' ' ASN . . . . . 0.423 ' O ' ' C ' ' A' ' 29' ' ' THR . 6.6 p-10 -73.82 -51.09 17.47 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.477 1.111 . . . . 0.0 109.285 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . 0.423 ' C ' ' O ' ' A' ' 28' ' ' ASN . 0.2 OUTLIER . . . . . 0 C--N 1.326 -0.442 0 O-C-N 124.46 1.1 . . . . 0.0 110.457 -179.94 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 8.6 t-160 . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.587 -0.523 . . . . 0.0 109.587 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 33.5 t -131.21 -62.22 0.89 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.469 1.106 . . . . 0.0 110.028 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -149.74 145.93 26.92 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.505 1.128 . . . . 0.0 110.318 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 126.0 -131.61 7.56 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.533 1.145 . . . . 0.0 111.01 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 17.2 p -40.73 160.65 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.496 0.762 . . . . 0.0 110.407 179.973 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -118.21 -38.02 3.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.568 1.168 . . . . 0.0 110.972 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.507 ' CG2' ' O ' ' A' ' 7' ' ' THR . 1.8 t -50.79 111.03 0.48 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.456 1.097 . . . . 0.0 110.382 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . 0.434 ' O ' ' N ' ' A' ' 10' ' ' TYR . 22.9 t -179.32 134.75 0.12 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.475 1.11 . . . . 0.0 110.021 179.948 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . 0.406 ' O ' ' C ' ' A' ' 10' ' ' TYR . 0.0 OUTLIER 69.21 -60.01 0.47 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.51 1.131 . . . . 0.0 109.301 -179.962 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . 0.551 ' O ' ' CB ' ' A' ' 11' ' ' SER . 18.4 m-85 -36.54 155.89 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 110.999 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.586 ' H ' HD13 ' A' ' 14' ' ' LEU . 1.8 t 89.61 93.4 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.516 1.135 . . . . 0.0 109.985 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.463 ' CB ' ' O ' ' A' ' 11' ' ' SER . 0.0 OUTLIER 85.35 -47.44 0.07 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.546 1.154 . . . . 0.0 109.308 -179.983 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 3.6 t80 -89.02 31.2 0.88 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 110.989 179.962 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.586 HD13 ' H ' ' A' ' 11' ' ' SER . 0.5 OUTLIER -142.55 -178.73 5.91 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.508 1.13 . . . . 0.0 109.303 179.977 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -178.28 -42.69 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.518 1.136 . . . . 0.0 109.338 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 19.8 m 59.67 116.11 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.491 1.119 . . . . 0.0 109.948 179.962 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 6.2 mmt180 -126.74 -42.93 1.74 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.123 . . . . 0.0 110.318 179.946 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -53.51 -70.19 0.1 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.507 1.129 . . . . 0.0 110.317 179.972 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -90.32 132.16 35.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.53 1.144 . . . . 0.0 109.35 179.953 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -143.41 13.23 1.77 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 110.281 -179.97 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -136.85 -41.65 0.6 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.459 1.1 . . . . 0.0 109.263 -179.961 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.55 -23.06 56.57 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.467 1.104 . . . . 0.0 110.995 -179.973 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' VAL . . . . . 0.405 ' O ' ' C ' ' A' ' 27' ' ' MET . 22.2 t -61.47 -17.67 17.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.134 . . . . 0.0 109.314 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 2.7 mt-30 -80.96 13.11 2.85 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.475 1.11 . . . . 0.0 110.297 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 25' ' ' TRP . . . . . 0.596 ' CZ3' HD11 ' A' ' 26' ' ' LEU . 44.1 t90 -130.31 -48.81 1.09 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.5 1.125 . . . . 0.0 107.999 -179.938 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.596 HD11 ' CZ3' ' A' ' 25' ' ' TRP . 1.7 mm? -70.66 -34.87 72.48 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.511 1.132 . . . . 0.0 109.292 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . 0.488 ' O ' ' CG ' ' A' ' 27' ' ' MET . 0.2 OUTLIER 179.92 82.72 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.55 1.156 . . . . 0.0 111.009 -179.991 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 47.4 p-10 -64.1 151.1 44.07 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.467 1.105 . . . . 0.0 109.3 179.976 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 20.5 p . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.523 1.139 . . . . 0.0 110.38 179.953 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 66.5 t60 . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.567 -0.531 . . . . 0.0 109.567 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 46.0 m -124.69 134.76 52.75 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.476 1.11 . . . . 0.0 110.017 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -97.99 129.06 44.89 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.126 . . . . 0.0 110.29 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 45.84 74.21 0.24 Allowed Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.522 1.139 . . . . 0.0 111.044 -179.964 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 21.2 p -41.64 158.94 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.46 0.741 . . . . 0.0 110.406 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.561 ' O ' ' CD1' ' A' ' 10' ' ' TYR . 9.0 p90 -55.08 -42.11 72.42 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.465 1.103 . . . . 0.0 111.011 -179.965 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.461 ' N ' ' CD1' ' A' ' 6' ' ' PHE . 3.5 t -45.32 160.74 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.5 1.125 . . . . 0.0 110.369 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 7.8 t 59.36 161.31 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.533 1.146 . . . . 0.0 110.007 -179.956 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 7.1 m-20 -48.68 104.06 0.05 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.13 . . . . 0.0 109.309 -179.973 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . 0.561 ' CD1' ' O ' ' A' ' 6' ' ' PHE . 7.0 p90 -129.68 178.28 6.61 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.519 1.137 . . . . 0.0 111.007 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.537 ' CB ' ' O ' ' A' ' 10' ' ' TYR . 1.3 t 88.73 -37.33 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.516 1.135 . . . . 0.0 110.025 -179.978 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.443 ' C ' ' O ' ' A' ' 11' ' ' SER . 7.6 pttt -36.95 -44.86 0.53 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.504 1.128 . . . . 0.0 109.252 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' TYR . . . . . 0.584 ' CG ' ' N ' ' A' ' 14' ' ' LEU . 31.7 p90 -72.36 -45.53 59.42 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.49 1.119 . . . . 0.0 110.962 -179.956 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.584 ' N ' ' CG ' ' A' ' 13' ' ' TYR . 3.1 mt -40.51 150.18 0.07 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.487 1.117 . . . . 0.0 109.259 -179.97 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 2.7 t70 -172.06 119.11 0.41 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.531 1.144 . . . . 0.0 109.3 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -58.73 106.99 0.46 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.514 1.134 . . . . 0.0 109.986 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER 178.13 -50.13 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.474 1.109 . . . . 0.0 110.317 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.495 ' O ' ' CB ' ' A' ' 22' ' ' PHE . 0.9 OUTLIER -49.87 -56.95 8.5 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 0.0 110.278 -179.991 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . 0.561 ' HB1' ' CG2' ' A' ' 23' ' ' VAL . . . -62.06 -138.95 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.536 1.147 . . . . 0.0 109.317 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.748 ' N ' HG23 ' A' ' 23' ' ' VAL . 0.0 OUTLIER 70.68 -133.78 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.51 1.131 . . . . 0.0 110.271 179.992 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . 0.416 ' H ' ' CG ' ' A' ' 20' ' ' GLN . 7.2 t0 -52.03 -20.14 2.27 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.588 1.18 . . . . 0.0 109.327 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 22' ' ' PHE . . . . . 0.533 ' O ' HD22 ' A' ' 26' ' ' LEU . 0.3 OUTLIER -78.59 -23.94 45.72 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.455 1.097 . . . . 0.0 111.034 179.983 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 23' ' ' VAL . . . . . 0.748 HG23 ' N ' ' A' ' 20' ' ' GLN . 94.6 t -55.77 -19.03 5.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.55 1.156 . . . . 0.0 109.311 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . 0.473 ' HA ' ' CB ' ' A' ' 28' ' ' ASN . 1.2 mt-30 -82.21 18.21 1.46 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 110.284 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 25' ' ' TRP . . . . . 0.617 ' CE3' HD13 ' A' ' 26' ' ' LEU . 35.2 t90 -131.83 -46.43 0.95 Allowed 'General case' 0 C--N 1.325 -0.473 0 N-CA-C 107.997 -1.112 . . . . 0.0 107.997 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.617 HD13 ' CE3' ' A' ' 25' ' ' TRP . 1.8 mm? -62.64 -40.28 96.5 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.465 1.103 . . . . 0.0 109.3 180.0 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . 0.414 ' O ' ' CB ' ' A' ' 28' ' ' ASN . 10.7 mtm -167.48 79.93 0.19 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 110.977 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 28' ' ' ASN . . . . . 0.473 ' CB ' ' HA ' ' A' ' 24' ' ' GLN . 3.5 m-20 162.54 144.54 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.521 1.138 . . . . 0.0 109.301 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . 0.405 ' C ' ' O ' ' A' ' 28' ' ' ASN . 2.1 p . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.555 1.159 . . . . 0.0 110.352 179.957 . . . . . . . . 1 1 . 1 stop_ save_