data_2lor_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 2lor _Structure_validation_residue.Date_analyzed 2016-10-07 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 4.1 m . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.978 -0.379 . . . . 0.0 109.978 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 4.8 mtp180 -69.82 -31.15 68.89 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 110.297 179.953 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 78.1 t -67.55 -45.92 84.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.531 1.144 . . . . 0.0 109.287 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -65.55 -39.59 91.88 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.516 1.135 . . . . 0.0 109.308 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -64.16 -45.76 87.03 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.444 1.09 . . . . 0.0 109.285 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -58.47 -42.37 87.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.462 1.101 . . . . 0.0 109.304 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 90.1 t -63.0 -42.68 97.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 109.274 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -58.87 -40.99 86.01 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.512 1.133 . . . . 0.0 109.298 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -65.59 -21.94 66.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.141 . . . . 0.0 109.289 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.441 1.088 . . . . 0.0 109.302 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 108.3 -1.0 . . . . 0.0 108.3 . . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 4.5 tp60 -71.95 -55.11 8.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.441 1.088 . . . . 0.0 110.272 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 91.7 p -64.63 -26.14 68.26 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 110.028 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 1.8 t-80 -71.36 -48.86 47.54 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.482 1.114 . . . . 0.0 109.612 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -58.8 -52.03 67.46 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.462 1.101 . . . . 0.0 109.27 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 17.7 t80 -57.64 -45.72 85.1 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.484 1.115 . . . . 0.0 110.958 -179.961 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 32' ' ' MET . . . . . . . . . . . . . 25.9 ttt -64.82 -31.07 72.13 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.521 1.138 . . . . 0.0 110.98 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 2.6 tttp -66.77 -48.95 67.48 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 0.0 109.306 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -62.04 -41.07 99.66 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.505 1.128 . . . . 0.0 110.995 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 86.5 t -64.61 -37.43 80.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.488 0.757 . . . . 0.0 109.289 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 16.3 t80 -66.47 -40.39 89.33 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.121 . . . . 0.0 111.037 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 3.5 p -68.73 -35.63 77.37 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 110.38 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 44.9 t80 -71.49 -53.95 12.21 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.534 1.146 . . . . 0.0 110.981 -179.954 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 13.6 p -55.81 -42.1 68.99 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.484 1.115 . . . . 0.0 109.315 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 1.6 t . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 110.403 179.997 . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.021 0 N-CA-C 110.985 -0.846 . . . . 0.0 110.985 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -40.95 -49.1 3.25 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 0.766 . . . . 0.0 110.995 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -52.16 -51.08 60.19 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.532 1.145 . . . . 0.0 109.284 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 1.9 m-85 -62.7 -28.74 70.15 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.458 1.099 . . . . 0.0 111.029 180.0 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -66.26 -46.8 76.5 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.495 1.122 . . . . 0.0 111.005 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 13.0 tp -65.51 -49.11 70.2 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.521 0.777 . . . . 0.0 109.296 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -58.49 -36.7 74.18 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.466 1.104 . . . . 0.0 110.341 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 2.5 ttt -67.01 -47.03 72.7 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.526 1.141 . . . . 0.0 111.021 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 53.6 t80 -58.03 -43.2 86.65 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.514 1.133 . . . . 0.0 110.987 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -74.02 -31.1 29.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.136 . . . . 0.0 109.346 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 53' ' ' GLN . . . . . 0.411 ' NE2' ' HB3' ' A' ' 62' ' ' TRP . 24.0 mm-40 -73.92 -21.15 60.16 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.138 . . . . 0.0 110.281 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 3.0 ttt85 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.466 1.104 . . . . 0.0 110.281 179.989 . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 62' ' ' TRP . . . . . 0.411 ' HB3' ' NE2' ' A' ' 53' ' ' GLN . 22.0 t90 . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 108.012 -1.107 . . . . 0.0 108.012 . . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -71.94 -38.47 69.81 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 110.019 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 64' ' ' LEU . . . . . 0.493 ' O ' ' CG2' ' A' ' 68' ' ' VAL . 16.5 tp -73.85 -35.39 64.79 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 109.309 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -69.2 -43.72 73.57 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 0.0 109.271 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 66' ' ' VAL . . . . . 0.492 ' O ' ' CB ' ' A' ' 70' ' ' ALA . 0.8 OUTLIER -72.17 -33.34 46.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.531 1.144 . . . . 0.0 109.296 -179.982 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.31 -29.66 62.85 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.105 . . . . 0.0 109.289 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 68' ' ' VAL . . . . . 0.493 ' CG2' ' O ' ' A' ' 64' ' ' LEU . 36.6 t -77.62 -52.65 15.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.515 1.134 . . . . 0.0 109.308 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 19.9 t -63.27 -50.34 79.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 109.273 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 70' ' ' ALA . . . . . 0.492 ' CB ' ' O ' ' A' ' 66' ' ' VAL . . . -68.06 -32.88 73.54 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.148 . . . . 0.0 109.317 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 71' ' ' GLY . . . . . 0.483 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -68.7 -35.13 79.71 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.482 1.114 . . . . 0.0 111.012 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -71.55 -53.12 14.85 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.465 0.744 . . . . 0.0 109.973 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 93.8 t -60.81 -51.92 67.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.457 1.098 . . . . 0.0 109.275 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 74' ' ' VAL . . . . . 0.492 ' CG2' ' O ' ' A' ' 70' ' ' ALA . 85.6 t -60.42 -34.31 57.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.482 1.114 . . . . 0.0 109.269 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 75' ' ' SER . . . . . 0.483 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 2.3 m -62.5 -42.55 99.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 110.037 179.952 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 4.6 m-85 -64.96 -51.21 63.05 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 0.0 111.0 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -58.91 -49.32 79.41 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.454 1.096 . . . . 0.0 110.981 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 78' ' ' VAL . . . . . 0.494 ' O ' ' CG ' ' A' ' 82' ' ' GLU . 0.3 OUTLIER -62.83 -31.1 51.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.521 0.777 . . . . 0.0 109.313 -179.99 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 79' ' ' THR . . . . . 0.42 ' O ' ' CB ' ' A' ' 83' ' ' SER . 1.0 OUTLIER -72.91 -30.41 63.89 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.471 1.107 . . . . 0.0 110.381 -179.993 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 1.1 mmt85 -72.72 -44.31 61.87 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.122 . . . . 0.0 110.247 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 4.4 p -75.51 -35.35 31.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.464 1.103 . . . . 0.0 109.294 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 82' ' ' GLU . . . . . 0.507 ' O ' ' CB ' ' A' ' 86' ' ' CYS . 5.9 mm-40 -73.62 -30.97 63.29 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.534 1.146 . . . . 0.0 110.283 -179.958 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 83' ' ' SER . . . . . 0.42 ' CB ' ' O ' ' A' ' 79' ' ' THR . 8.9 m -75.83 -42.21 50.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.131 . . . . 0.0 110.026 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 11.2 tt0 -66.08 -42.47 89.32 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.475 1.109 . . . . 0.0 110.285 -179.958 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -74.03 -46.05 45.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.445 1.091 . . . . 0.0 109.249 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 86' ' ' CYS . . . . . 0.507 ' CB ' ' O ' ' A' ' 82' ' ' GLU . 44.1 t -59.98 -31.91 70.34 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.492 1.12 . . . . 0.0 108.313 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 36.3 t30 -70.82 -50.09 39.28 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.116 . . . . 0.0 109.305 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 88' ' ' ASN . . . . . 0.435 ' O ' ' CD2' ' A' ' 92' ' ' PHE . 57.0 m-20 -60.53 -33.92 73.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.287 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -73.63 -34.12 64.84 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.527 1.142 . . . . 0.0 109.311 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 3.0 t-105 -64.8 -41.23 95.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 107.996 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -68.4 -44.37 75.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.461 1.1 . . . . 0.0 109.281 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 92' ' ' PHE . . . . . 0.435 ' CD2' ' O ' ' A' ' 88' ' ' ASN . 6.4 m-85 -59.51 -44.89 93.01 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.12 . . . . 0.0 110.982 -179.97 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.508 1.13 . . . . 0.0 109.257 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 6.8 t . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 110.009 -0.367 . . . . 0.0 110.009 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 15.7 ptt180 -64.46 -41.03 96.76 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.571 1.169 . . . . 0.0 110.306 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . 0.402 HG12 ' N ' ' A' ' 10' ' ' ASP . 9.3 p -74.72 -29.65 23.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 109.282 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . 0.402 ' N ' HG12 ' A' ' 9' ' ' VAL . 0.3 OUTLIER -71.02 -33.65 70.54 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.54 1.15 . . . . 0.0 109.297 -179.969 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 20.5 t0 -79.97 -36.21 36.41 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.483 1.114 . . . . 0.0 109.304 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -66.52 -43.91 83.92 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.49 1.119 . . . . 0.0 109.298 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 10.0 p -73.1 -40.54 58.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.133 . . . . 0.0 109.31 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -61.72 -35.56 78.41 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.136 . . . . 0.0 109.26 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -74.89 -20.82 59.56 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 109.318 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 27.4 tttp . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.538 1.148 . . . . 0.0 109.285 179.98 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 39.0 t . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 108.271 -1.011 . . . . 0.0 108.271 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 3.0 tp-100 -74.11 -44.35 54.17 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.511 1.132 . . . . 0.0 110.308 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 28' ' ' SER . . . . . 0.403 ' O ' ' CB ' ' A' ' 32' ' ' MET . 60.4 p -69.18 -27.94 65.97 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.466 1.104 . . . . 0.0 110.001 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 0.9 OUTLIER -73.86 -48.39 31.45 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.119 . . . . 0.0 109.596 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -57.8 -51.38 69.83 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.485 1.116 . . . . 0.0 109.32 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 2.0 t80 -63.53 -45.2 91.69 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.505 1.128 . . . . 0.0 110.998 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 32' ' ' MET . . . . . 0.503 ' O ' ' CD1' ' A' ' 36' ' ' PHE . 19.0 ttm -60.12 -34.37 73.41 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.49 1.119 . . . . 0.0 111.025 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 3.7 mttp -70.18 -46.77 63.92 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 0.0 109.289 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -59.89 -52.98 49.63 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.518 1.136 . . . . 0.0 110.998 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 0.7 OUTLIER -60.98 -36.52 72.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.522 0.778 . . . . 0.0 109.3 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 36' ' ' PHE . . . . . 0.503 ' CD1' ' O ' ' A' ' 32' ' ' MET . 1.4 m-85 -59.13 -47.97 83.31 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.525 1.14 . . . . 0.0 110.975 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 67.1 p -66.65 -35.96 81.41 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 110.398 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 1.9 t80 -66.82 -41.37 87.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.501 1.126 . . . . 0.0 111.023 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 22.8 t -73.59 -30.02 28.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 109.311 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 0.0 110.397 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.972 0 N-CA-C 111.018 -0.833 . . . . 0.0 111.018 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 6.1 mtt -52.05 -44.7 64.39 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.484 0.756 . . . . 0.0 110.988 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -53.76 -49.61 67.84 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.433 1.083 . . . . 0.0 109.283 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 14.9 m-85 -60.09 -39.5 86.35 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.493 1.121 . . . . 0.0 110.979 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -57.45 -50.39 65.38 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.559 1.162 . . . . 0.0 111.003 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -59.88 -48.99 79.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.474 0.75 . . . . 0.0 109.337 179.957 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 49' ' ' GLN . . . . . 0.402 ' CB ' HD13 ' A' ' 64' ' ' LEU . 0.2 OUTLIER -58.18 -33.69 69.52 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.495 1.122 . . . . 0.0 110.33 179.955 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -69.68 -40.31 76.45 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.5 1.125 . . . . 0.0 111.035 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 4.0 t80 -63.97 -47.03 81.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.13 . . . . 0.0 111.024 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 1.8 tp -71.12 -39.71 74.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 109.305 179.972 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 1.6 tt0 -62.52 -32.21 73.11 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.142 . . . . 0.0 110.301 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 5.1 mtt180 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.129 . . . . 0.0 110.295 -179.975 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 62' ' ' TRP . . . . . 0.403 ' O ' ' CG2' ' A' ' 66' ' ' VAL . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 107.945 -1.132 . . . . 0.0 107.945 . . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -69.81 -47.56 62.34 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.454 1.096 . . . . 0.0 110.035 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 64' ' ' LEU . . . . . 0.402 HD13 ' CB ' ' A' ' 49' ' ' GLN . 0.2 OUTLIER -69.09 -40.88 78.13 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 0.0 109.327 179.945 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -65.44 -37.41 86.81 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.536 1.148 . . . . 0.0 109.268 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 66' ' ' VAL . . . . . 0.499 ' O ' ' CB ' ' A' ' 70' ' ' ALA . 5.2 t -72.02 -33.62 47.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 109.28 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.19 -30.02 63.23 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.454 1.096 . . . . 0.0 109.282 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 50.9 t -76.95 -53.13 15.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.503 1.127 . . . . 0.0 109.26 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 77.8 t -62.68 -50.04 81.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.473 1.108 . . . . 0.0 109.273 -179.937 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 70' ' ' ALA . . . . . 0.499 ' CB ' ' O ' ' A' ' 66' ' ' VAL . . . -66.87 -33.87 76.54 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 0.0 109.274 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 71' ' ' GLY . . . . . 0.49 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -68.82 -32.25 73.73 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.541 1.151 . . . . 0.0 111.042 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -73.15 -53.04 11.99 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.54 0.788 . . . . 0.0 109.98 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 57.1 t -62.09 -43.99 98.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.326 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 74' ' ' VAL . . . . . 0.491 ' CG2' ' O ' ' A' ' 70' ' ' ALA . 69.7 t -68.69 -30.86 48.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 109.312 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 75' ' ' SER . . . . . 0.49 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 2.5 m -67.28 -44.97 77.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.436 1.085 . . . . 0.0 109.979 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 4.2 m-85 -64.69 -51.09 64.32 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.499 1.124 . . . . 0.0 111.007 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -61.63 -49.03 80.81 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.533 1.146 . . . . 0.0 111.008 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 78' ' ' VAL . . . . . 0.499 ' O ' ' CB ' ' A' ' 82' ' ' GLU . 71.0 t -64.37 -29.35 47.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.508 0.769 . . . . 0.0 109.286 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 79' ' ' THR . . . . . 0.458 ' CB ' ' O ' ' A' ' 75' ' ' SER . 3.1 m -75.01 -30.46 61.14 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.533 1.146 . . . . 0.0 110.389 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 6.5 mmt180 -73.62 -44.07 57.99 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.501 1.126 . . . . 0.0 110.315 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 81' ' ' VAL . . . . . 0.413 HG12 ' N ' ' A' ' 82' ' ' GLU . 7.6 p -76.65 -34.03 23.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.502 1.126 . . . . 0.0 109.242 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 82' ' ' GLU . . . . . 0.499 ' CB ' ' O ' ' A' ' 78' ' ' VAL . 3.7 tt0 -73.68 -36.44 65.3 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.463 1.102 . . . . 0.0 110.278 -179.959 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 83' ' ' SER . . . . . 0.411 ' CB ' ' O ' ' A' ' 79' ' ' THR . 18.0 m -71.45 -46.04 61.05 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.529 1.143 . . . . 0.0 109.984 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -63.32 -42.3 98.99 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.111 . . . . 0.0 110.268 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.01 -27.71 61.09 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.124 . . . . 0.0 109.283 -179.947 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 86' ' ' CYS . . . . . 0.55 ' HB3' ' CZ2' ' A' ' 90' ' ' TRP . 1.9 m -72.32 -38.75 68.61 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.476 1.11 . . . . 0.0 108.283 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 6.7 t-20 -69.12 -48.3 62.87 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.15 . . . . 0.0 109.312 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -62.49 -40.92 98.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.434 1.084 . . . . 0.0 109.277 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 9.5 tt -62.56 -46.97 85.92 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.483 1.114 . . . . 0.0 109.325 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 90' ' ' TRP . . . . . 0.55 ' CZ2' ' HB3' ' A' ' 86' ' ' CYS . 28.4 m0 -62.43 -37.68 86.78 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.534 1.146 . . . . 0.0 107.993 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -61.61 -39.56 91.7 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.433 1.083 . . . . 0.0 109.309 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 19.1 m-85 -75.03 -34.37 61.88 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.466 1.104 . . . . 0.0 110.963 -179.97 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 2.5 mt . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.135 . . . . 0.0 109.32 -179.987 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 33.9 m . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 110.009 -0.367 . . . . 0.0 110.009 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 16.6 ptt180 -64.79 -41.13 96.06 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.131 . . . . 0.0 110.303 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 57.3 t -64.2 -44.22 97.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.593 1.183 . . . . 0.0 109.309 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 38.0 t0 -64.93 -37.97 89.4 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.477 1.111 . . . . 0.0 109.307 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -63.32 -50.9 68.22 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 0.0 109.311 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -52.79 -51.39 60.92 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.129 . . . . 0.0 109.285 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 69.8 t -58.16 -40.56 77.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.479 1.112 . . . . 0.0 109.317 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -61.24 -39.99 92.36 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.491 1.119 . . . . 0.0 109.274 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -67.43 -22.67 65.51 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 109.327 179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 20.3 mttm . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 109.29 179.992 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 1.8 t . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 108.315 -0.994 . . . . 0.0 108.315 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -72.19 -39.02 68.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.116 . . . . 0.0 110.288 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -68.0 -40.02 83.11 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.535 1.147 . . . . 0.0 110.022 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -65.92 -49.06 69.33 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.133 . . . . 0.0 109.622 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -63.58 -40.13 96.17 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.545 1.153 . . . . 0.0 109.314 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 86.9 t80 -67.25 -34.88 78.38 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.542 1.151 . . . . 0.0 111.042 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 32' ' ' MET . . . . . 0.501 ' O ' ' CB ' ' A' ' 36' ' ' PHE . 2.1 mtt -69.43 -39.68 77.69 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.518 1.136 . . . . 0.0 111.049 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.38 -46.72 66.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.117 . . . . 0.0 109.32 179.927 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -62.86 -50.46 63.59 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.545 1.153 . . . . 0.0 111.027 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 0.8 OUTLIER -65.93 -29.87 48.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.5 0.764 . . . . 0.0 109.296 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 36' ' ' PHE . . . . . 0.501 ' CB ' ' O ' ' A' ' 32' ' ' MET . 2.1 t80 -66.73 -46.69 74.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.11 . . . . 0.0 110.968 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 5.6 t -69.37 -33.93 73.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 0.0 110.416 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -71.87 -42.63 66.6 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.456 1.098 . . . . 0.0 111.012 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 0.6 OUTLIER -71.43 -29.92 37.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.466 1.104 . . . . 0.0 109.296 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 6.9 m . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 0.0 110.435 179.967 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 43' ' ' GLY . . . . . 0.425 ' O ' ' N ' ' A' ' 46' ' ' PHE . . . . . . . . 0 CA--C 1.53 0.974 0 N-CA-C 110.978 -0.849 . . . . 0.0 110.978 . . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -37.1 -48.54 0.82 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 0.763 . . . . 0.0 110.969 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -56.94 -51.04 70.74 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.473 1.108 . . . . 0.0 109.276 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . 0.425 ' N ' ' O ' ' A' ' 43' ' ' GLY . 54.6 m-85 -60.97 -31.35 70.93 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.551 1.157 . . . . 0.0 110.997 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -63.86 -54.0 33.87 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.462 1.101 . . . . 0.0 110.961 -179.916 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 16.6 tp -58.48 -47.75 83.03 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.448 0.734 . . . . 0.0 109.335 179.955 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 28.3 mt-30 -56.32 -41.5 76.13 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.51 1.131 . . . . 0.0 110.32 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -68.66 -34.6 75.98 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.423 1.077 . . . . 0.0 110.98 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 24.9 t80 -65.02 -41.28 95.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.54 1.15 . . . . 0.0 111.003 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -74.07 -34.8 39.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.54 1.15 . . . . 0.0 109.358 179.935 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -77.19 -17.69 58.33 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.493 1.121 . . . . 0.0 110.35 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.107 . . . . 0.0 110.305 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 62' ' ' TRP . . . . . 0.407 ' O ' ' CG2' ' A' ' 66' ' ' VAL . 20.6 t-105 . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 107.999 -1.111 . . . . 0.0 107.999 . . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 38.4 m -64.94 -46.55 81.12 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.455 1.097 . . . . 0.0 109.981 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 3.1 mt -68.32 -38.34 81.47 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.507 1.13 . . . . 0.0 109.333 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 8.8 tt -65.36 -37.85 88.31 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.486 1.117 . . . . 0.0 109.274 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 66' ' ' VAL . . . . . 0.504 ' O ' ' CB ' ' A' ' 70' ' ' ALA . 59.4 t -72.3 -34.4 49.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.467 1.104 . . . . 0.0 109.298 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.48 -29.48 62.54 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.5 1.125 . . . . 0.0 109.278 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 79.3 t -77.08 -52.52 16.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.529 1.143 . . . . 0.0 109.318 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 56.1 t -63.9 -50.47 77.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 109.286 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 70' ' ' ALA . . . . . 0.504 ' CB ' ' O ' ' A' ' 66' ' ' VAL . . . -67.01 -33.52 75.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.489 1.118 . . . . 0.0 109.287 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 71' ' ' GLY . . . . . 0.503 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -69.16 -34.5 75.79 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.515 1.134 . . . . 0.0 111.021 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 1.3 t -70.73 -52.93 17.69 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 0.76 . . . . 0.0 109.947 -179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 66.3 t -62.13 -51.08 76.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 109.326 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 74' ' ' VAL . . . . . 0.5 ' CG2' ' O ' ' A' ' 70' ' ' ALA . 79.7 t -60.81 -32.05 51.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.483 1.114 . . . . 0.0 109.228 -179.958 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 75' ' ' SER . . . . . 0.503 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 3.4 t -67.21 -40.59 86.46 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.503 1.127 . . . . 0.0 110.029 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 3.3 m-85 -64.74 -51.12 64.02 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 110.963 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -63.96 -49.1 69.87 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.53 1.144 . . . . 0.0 111.019 -179.959 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 30.2 t -61.53 -36.2 71.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.516 0.774 . . . . 0.0 109.353 179.957 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 79' ' ' THR . . . . . 0.48 ' CB ' ' O ' ' A' ' 75' ' ' SER . 13.1 m -71.26 -30.45 66.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 0.0 110.397 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.96 -44.17 70.06 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.138 . . . . 0.0 110.325 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 22.1 m -73.71 -43.28 54.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 109.27 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -66.07 -31.77 72.85 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 110.337 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 83' ' ' SER . . . . . 0.411 ' CB ' ' O ' ' A' ' 79' ' ' THR . 31.4 t -70.99 -52.5 19.33 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 110.019 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -55.9 -43.55 77.4 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.449 1.093 . . . . 0.0 110.314 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 10.7 mttp -73.04 -31.33 64.36 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.523 1.14 . . . . 0.0 109.333 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 1.2 m -65.24 -40.94 94.68 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.459 1.099 . . . . 0.0 108.331 179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -68.64 -45.98 70.41 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.476 1.11 . . . . 0.0 109.287 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 1.6 m-20 -59.61 -40.41 87.43 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.523 1.139 . . . . 0.0 109.338 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -67.13 -37.01 83.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.523 1.14 . . . . 0.0 109.279 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 16.3 t-105 -68.2 -35.61 78.25 Favored 'General case' 0 C--N 1.326 -0.449 0 N-CA-C 108.03 -1.1 . . . . 0.0 108.03 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -66.67 -43.61 84.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.122 . . . . 0.0 109.29 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 5.1 m-85 -66.21 -48.51 70.39 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.558 1.161 . . . . 0.0 110.983 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 1.8 tt . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.451 1.094 . . . . 0.0 109.301 -179.99 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.454 -0.262 0 N-CA-C 109.96 -0.385 . . . . 0.0 109.96 . . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 4.1 ttt-85 -62.52 -45.73 91.66 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 110.359 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 60.2 t -61.55 -41.58 90.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 109.301 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 8.3 t0 -64.39 -39.11 93.22 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.474 1.109 . . . . 0.0 109.293 -180.0 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -63.81 -52.9 58.11 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.465 1.103 . . . . 0.0 109.311 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -51.22 -52.51 43.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 0.0 109.349 179.963 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 54.0 t -56.34 -41.09 70.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.514 1.134 . . . . 0.0 109.307 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -61.21 -40.8 95.32 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.137 . . . . 0.0 109.29 -179.971 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -68.54 -20.74 64.56 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 0.0 109.285 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 7.0 mttt . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.517 1.136 . . . . 0.0 109.323 179.992 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 13.2 t . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 108.29 -1.004 . . . . 0.0 108.29 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.509 ' HG3' ' CD2' ' A' ' 90' ' ' TRP . 18.3 tm0? -77.11 -32.07 56.26 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.519 1.137 . . . . 0.0 110.304 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 63.9 p -69.0 -44.88 71.91 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.526 1.141 . . . . 0.0 110.053 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 1.4 t-80 -68.21 -49.1 63.03 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.139 . . . . 0.0 109.625 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -61.74 -35.12 77.17 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 0.0 109.26 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 31' ' ' PHE . . . . . 0.5 ' CB ' ' O ' ' A' ' 27' ' ' GLN . 25.3 t80 -73.17 -36.22 66.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.5 1.125 . . . . 0.0 110.969 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 32' ' ' MET . . . . . . . . . . . . . 2.0 ttt -62.96 -53.17 58.12 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.511 1.132 . . . . 0.0 110.981 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -64.24 -45.24 89.04 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.535 1.147 . . . . 0.0 109.329 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -54.86 -51.94 49.75 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.479 1.112 . . . . 0.0 110.971 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . 0.417 HG13 ' N ' ' A' ' 36' ' ' PHE . 8.7 p -63.29 -32.15 55.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.496 0.762 . . . . 0.0 109.305 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 36' ' ' PHE . . . . . 0.417 ' N ' HG13 ' A' ' 35' ' ' VAL . 1.1 t80 -59.89 -48.28 82.33 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.503 1.127 . . . . 0.0 110.992 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 7.4 m -68.8 -38.2 79.78 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.533 1.146 . . . . 0.0 110.409 -179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -60.88 -54.35 46.14 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 110.987 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 91.6 t -58.66 -46.92 90.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.454 1.096 . . . . 0.0 109.297 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 14.5 m . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.487 1.117 . . . . 0.0 110.409 -179.981 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.001 0 N-CA-C 110.972 -0.851 . . . . 0.0 110.972 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 5.9 ttt -43.83 -48.99 8.33 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 0.766 . . . . 0.0 110.973 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -50.92 -50.25 57.96 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 0.0 109.297 -179.942 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -60.87 -32.74 72.16 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.535 1.147 . . . . 0.0 110.982 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -70.25 -36.66 70.98 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.49 1.119 . . . . 0.0 110.98 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 2.4 tt -67.23 -49.66 63.67 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.512 0.772 . . . . 0.0 109.308 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 49' ' ' GLN . . . . . 0.549 ' NE2' ' CD1' ' A' ' 64' ' ' LEU . 13.2 pt20 -67.11 -30.83 70.95 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.113 . . . . 0.0 110.328 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -68.9 -46.23 68.9 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.462 1.101 . . . . 0.0 111.044 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -64.33 -44.69 90.71 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.449 1.093 . . . . 0.0 111.017 179.945 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 52' ' ' ILE . . . . . 0.45 ' CG2' ' HA ' ' A' ' 49' ' ' GLN . 1.8 tt -72.85 -25.89 22.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.14 . . . . 0.0 109.28 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 53' ' ' GLN . . . . . 0.5 ' CB ' ' O ' ' A' ' 49' ' ' GLN . 0.8 OUTLIER -80.68 -23.58 39.49 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.506 1.129 . . . . 0.0 110.322 -179.999 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.469 1.106 . . . . 0.0 110.293 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 62' ' ' TRP . . . . . 0.491 ' O ' ' CG2' ' A' ' 66' ' ' VAL . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 108.024 -1.102 . . . . 0.0 108.024 . . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -69.88 -44.07 70.52 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 110.01 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 64' ' ' LEU . . . . . 0.549 ' CD1' ' NE2' ' A' ' 49' ' ' GLN . 4.5 mm? -70.53 -41.37 72.64 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.496 1.123 . . . . 0.0 109.324 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 26.9 tp -66.92 -33.92 76.63 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 109.281 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 66' ' ' VAL . . . . . 0.5 ' O ' ' CB ' ' A' ' 70' ' ' ALA . 9.1 t -72.57 -36.87 55.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.542 1.151 . . . . 0.0 109.366 179.957 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.3 -29.65 62.85 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.472 1.107 . . . . 0.0 109.328 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 4.7 t -76.18 -53.13 16.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.136 . . . . 0.0 109.303 179.958 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 48.4 t -63.52 -50.23 79.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 109.347 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 70' ' ' ALA . . . . . 0.5 ' CB ' ' O ' ' A' ' 66' ' ' VAL . . . -65.0 -37.72 88.58 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 109.266 -180.0 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 71' ' ' GLY . . . . . 0.491 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -67.44 -30.25 74.97 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.482 1.114 . . . . 0.0 110.963 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -72.26 -53.04 13.67 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.488 0.758 . . . . 0.0 109.981 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 8.7 p -62.1 -46.69 95.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.458 1.098 . . . . 0.0 109.337 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 74' ' ' VAL . . . . . 0.408 ' O ' ' CG1' ' A' ' 78' ' ' VAL . 25.5 t -65.99 -30.71 50.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.131 . . . . 0.0 109.315 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 75' ' ' SER . . . . . 0.494 ' O ' ' CB ' ' A' ' 79' ' ' THR . 1.9 m -65.7 -46.93 77.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 0.0 109.97 -179.962 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 1.2 t80 -66.66 -51.03 60.69 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 110.98 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -59.02 -49.18 81.28 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.542 1.152 . . . . 0.0 111.0 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 78' ' ' VAL . . . . . 0.408 ' CG1' ' O ' ' A' ' 74' ' ' VAL . 2.6 p -68.28 -25.39 31.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.494 0.761 . . . . 0.0 109.289 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 79' ' ' THR . . . . . 0.494 ' CB ' ' O ' ' A' ' 75' ' ' SER . 1.2 m -71.32 -36.47 71.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.112 . . . . 0.0 110.39 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -74.9 -44.32 49.44 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.437 1.086 . . . . 0.0 110.299 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 92.3 t -67.18 -46.43 84.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.444 1.09 . . . . 0.0 109.242 -179.95 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -68.69 -30.46 69.13 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.531 1.144 . . . . 0.0 110.306 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 83' ' ' SER . . . . . 0.442 ' CB ' ' O ' ' A' ' 79' ' ' THR . 1.6 m -64.16 -55.62 20.52 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.545 1.153 . . . . 0.0 110.006 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 1.3 tt0 -59.24 -48.47 81.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 110.284 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 13.3 tttp -62.56 -27.36 69.12 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.449 1.093 . . . . 0.0 109.33 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -69.9 -42.73 72.99 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.515 1.134 . . . . 0.0 108.314 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 1.3 t30 -62.75 -49.18 76.03 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.465 1.103 . . . . 0.0 109.293 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 1.6 m-20 -59.25 -46.12 89.34 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.513 1.133 . . . . 0.0 109.323 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -57.01 -37.28 71.48 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.522 1.139 . . . . 0.0 109.318 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 90' ' ' TRP . . . . . 0.509 ' CD2' ' HG3' ' A' ' 27' ' ' GLN . 1.0 OUTLIER -64.49 -46.38 83.27 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 0.0 107.989 -179.979 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -56.77 -41.5 77.72 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.498 1.124 . . . . 0.0 109.241 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 3.0 m-85 -65.83 -47.55 74.63 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 111.027 -179.949 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 109.271 -180.0 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 109.983 -0.377 . . . . 0.0 109.983 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 3.8 mmt180 -59.24 -34.22 71.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 110.28 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 77.3 t -72.86 -40.79 60.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 109.26 -179.93 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 3.3 t70 -65.26 -30.87 71.78 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.453 1.096 . . . . 0.0 109.293 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 11.0 t0 -74.92 -43.13 55.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.135 . . . . 0.0 109.279 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -59.03 -47.77 84.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.137 . . . . 0.0 109.326 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 11.3 p -68.29 -37.29 77.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.14 . . . . 0.0 109.326 179.951 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -56.35 -42.46 77.81 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.528 1.142 . . . . 0.0 109.255 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -64.64 -26.5 68.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 109.334 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 28.3 mttt . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.539 1.149 . . . . 0.0 109.264 179.997 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 2.4 t . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 108.249 -1.019 . . . . 0.0 108.249 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 5.5 tm0? -69.9 -59.77 2.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 110.262 -179.962 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -56.66 -31.35 64.31 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 0.0 109.975 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -68.07 -47.68 67.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.525 1.14 . . . . 0.0 109.588 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -55.67 -51.99 65.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.554 1.159 . . . . 0.0 109.268 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 8.7 t80 -58.72 -52.52 65.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.128 . . . . 0.0 110.988 -179.955 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 32' ' ' MET . . . . . 0.477 ' O ' ' CB ' ' A' ' 36' ' ' PHE . 0.0 OUTLIER -57.94 -28.07 63.98 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.486 1.116 . . . . 0.0 110.985 -179.951 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -72.21 -46.12 57.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.435 1.085 . . . . 0.0 109.263 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -58.51 -53.04 49.19 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.427 1.079 . . . . 0.0 111.004 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . 0.406 HG13 ' N ' ' A' ' 36' ' ' PHE . 7.3 p -65.9 -33.89 66.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.464 0.744 . . . . 0.0 109.319 179.956 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 36' ' ' PHE . . . . . 0.477 ' CB ' ' O ' ' A' ' 32' ' ' MET . 5.5 t80 -61.62 -48.09 82.48 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.507 1.129 . . . . 0.0 110.983 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 18.5 m -67.16 -38.5 85.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 0.0 110.426 -179.967 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 11.6 t80 -60.72 -47.27 87.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 111.002 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 57.6 t -66.0 -39.44 84.57 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.47 1.107 . . . . 0.0 109.298 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 34.3 m . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 110.381 179.998 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 43' ' ' GLY . . . . . 0.434 ' O ' ' N ' ' A' ' 46' ' ' PHE . . . . . . . . 0 CA--C 1.531 1.052 0 N-CA-C 110.97 -0.852 . . . . 0.0 110.97 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -37.63 -49.11 1.09 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.558 0.799 . . . . 0.0 110.986 179.976 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -55.65 -49.56 72.57 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.108 . . . . 0.0 109.3 -179.972 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . 0.434 ' N ' ' O ' ' A' ' 43' ' ' GLY . 0.2 OUTLIER -64.18 -25.57 68.14 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.472 1.107 . . . . 0.0 111.019 -179.996 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -69.83 -47.94 44.61 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.5 1.125 . . . . 0.0 110.985 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 23.3 tp -64.6 -49.12 72.37 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.464 0.743 . . . . 0.0 109.266 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -60.6 -43.69 97.11 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.128 . . . . 0.0 110.242 -179.943 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 27.3 ttt -64.47 -39.83 94.55 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.128 . . . . 0.0 111.05 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 46.3 t80 -61.03 -47.03 88.31 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 110.969 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 15.1 pt -73.8 -27.91 23.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.114 . . . . 0.0 109.338 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 31.6 mm-40 -76.2 -21.81 56.01 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.529 1.143 . . . . 0.0 110.297 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.496 1.122 . . . . 0.0 110.345 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 62' ' ' TRP . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 108.02 -1.104 . . . . 0.0 108.02 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -70.1 -50.08 44.41 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 110.017 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 2.8 mm? -72.64 -29.84 63.8 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.531 1.144 . . . . 0.0 109.323 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 32.5 tp -68.41 -44.73 74.41 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 109.301 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 66' ' ' VAL . . . . . 0.498 ' O ' ' CB ' ' A' ' 70' ' ' ALA . 7.0 p -72.17 -32.1 41.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.485 1.115 . . . . 0.0 109.296 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.45 -29.62 62.67 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.523 1.139 . . . . 0.0 109.313 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 8.4 t -76.31 -52.66 17.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.425 1.078 . . . . 0.0 109.299 -179.964 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 63.1 t -64.17 -50.55 76.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.494 1.121 . . . . 0.0 109.264 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 70' ' ' ALA . . . . . 0.498 ' CB ' ' O ' ' A' ' 66' ' ' VAL . . . -66.17 -32.95 74.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 0.0 109.345 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . -70.42 -34.22 68.32 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.526 1.141 . . . . 0.0 111.014 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 23.2 t -69.99 -53.02 19.57 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.484 0.756 . . . . 0.0 109.995 -179.96 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 7.8 p -62.32 -39.5 84.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.47 1.106 . . . . 0.0 109.341 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 74' ' ' VAL . . . . . 0.478 ' CG2' ' O ' ' A' ' 70' ' ' ALA . 38.9 t -69.74 -30.93 46.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.544 1.153 . . . . 0.0 109.291 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 75' ' ' SER . . . . . 0.481 ' O ' ' CB ' ' A' ' 79' ' ' THR . 42.3 t -66.99 -43.83 81.97 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.463 1.102 . . . . 0.0 109.969 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 2.8 t80 -66.15 -51.23 59.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.129 . . . . 0.0 110.982 -179.964 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -61.7 -45.73 95.67 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.489 1.118 . . . . 0.0 111.018 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 78' ' ' VAL . . . . . 0.5 ' O ' ' CB ' ' A' ' 82' ' ' GLU . 70.2 t -69.78 -24.54 26.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.506 0.768 . . . . 0.0 109.308 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 79' ' ' THR . . . . . 0.481 ' CB ' ' O ' ' A' ' 75' ' ' SER . 1.3 m -74.14 -36.32 64.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.437 1.086 . . . . 0.0 110.421 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -74.15 -44.16 54.66 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.483 1.114 . . . . 0.0 110.31 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 54.6 t -70.69 -46.59 68.55 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.504 1.127 . . . . 0.0 109.305 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 82' ' ' GLU . . . . . 0.5 ' CB ' ' O ' ' A' ' 78' ' ' VAL . 0.2 OUTLIER -65.24 -33.02 75.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 110.268 -179.995 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 83' ' ' SER . . . . . 0.461 ' CB ' ' O ' ' A' ' 79' ' ' THR . 3.9 m -66.79 -50.43 62.69 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.111 . . . . 0.0 109.943 -179.95 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -57.8 -46.93 83.95 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.537 1.148 . . . . 0.0 110.248 -179.951 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.55 -39.7 92.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 0.0 109.291 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 33.7 t -62.28 -36.45 82.13 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.542 1.151 . . . . 0.0 108.292 -179.967 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 4.7 m-20 -65.38 -48.32 73.31 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.55 1.156 . . . . 0.0 109.328 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 1.1 m-20 -59.44 -44.86 92.85 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.476 1.11 . . . . 0.0 109.331 179.941 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -58.07 -45.17 87.55 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.528 1.142 . . . . 0.0 109.258 -179.949 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 8.7 t90 -60.49 -40.07 90.02 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 108.012 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -62.84 -41.15 99.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.455 1.097 . . . . 0.0 109.32 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 3.0 m-85 -65.11 -48.06 74.97 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.11 . . . . 0.0 111.005 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.492 1.12 . . . . 0.0 109.289 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 3.6 m . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.015 -0.365 . . . . 0.0 110.015 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -64.3 -43.66 94.03 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.465 1.103 . . . . 0.0 110.318 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 49.2 t -62.46 -43.22 98.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.558 1.161 . . . . 0.0 109.326 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 10.0 m-20 -64.56 -38.93 92.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 0.0 109.278 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -63.54 -45.41 90.7 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 109.273 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -62.93 -40.52 97.87 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 109.306 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 14.5 t -60.97 -39.86 83.55 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.431 1.082 . . . . 0.0 109.301 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -65.47 -40.99 93.8 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.559 1.162 . . . . 0.0 109.291 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -73.92 -15.96 61.11 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 1.135 . . . . 0.0 109.309 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 2.6 ttpt . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.502 1.126 . . . . 0.0 109.32 179.995 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 5.4 t . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 108.292 -1.003 . . . . 0.0 108.292 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -69.08 -43.81 73.82 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.57 1.169 . . . . 0.0 110.307 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 69.0 p -63.83 -44.16 94.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.449 1.093 . . . . 0.0 109.99 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 12.1 t60 -62.41 -48.98 77.3 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.554 1.159 . . . . 0.0 109.606 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -58.62 -41.39 85.8 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.473 1.108 . . . . 0.0 109.337 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 82.8 t80 -67.84 -35.03 77.86 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.53 1.144 . . . . 0.0 110.983 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 32' ' ' MET . . . . . . . . . . . . . 2.0 ttp -62.81 -52.96 61.14 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.543 1.152 . . . . 0.0 111.0 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -61.63 -49.01 78.31 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.525 1.14 . . . . 0.0 109.289 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -56.32 -42.96 89.67 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.519 1.137 . . . . 0.0 111.001 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 3.3 t -60.28 -46.09 95.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.479 0.752 . . . . 0.0 109.307 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 1.5 m-85 -56.07 -47.83 77.22 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 0.0 110.97 -179.974 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 37' ' ' THR . . . . . 0.406 ' O ' ' CG2' ' A' ' 40' ' ' THR . 10.4 m -63.49 -33.74 76.25 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.497 1.123 . . . . 0.0 110.398 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -67.82 -55.08 14.32 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.518 1.136 . . . . 0.0 110.982 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 7.5 p -55.01 -40.44 53.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.131 . . . . 0.0 109.282 -179.97 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 40' ' ' THR . . . . . 0.406 ' CG2' ' O ' ' A' ' 37' ' ' THR . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.482 1.113 . . . . 0.0 110.363 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 43' ' ' GLY . . . . . 0.427 ' O ' ' N ' ' A' ' 46' ' ' PHE . . . . . . . . 0 CA--C 1.53 1.025 0 N-CA-C 111.03 -0.828 . . . . 0.0 111.03 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 2.2 ttt -37.4 -48.95 0.97 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.473 0.749 . . . . 0.0 111.023 179.963 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -54.01 -51.01 65.32 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 109.31 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . 0.427 ' N ' ' O ' ' A' ' 43' ' ' GLY . 16.3 m-85 -64.33 -27.22 68.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.529 1.143 . . . . 0.0 111.035 179.936 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -65.47 -52.07 42.91 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.523 1.14 . . . . 0.0 110.99 -180.0 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -63.72 -49.06 74.57 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.527 0.781 . . . . 0.0 109.258 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 7.8 mt-30 -56.59 -41.08 76.36 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 0.0 110.305 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -68.14 -43.58 77.97 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.459 1.1 . . . . 0.0 110.995 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 1.1 t80 -56.41 -43.54 79.46 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 111.052 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 47.7 pt -74.16 -37.08 45.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.506 1.129 . . . . 0.0 109.302 179.957 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 6.4 mt-30 -70.27 -16.21 63.0 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.132 . . . . 0.0 110.346 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.455 1.097 . . . . 0.0 110.314 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 62' ' ' TRP . . . . . 0.499 ' O ' ' CG2' ' A' ' 66' ' ' VAL . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 108.011 -1.107 . . . . 0.0 108.011 . . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 9.5 t -65.89 -44.95 83.76 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.434 1.084 . . . . 0.0 109.999 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 9.6 tt -68.93 -41.08 78.59 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.537 1.148 . . . . 0.0 109.262 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 2.0 tp -62.8 -35.75 80.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.46 1.1 . . . . 0.0 109.279 -179.974 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 66' ' ' VAL . . . . . 0.499 ' CG2' ' O ' ' A' ' 62' ' ' TRP . 76.8 t -72.38 -37.26 57.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.552 1.158 . . . . 0.0 109.334 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -70.97 -29.65 65.7 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.479 1.112 . . . . 0.0 109.325 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 10.5 t -77.37 -49.92 21.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 109.279 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 77.2 t -61.05 -50.29 81.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.524 1.14 . . . . 0.0 109.304 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 70' ' ' ALA . . . . . 0.49 ' O ' ' CG2' ' A' ' 74' ' ' VAL . . . -69.61 -31.16 69.12 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 109.291 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 71' ' ' GLY . . . . . 0.485 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -67.59 -36.99 89.07 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.458 1.099 . . . . 0.0 110.948 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 13.2 t -72.93 -53.5 11.14 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 0.754 . . . . 0.0 109.98 -179.942 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 63.2 t -57.85 -52.08 62.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.475 1.11 . . . . 0.0 109.285 -179.966 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 74' ' ' VAL . . . . . 0.49 ' CG2' ' O ' ' A' ' 70' ' ' ALA . 89.1 t -61.1 -38.03 78.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.51 1.131 . . . . 0.0 109.317 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 75' ' ' SER . . . . . 0.485 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 8.7 t -63.18 -37.84 88.8 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.144 . . . . 0.0 109.991 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 1.2 m-85 -65.8 -49.5 68.05 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.489 1.118 . . . . 0.0 111.017 179.944 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -62.92 -49.38 72.9 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.445 1.091 . . . . 0.0 110.984 -179.985 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 78' ' ' VAL . . . . . 0.425 ' CG2' ' HA ' ' A' ' 75' ' ' SER . 19.3 m -65.24 -26.6 40.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.502 0.766 . . . . 0.0 109.274 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 79' ' ' THR . . . . . 0.487 ' O ' ' CB ' ' A' ' 83' ' ' SER . 1.7 m -74.37 -36.07 63.55 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.482 1.114 . . . . 0.0 110.399 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 1.6 mmp_? -70.02 -44.44 69.29 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.48 1.112 . . . . 0.0 110.299 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 81' ' ' VAL . . . . . 0.401 ' CG2' ' N ' ' A' ' 82' ' ' GLU . 5.0 m -72.25 -46.78 56.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.523 1.139 . . . . 0.0 109.248 -179.934 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 82' ' ' GLU . . . . . 0.422 ' CB ' ' O ' ' A' ' 78' ' ' VAL . 3.8 tt0 -65.19 -27.36 68.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.485 1.116 . . . . 0.0 110.354 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 83' ' ' SER . . . . . 0.487 ' CB ' ' O ' ' A' ' 79' ' ' THR . 4.0 m -72.47 -53.3 12.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 0.0 110.03 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 5.0 mt-10 -56.04 -42.99 77.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.473 1.108 . . . . 0.0 110.279 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.11 -31.41 62.78 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.491 1.12 . . . . 0.0 109.262 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 86' ' ' CYS . . . . . 0.401 ' SG ' ' O ' ' A' ' 82' ' ' GLU . 1.3 m -62.48 -47.56 83.44 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.535 1.147 . . . . 0.0 108.282 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 2.4 m120 -65.25 -46.9 78.69 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 109.291 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 2.2 t-20 -55.08 -38.97 68.77 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.478 1.111 . . . . 0.0 109.255 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -66.29 -44.92 82.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 109.312 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 51.5 t90 -57.1 -43.15 81.96 Favored 'General case' 0 C--N 1.324 -0.506 0 N-CA-C 107.96 -1.126 . . . . 0.0 107.96 -179.96 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -62.3 -44.66 96.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.137 . . . . 0.0 109.346 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 2.9 m-85 -59.73 -43.38 94.21 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 110.974 179.966 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.521 1.138 . . . . 0.0 109.308 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 82.6 p . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.979 -0.378 . . . . 0.0 109.979 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -57.02 -43.83 82.23 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 0.0 110.302 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 54.0 t -66.19 -37.09 78.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.465 1.103 . . . . 0.0 109.329 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 3.4 m-20 -66.74 -31.5 72.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 1.123 . . . . 0.0 109.297 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 9.0 t0 -74.09 -42.81 59.53 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.442 1.089 . . . . 0.0 109.333 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -60.11 -50.3 74.24 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.128 . . . . 0.0 109.357 179.956 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 28.5 m -66.57 -40.66 86.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.51 1.131 . . . . 0.0 109.254 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -54.21 -41.99 69.26 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.122 . . . . 0.0 109.269 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -62.42 -28.05 69.52 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.129 . . . . 0.0 109.309 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.113 . . . . 0.0 109.292 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 1.7 t . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 108.264 -1.013 . . . . 0.0 108.264 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -70.59 -60.11 2.45 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.135 . . . . 0.0 110.262 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 20.2 t -61.47 -32.93 72.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 110.0 -179.951 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 5.5 t-80 -64.73 -46.79 80.75 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 109.628 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -59.01 -52.02 67.54 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.445 1.091 . . . . 0.0 109.298 179.963 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 21.0 t80 -54.97 -53.32 57.16 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.491 1.12 . . . . 0.0 111.008 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 32' ' ' MET . . . . . . . . . . . . . 3.7 ttp -59.01 -38.1 78.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.132 . . . . 0.0 110.987 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -57.7 -49.24 77.17 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.104 . . . . 0.0 109.324 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -60.12 -47.74 89.54 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.473 1.108 . . . . 0.0 111.014 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 79.4 t -60.05 -33.11 51.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.48 0.753 . . . . 0.0 109.305 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -66.54 -47.97 71.18 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 0.0 110.992 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 5.1 m -60.89 -38.74 86.71 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 110.375 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 7.2 t80 -69.06 -51.77 35.47 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 110.995 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 69.7 t -58.88 -29.89 41.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.481 1.113 . . . . 0.0 109.263 -179.948 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 24.0 m . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.506 1.129 . . . . 0.0 110.374 -179.994 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.052 0 N-CA-C 111.03 -0.828 . . . . 0.0 111.03 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 44' ' ' MET . . . . . 0.418 ' HG3' ' N ' ' A' ' 45' ' ' ALA . 2.4 ptt? -45.2 -32.76 2.0 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.549 0.794 . . . . 0.0 111.0 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 45' ' ' ALA . . . . . 0.418 ' N ' ' HG3' ' A' ' 44' ' ' MET . . . -66.96 -46.78 73.64 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.476 1.11 . . . . 0.0 109.253 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . 0.413 ' O ' ' CG ' ' A' ' 49' ' ' GLN . 9.9 t80 -59.93 -41.56 92.04 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.127 . . . . 0.0 111.011 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -66.86 -40.66 93.67 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.503 1.127 . . . . 0.0 111.019 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 1.8 tt -58.86 -49.31 78.23 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.541 0.789 . . . . 0.0 109.306 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 49' ' ' GLN . . . . . 0.444 ' O ' ' CB ' ' A' ' 53' ' ' GLN . 11.0 pt20 -66.65 -31.72 72.58 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.492 1.12 . . . . 0.0 110.291 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 6.4 ttt -67.42 -42.4 83.28 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 0.0 110.964 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 42.7 t80 -67.78 -48.97 64.84 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 110.981 -179.953 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 3.0 tt -66.75 -32.23 57.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.533 1.146 . . . . 0.0 109.303 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 53' ' ' GLN . . . . . 0.444 ' CB ' ' O ' ' A' ' 49' ' ' GLN . 1.1 tt0 -70.62 -34.6 72.28 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.535 1.147 . . . . 0.0 110.312 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 8.8 ttt180 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.456 1.097 . . . . 0.0 110.293 -179.998 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 62' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.338 0 N-CA-C 108.015 -1.106 . . . . 0.0 108.015 . . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 81.1 p -70.77 -46.48 62.83 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.14 . . . . 0.0 110.007 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 64' ' ' LEU . . . . . 0.409 HD23 ' NE2' ' A' ' 49' ' ' GLN . 65.0 tp -73.32 -29.85 62.96 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.522 1.139 . . . . 0.0 109.313 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 58.4 tp -68.46 -43.81 76.23 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 109.326 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 66' ' ' VAL . . . . . 0.505 ' O ' ' CB ' ' A' ' 70' ' ' ALA . 7.0 p -72.22 -33.22 45.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.484 1.115 . . . . 0.0 109.281 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.22 -29.82 63.06 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.538 1.149 . . . . 0.0 109.273 -179.946 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 6.3 t -77.92 -52.75 15.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.454 1.096 . . . . 0.0 109.296 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 76.7 t -62.86 -50.49 79.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.434 1.084 . . . . 0.0 109.237 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 70' ' ' ALA . . . . . 0.505 ' CB ' ' O ' ' A' ' 66' ' ' VAL . . . -68.03 -33.55 74.8 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.539 1.149 . . . . 0.0 109.369 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 71' ' ' GLY . . . . . 0.485 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -67.63 -36.05 87.17 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.52 1.138 . . . . 0.0 111.025 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -70.86 -52.87 17.62 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.472 0.748 . . . . 0.0 110.003 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 72.9 t -59.98 -52.08 65.32 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.482 1.114 . . . . 0.0 109.281 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 74' ' ' VAL . . . . . . . . . . . . . 68.0 t -61.31 -31.88 51.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.479 1.112 . . . . 0.0 109.269 -179.961 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 75' ' ' SER . . . . . 0.489 ' O ' ' CB ' ' A' ' 79' ' ' THR . 2.6 m -66.14 -42.1 89.55 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 110.004 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 1.8 t80 -64.72 -51.15 63.91 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.529 1.143 . . . . 0.0 110.976 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -62.04 -48.97 79.71 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.489 1.118 . . . . 0.0 111.019 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 78' ' ' VAL . . . . . 0.431 ' HA ' ' CG1' ' A' ' 81' ' ' VAL . 1.1 p -65.64 -25.24 36.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.545 0.791 . . . . 0.0 109.305 179.955 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 79' ' ' THR . . . . . 0.489 ' CB ' ' O ' ' A' ' 75' ' ' SER . 1.4 m -74.85 -36.28 62.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 110.38 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 6.5 mtt180 -71.12 -44.22 66.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.55 1.156 . . . . 0.0 110.312 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 81' ' ' VAL . . . . . 0.431 ' CG1' ' HA ' ' A' ' 78' ' ' VAL . 14.8 p -69.64 -37.96 75.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.114 . . . . 0.0 109.336 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 82' ' ' GLU . . . . . 0.503 ' O ' ' CB ' ' A' ' 86' ' ' CYS . 76.3 mt-10 -70.62 -30.79 67.54 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.478 1.111 . . . . 0.0 110.31 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 17.4 t -71.4 -45.54 62.53 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.46 1.1 . . . . 0.0 109.967 179.978 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 2.1 tm-20 -62.48 -49.97 73.27 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.463 1.102 . . . . 0.0 110.283 -179.963 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 2.5 tptp -67.27 -35.64 79.93 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 109.291 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 86' ' ' CYS . . . . . 0.503 ' CB ' ' O ' ' A' ' 82' ' ' GLU . 10.8 t -63.82 -41.56 97.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.456 1.098 . . . . 0.0 108.306 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 1.9 m-20 -63.23 -48.41 78.35 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 109.272 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 1.6 t-20 -59.39 -42.21 91.19 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 0.0 109.279 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -60.24 -43.1 96.38 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.519 1.137 . . . . 0.0 109.322 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 2.6 t90 -59.1 -41.99 89.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 0.0 108.014 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -59.19 -45.87 89.91 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 0.0 109.32 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 4.8 m-85 -61.37 -50.97 70.75 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 1.142 . . . . 0.0 111.023 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.535 1.147 . . . . 0.0 109.239 -179.962 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 26.5 m . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.053 -0.351 . . . . 0.0 110.053 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -58.04 -40.04 79.9 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 110.32 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 6.2 t -62.84 -46.95 95.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.116 . . . . 0.0 109.279 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 50.4 m-20 -62.56 -36.76 83.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.312 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 25.9 t0 -63.9 -44.26 93.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 109.28 -179.946 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -59.25 -49.61 77.18 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.522 1.139 . . . . 0.0 109.243 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 86.5 t -56.98 -41.92 78.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.134 . . . . 0.0 109.301 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -62.0 -43.42 98.87 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.141 . . . . 0.0 109.284 179.963 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -67.25 -13.25 61.81 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 0.0 109.277 -179.929 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.527 1.142 . . . . 0.0 109.315 179.947 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 1.8 t . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 108.304 -0.998 . . . . 0.0 108.304 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 2.9 tt0 -68.16 -55.45 12.3 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.41 1.069 . . . . 0.0 110.298 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -58.61 -37.07 75.08 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.13 . . . . 0.0 110.006 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -65.75 -43.62 88.4 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.502 1.126 . . . . 0.0 109.591 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -56.97 -50.23 73.31 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 109.284 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 4.6 t80 -58.86 -47.86 83.42 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.55 1.156 . . . . 0.0 110.962 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 32' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -62.48 -27.29 69.03 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.508 1.13 . . . . 0.0 111.006 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 15.3 mttt -71.56 -48.97 45.04 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.422 1.076 . . . . 0.0 109.322 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -58.16 -51.36 58.91 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.497 1.123 . . . . 0.0 111.009 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 14.9 p -60.12 -42.65 90.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.533 0.784 . . . . 0.0 109.356 179.987 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 35.7 t80 -57.76 -44.66 86.28 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.479 1.112 . . . . 0.0 110.988 179.949 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 11.0 m -66.93 -33.88 76.54 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.477 1.111 . . . . 0.0 110.41 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 1.7 t80 -67.78 -51.62 46.82 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.532 1.145 . . . . 0.0 111.035 -180.0 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . 0.416 HG13 ' N ' ' A' ' 40' ' ' THR . 12.2 p -66.0 -29.84 48.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.498 1.123 . . . . 0.0 109.291 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 40' ' ' THR . . . . . 0.416 ' N ' HG13 ' A' ' 39' ' ' VAL . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 0.0 110.406 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.973 0 N-CA-C 111.031 -0.828 . . . . 0.0 111.031 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -47.55 -34.91 8.24 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.52 0.777 . . . . 0.0 110.998 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -59.62 -50.27 74.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.458 1.099 . . . . 0.0 109.331 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 2.5 m-85 -60.58 -47.97 83.86 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 110.987 179.959 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -50.14 -52.19 27.92 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.549 1.156 . . . . 0.0 111.057 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 1.1 mm? -61.46 -39.96 92.76 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.482 0.754 . . . . 0.0 109.332 179.941 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -59.43 -31.99 69.79 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.451 1.094 . . . . 0.0 110.317 180.0 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -76.38 -44.67 35.28 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.551 1.157 . . . . 0.0 110.973 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 36.0 t80 -65.17 -36.41 84.12 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.523 1.139 . . . . 0.0 110.992 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 18.7 tt -74.07 -48.19 38.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.121 . . . . 0.0 109.277 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -67.93 -18.47 64.77 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.516 1.135 . . . . 0.0 110.268 -179.936 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 9.1 ttt180 . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.521 1.138 . . . . 0.0 110.279 179.985 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 62' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 108.015 -1.105 . . . . 0.0 108.015 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -69.81 -52.14 27.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.107 . . . . 0.0 109.974 -179.952 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 3.8 mm? -71.49 -29.74 65.16 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.135 . . . . 0.0 109.333 179.963 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.51 -43.51 80.68 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.433 1.083 . . . . 0.0 109.292 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 66' ' ' VAL . . . . . 0.501 ' O ' ' CB ' ' A' ' 70' ' ' ALA . 9.8 p -72.46 -32.55 42.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.544 1.153 . . . . 0.0 109.302 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . 0.421 ' N ' HG12 ' A' ' 66' ' ' VAL . . . -73.1 -30.38 63.61 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.43 1.081 . . . . 0.0 109.294 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 13.7 t -78.25 -53.11 14.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 109.276 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 35.0 t -62.15 -50.44 80.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 0.0 109.317 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 70' ' ' ALA . . . . . 0.501 ' CB ' ' O ' ' A' ' 66' ' ' VAL . . . -69.65 -31.42 69.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.114 . . . . 0.0 109.312 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . -64.29 -47.33 85.82 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.504 1.127 . . . . 0.0 110.997 179.968 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -66.16 -53.2 40.48 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.519 0.776 . . . . 0.0 109.976 -179.937 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 30.4 t -55.49 -44.02 74.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.447 1.092 . . . . 0.0 109.299 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 74' ' ' VAL . . . . . 0.495 ' CG2' ' O ' ' A' ' 70' ' ' ALA . 31.8 t -65.52 -32.53 58.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.491 1.119 . . . . 0.0 109.31 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 75' ' ' SER . . . . . 0.489 ' O ' ' CB ' ' A' ' 79' ' ' THR . 0.4 OUTLIER -65.89 -41.98 90.85 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.526 1.141 . . . . 0.0 109.996 179.986 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 1.4 t80 -65.31 -51.0 63.51 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.121 . . . . 0.0 111.015 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -62.4 -48.25 83.58 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.537 1.148 . . . . 0.0 111.006 179.974 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 78' ' ' VAL . . . . . 0.507 ' O ' ' CB ' ' A' ' 82' ' ' GLU . 35.4 t -66.05 -25.69 36.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.484 0.755 . . . . 0.0 109.333 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 79' ' ' THR . . . . . 0.489 ' CB ' ' O ' ' A' ' 75' ' ' SER . 1.5 m -74.92 -36.05 62.17 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.134 . . . . 0.0 110.373 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 2.6 mtt85 -70.61 -44.47 67.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.446 1.091 . . . . 0.0 110.321 -179.978 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 9.2 m -73.34 -44.57 54.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.454 1.096 . . . . 0.0 109.329 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 82' ' ' GLU . . . . . 0.507 ' CB ' ' O ' ' A' ' 78' ' ' VAL . 0.4 OUTLIER -65.95 -30.56 71.15 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.107 . . . . 0.0 110.254 -179.971 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 83' ' ' SER . . . . . 0.483 ' CB ' ' O ' ' A' ' 79' ' ' THR . 7.3 m -72.26 -47.66 48.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.553 1.158 . . . . 0.0 109.998 -179.954 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -58.15 -44.86 88.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.133 . . . . 0.0 110.278 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 4.9 mttp -73.25 -36.85 66.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 0.0 109.302 -179.945 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 86' ' ' CYS . . . . . 0.548 ' O ' ' CD1' ' A' ' 90' ' ' TRP . 1.7 m -59.13 -42.38 90.49 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.484 1.115 . . . . 0.0 108.271 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 87' ' ' ASN . . . . . 0.504 ' HA ' ' CE3' ' A' ' 90' ' ' TRP . 4.8 t30 -67.68 -49.08 64.61 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.11 . . . . 0.0 109.345 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 1.8 t-20 -54.04 -39.29 66.06 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 109.307 179.954 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -65.68 -46.32 79.53 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.529 1.143 . . . . 0.0 109.329 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 90' ' ' TRP . . . . . 0.548 ' CD1' ' O ' ' A' ' 86' ' ' CYS . 22.9 m0 -57.02 -42.98 81.38 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.484 1.115 . . . . 0.0 108.018 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -58.34 -48.01 81.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.484 1.115 . . . . 0.0 109.337 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 8.5 m-85 -58.34 -47.61 83.2 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.139 . . . . 0.0 110.983 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.436 1.085 . . . . 0.0 109.299 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 110.042 -0.355 . . . . 0.0 110.042 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 4.6 mtt-85 -58.11 -41.83 84.39 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 0.0 110.305 179.974 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 54.1 t -66.5 -37.62 79.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 0.0 109.315 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -67.02 -31.53 72.13 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.467 1.104 . . . . 0.0 109.308 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 51.9 m-20 -76.28 -35.99 58.61 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 0.0 109.289 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -67.68 -50.92 55.22 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 0.0 109.257 -179.955 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 11.6 p -65.16 -36.08 76.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.115 . . . . 0.0 109.272 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -62.66 -40.19 96.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 109.3 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -70.59 -11.53 60.99 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.118 . . . . 0.0 109.301 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 0.0 109.32 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 108.351 -0.981 . . . . 0.0 108.351 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 5.6 tt0 -71.68 -38.75 70.58 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.486 1.116 . . . . 0.0 110.258 -179.963 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 40.2 t -66.62 -42.84 86.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.11 . . . . 0.0 110.005 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 2.1 m170 -63.46 -49.01 75.32 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.517 1.136 . . . . 0.0 109.602 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -56.6 -52.12 66.06 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.506 1.129 . . . . 0.0 109.257 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 2.4 m-85 -56.39 -43.24 79.08 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.462 1.101 . . . . 0.0 110.962 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 32' ' ' MET . . . . . . . . . . . . . 13.3 ttt -57.92 -50.54 73.0 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.146 . . . . 0.0 111.008 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 30.6 tttt -55.0 -49.03 72.52 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.479 1.112 . . . . 0.0 109.273 -179.967 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -60.97 -38.67 95.88 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.501 1.125 . . . . 0.0 110.99 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . 0.474 ' O ' ' CG2' ' A' ' 39' ' ' VAL . 76.4 t -63.83 -37.68 80.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.538 0.787 . . . . 0.0 109.273 -179.968 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 12.5 t80 -65.91 -48.12 72.5 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.536 1.147 . . . . 0.0 111.042 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 17.6 m -60.0 -38.64 83.22 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.468 1.105 . . . . 0.0 110.414 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 3.7 m-85 -74.19 -37.18 64.0 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.112 . . . . 0.0 110.977 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . 0.474 ' CG2' ' O ' ' A' ' 35' ' ' VAL . 24.7 t -58.18 -49.44 81.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 109.303 -179.966 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 1.4 p . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.541 1.151 . . . . 0.0 110.443 179.969 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 43' ' ' GLY . . . . . 0.447 ' O ' ' N ' ' A' ' 46' ' ' PHE . . . . . . . . 0 CA--C 1.53 1.001 0 N-CA-C 111.001 -0.84 . . . . 0.0 111.001 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 44' ' ' MET . . . . . 0.418 ' C ' ' O ' ' A' ' 43' ' ' GLY . 0.0 OUTLIER -36.64 -48.65 0.72 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.52 0.776 . . . . 0.0 110.978 -179.965 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -56.77 -50.68 71.57 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.475 1.11 . . . . 0.0 109.287 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . 0.447 ' N ' ' O ' ' A' ' 43' ' ' GLY . 12.0 m-85 -61.33 -32.07 71.94 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.482 1.114 . . . . 0.0 110.994 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -62.93 -53.91 37.21 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.478 1.111 . . . . 0.0 111.007 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -59.83 -49.03 79.29 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.461 0.742 . . . . 0.0 109.224 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -56.95 -40.6 76.72 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.532 1.145 . . . . 0.0 110.324 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 10.5 mtm -65.45 -43.86 89.08 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.533 1.146 . . . . 0.0 111.023 179.976 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 51' ' ' PHE . . . . . 0.404 ' CD1' ' C ' ' A' ' 51' ' ' PHE . 7.8 t80 -57.64 -46.88 83.59 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.111 . . . . 0.0 110.991 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -74.0 -28.01 23.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 0.0 109.32 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 63.5 mm-40 -76.97 -17.77 58.67 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 0.0 110.288 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 2.4 ttt85 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 0.0 110.289 -179.994 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 62' ' ' TRP . . . . . . . . . . . . . 1.2 t90 . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 108.037 -1.097 . . . . 0.0 108.037 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -68.28 -45.38 73.22 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.524 1.14 . . . . 0.0 109.998 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 64' ' ' LEU . . . . . 0.469 ' O ' ' CG2' ' A' ' 68' ' ' VAL . 0.2 OUTLIER -74.05 -30.31 62.33 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 0.0 109.33 179.952 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 36.6 tp -70.16 -43.22 71.3 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.541 1.151 . . . . 0.0 109.348 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 66' ' ' VAL . . . . . 0.506 ' O ' ' CB ' ' A' ' 70' ' ' ALA . 0.3 OUTLIER -72.39 -32.38 42.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.124 . . . . 0.0 109.321 179.982 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . 0.414 ' N ' HG11 ' A' ' 66' ' ' VAL . . . -73.1 -30.02 63.35 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 0.0 109.281 -179.968 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 68' ' ' VAL . . . . . 0.469 ' CG2' ' O ' ' A' ' 64' ' ' LEU . 42.7 t -78.47 -53.09 14.52 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.489 1.118 . . . . 0.0 109.268 -179.966 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 95.0 t -62.17 -50.37 80.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.506 1.129 . . . . 0.0 109.306 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 70' ' ' ALA . . . . . 0.506 ' CB ' ' O ' ' A' ' 66' ' ' VAL . . . -68.96 -33.84 74.36 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.127 . . . . 0.0 109.259 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 71' ' ' GLY . . . . . 0.503 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -65.86 -37.13 93.03 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.502 1.126 . . . . 0.0 111.022 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -71.64 -53.23 14.29 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.481 0.754 . . . . 0.0 110.015 -179.953 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 54.9 t -56.69 -51.89 60.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.536 1.147 . . . . 0.0 109.28 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 74' ' ' VAL . . . . . . . . . . . . . 42.7 t -64.7 -30.28 49.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.46 1.1 . . . . 0.0 109.314 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 75' ' ' SER . . . . . 0.503 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 2.0 t -66.03 -44.69 83.93 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.538 1.149 . . . . 0.0 109.988 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 3.3 m-85 -64.82 -51.63 61.1 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.517 1.136 . . . . 0.0 110.986 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -61.39 -49.17 80.15 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.468 1.105 . . . . 0.0 110.966 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 72.4 t -65.24 -28.1 43.72 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.464 0.744 . . . . 0.0 109.295 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 79' ' ' THR . . . . . 0.484 ' O ' ' CB ' ' A' ' 83' ' ' SER . 1.4 m -71.58 -36.0 70.74 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.546 1.154 . . . . 0.0 110.375 -179.963 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 48.1 mtt-85 -71.16 -44.25 65.89 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.49 1.119 . . . . 0.0 110.285 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 77.0 t -68.99 -49.5 62.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.522 1.139 . . . . 0.0 109.343 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 4.4 mt-10 -63.55 -35.87 81.9 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.117 . . . . 0.0 110.287 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 83' ' ' SER . . . . . 0.484 ' CB ' ' O ' ' A' ' 79' ' ' THR . 4.0 m -61.99 -52.8 62.54 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.119 . . . . 0.0 109.995 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -56.86 -42.52 79.89 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 0.0 110.283 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 1.8 tttp -67.79 -33.41 74.76 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.123 . . . . 0.0 109.335 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -67.45 -42.81 82.47 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 0.0 108.339 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 1.6 t-20 -61.07 -48.65 80.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.117 . . . . 0.0 109.241 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 1.8 m120 -62.41 -38.0 87.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 0.0 109.281 -179.958 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 7.1 tp -61.3 -44.09 97.78 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.546 1.154 . . . . 0.0 109.323 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 4.2 t90 -60.94 -43.28 98.88 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.525 1.141 . . . . 0.0 107.999 179.972 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 16.8 mt -59.7 -36.39 76.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 109.284 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 2.7 m-85 -75.17 -32.79 61.37 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 111.047 179.949 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 3.0 mm? . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.478 1.111 . . . . 0.0 109.269 179.971 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 46.8 t . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 110.031 -0.359 . . . . 0.0 110.031 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 2.8 mpt_? -58.07 -34.67 70.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 110.274 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 79.6 t -70.93 -41.77 77.1 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.45 1.094 . . . . 0.0 109.325 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -65.27 -37.4 87.09 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.469 1.105 . . . . 0.0 109.311 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -64.76 -52.27 57.86 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 0.0 109.338 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -52.65 -45.86 66.91 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.497 1.123 . . . . 0.0 109.277 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 61.7 t -65.57 -37.08 79.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.114 . . . . 0.0 109.316 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -63.17 -30.22 71.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.51 1.132 . . . . 0.0 109.279 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -69.81 -26.9 64.47 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 109.28 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 109.32 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 108.266 -1.012 . . . . 0.0 108.266 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -70.68 -60.04 2.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 110.343 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 11.0 t -62.67 -23.12 66.95 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.48 1.113 . . . . 0.0 110.018 179.951 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 78.6 t60 -72.49 -48.75 38.18 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.468 1.105 . . . . 0.0 109.593 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -60.17 -51.99 67.21 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.526 1.141 . . . . 0.0 109.332 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 1.9 t80 -57.9 -46.2 85.3 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.561 1.163 . . . . 0.0 111.008 179.941 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 32' ' ' MET . . . . . 0.474 ' O ' ' CB ' ' A' ' 36' ' ' PHE . 4.9 ttp -65.24 -29.59 70.4 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.461 1.101 . . . . 0.0 111.016 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 2.1 ttpt -67.72 -48.42 66.56 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.482 1.114 . . . . 0.0 109.336 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -60.78 -51.64 57.37 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.509 1.131 . . . . 0.0 110.993 180.0 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 96.0 t -64.26 -31.43 53.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.431 0.724 . . . . 0.0 109.277 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 36' ' ' PHE . . . . . 0.704 ' CE1' ' CG ' ' A' ' 76' ' ' TYR . 3.4 t80 -67.15 -46.75 73.11 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 111.003 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -64.84 -38.57 91.43 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.456 1.098 . . . . 0.0 110.404 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 21.4 t80 -67.61 -54.31 20.81 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 0.0 111.0 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 54.9 t -61.03 -30.02 46.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.506 1.129 . . . . 0.0 109.311 179.943 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 3.6 m . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.497 1.123 . . . . 0.0 110.429 179.977 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.033 0 N-CA-C 111.036 -0.826 . . . . 0.0 111.036 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 2.8 ttp -49.62 -48.65 48.88 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.508 0.77 . . . . 0.0 110.998 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -51.35 -45.52 62.37 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.517 1.135 . . . . 0.0 109.277 -179.976 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 2.1 t80 -60.32 -46.9 88.25 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.54 1.15 . . . . 0.0 111.014 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -53.68 -48.99 59.62 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.505 1.128 . . . . 0.0 111.037 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 26.4 tp -59.41 -48.54 81.26 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.51 0.771 . . . . 0.0 109.31 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -56.92 -38.65 73.16 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.524 1.14 . . . . 0.0 110.292 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 77.7 mtp -63.58 -45.4 90.59 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 111.003 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 57.0 t80 -60.87 -43.12 98.86 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.449 1.093 . . . . 0.0 110.955 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 8.6 mt -69.02 -39.88 80.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.502 1.127 . . . . 0.0 109.248 -179.939 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 2.4 mt-30 -64.82 -32.55 74.3 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.523 1.139 . . . . 0.0 110.311 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.516 1.135 . . . . 0.0 110.275 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 62' ' ' TRP . . . . . 0.49 ' O ' ' CG2' ' A' ' 66' ' ' VAL . 3.7 p90 . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 107.978 -1.119 . . . . 0.0 107.978 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 3.3 m -64.61 -38.24 90.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 110.002 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -66.16 -49.96 65.59 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.534 1.146 . . . . 0.0 109.329 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 3.7 tp -61.07 -34.68 75.29 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.488 1.118 . . . . 0.0 109.273 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 66' ' ' VAL . . . . . 0.49 ' CG2' ' O ' ' A' ' 62' ' ' TRP . 74.1 t -72.05 -35.19 52.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.127 . . . . 0.0 109.324 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.53 -29.5 62.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.445 1.091 . . . . 0.0 109.345 179.936 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 14.5 t -73.28 -53.38 18.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 0.0 109.308 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 69' ' ' VAL . . . . . 0.402 ' CG1' ' N ' ' A' ' 70' ' ' ALA . 8.0 p -64.88 -50.09 76.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.501 1.125 . . . . 0.0 109.296 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 70' ' ' ALA . . . . . 0.478 ' CB ' ' O ' ' A' ' 66' ' ' VAL . . . -63.04 -34.15 76.95 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.487 1.117 . . . . 0.0 109.235 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 71' ' ' GLY . . . . . 0.497 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -69.24 -33.04 72.77 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.532 1.145 . . . . 0.0 110.993 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 7.8 t -70.55 -53.04 17.66 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.535 0.785 . . . . 0.0 110.005 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 99.6 t -61.14 -51.79 69.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.489 1.118 . . . . 0.0 109.254 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 74' ' ' VAL . . . . . . . . . . . . . 45.3 t -61.22 -33.32 55.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.513 1.133 . . . . 0.0 109.295 -179.969 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 75' ' ' SER . . . . . 0.497 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 1.6 m -60.55 -48.85 79.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 0.0 109.99 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 76' ' ' TYR . . . . . 0.704 ' CG ' ' CE1' ' A' ' 36' ' ' PHE . 9.2 m-85 -62.66 -48.25 80.16 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 0.0 111.024 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -57.41 -49.28 74.25 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.477 1.111 . . . . 0.0 111.0 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 78' ' ' VAL . . . . . 0.501 ' O ' ' CB ' ' A' ' 82' ' ' GLU . 3.2 p -68.36 -24.61 29.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.514 0.773 . . . . 0.0 109.294 179.95 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 79' ' ' THR . . . . . 0.494 ' O ' ' CB ' ' A' ' 83' ' ' SER . 0.9 OUTLIER -73.8 -34.88 64.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.566 1.166 . . . . 0.0 110.413 -179.973 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -74.85 -44.26 50.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.136 . . . . 0.0 110.278 -179.967 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 81' ' ' VAL . . . . . 0.448 ' CG1' ' HA ' ' A' ' 78' ' ' VAL . 9.6 p -71.69 -37.98 64.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.528 1.143 . . . . 0.0 109.29 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 82' ' ' GLU . . . . . 0.501 ' CB ' ' O ' ' A' ' 78' ' ' VAL . 15.2 tt0 -75.75 -27.46 58.1 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 110.274 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 83' ' ' SER . . . . . 0.494 ' CB ' ' O ' ' A' ' 79' ' ' THR . 6.2 t -73.2 -43.55 61.15 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.476 1.11 . . . . 0.0 110.0 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 7.6 tt0 -69.58 -44.58 70.52 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.509 1.131 . . . . 0.0 110.295 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 8.5 tttt -67.91 -46.06 72.62 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.477 1.111 . . . . 0.0 109.36 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 86' ' ' CYS . . . . . 0.5 ' CB ' ' O ' ' A' ' 82' ' ' GLU . 50.8 t -63.79 -34.62 78.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 108.286 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 5.2 m-20 -62.31 -49.06 77.13 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.517 1.136 . . . . 0.0 109.323 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 27.2 t30 -58.47 -44.76 89.44 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.542 1.151 . . . . 0.0 109.316 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -57.73 -46.5 84.35 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 109.355 179.965 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 6.3 t-105 -61.71 -40.62 95.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.516 1.135 . . . . 0.0 108.033 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 2.2 tt -59.76 -34.79 73.44 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.478 1.111 . . . . 0.0 109.31 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 4.0 m-85 -75.09 -42.78 56.01 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 111.017 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 4.2 tt . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.532 1.145 . . . . 0.0 109.297 -179.997 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.454 -0.259 0 N-CA-C 110.001 -0.37 . . . . 0.0 110.001 . . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 4.7 mmt180 -59.33 -41.07 88.27 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 110.277 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 24.8 t -70.58 -37.03 68.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.116 . . . . 0.0 109.322 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -66.28 -32.92 74.62 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.138 . . . . 0.0 109.261 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -76.61 -38.35 54.93 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.487 1.117 . . . . 0.0 109.304 -179.963 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -61.07 -51.19 70.2 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.12 . . . . 0.0 109.321 179.935 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 10.0 p -68.31 -37.7 78.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.499 1.125 . . . . 0.0 109.309 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -56.65 -42.22 78.54 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.473 1.108 . . . . 0.0 109.298 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -70.7 -20.19 62.69 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.53 1.144 . . . . 0.0 109.267 -179.953 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.516 0 O-C-N 124.529 1.143 . . . . 0.0 109.288 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 9.0 t . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 108.299 -1.0 . . . . 0.0 108.299 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -70.73 -56.85 5.45 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.465 1.103 . . . . 0.0 110.325 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 28' ' ' SER . . . . . 0.402 ' CB ' ' OE1' ' A' ' 84' ' ' GLU . 0.1 OUTLIER -61.37 -34.71 75.76 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.515 1.135 . . . . 0.0 110.047 179.971 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 1.1 t-80 -63.55 -49.08 74.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 0.0 109.58 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -56.57 -49.2 75.56 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.479 1.112 . . . . 0.0 109.292 180.0 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -61.93 -36.7 82.14 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 0.0 110.993 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 32' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -61.42 -44.0 97.89 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.498 1.124 . . . . 0.0 110.998 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.64 -42.22 87.06 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.461 1.101 . . . . 0.0 109.279 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -58.33 -52.68 51.27 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.463 1.102 . . . . 0.0 110.986 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . 0.477 ' O ' ' CG2' ' A' ' 39' ' ' VAL . 9.4 p -63.11 -33.51 61.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.468 0.746 . . . . 0.0 109.306 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 56.6 t80 -66.75 -42.49 86.12 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.115 . . . . 0.0 110.997 -179.961 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 2.3 m -67.5 -37.73 83.27 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.467 1.104 . . . . 0.0 110.396 179.951 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 2.2 m-85 -74.0 -36.9 64.53 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.521 1.138 . . . . 0.0 111.005 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . 0.477 ' CG2' ' O ' ' A' ' 35' ' ' VAL . 53.6 t -67.65 -39.63 82.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.484 1.115 . . . . 0.0 109.324 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 13.7 t . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 0.0 110.424 179.985 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.011 0 N-CA-C 111.0 -0.84 . . . . 0.0 111.0 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 3.5 ttt -51.02 -45.38 61.22 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 0.762 . . . . 0.0 111.026 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -51.19 -50.96 58.01 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.534 1.146 . . . . 0.0 109.299 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . 0.436 ' O ' ' CE ' ' A' ' 50' ' ' MET . 30.8 m-85 -61.04 -37.36 82.31 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.547 1.154 . . . . 0.0 110.949 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -64.16 -38.17 95.57 Favored Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.47 1.107 . . . . 0.0 110.991 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -67.58 -49.01 65.23 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.488 0.758 . . . . 0.0 109.265 -179.949 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -59.63 -42.57 92.99 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.563 1.165 . . . . 0.0 110.31 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 50' ' ' MET . . . . . 0.436 ' CE ' ' O ' ' A' ' 46' ' ' PHE . 2.3 mpp? -62.04 -47.11 86.17 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.489 1.118 . . . . 0.0 111.018 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 1.5 m-85 -58.15 -43.28 87.27 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 111.012 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 8.3 mt -69.36 -34.0 60.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.454 1.097 . . . . 0.0 109.295 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 19.9 mm-40 -72.47 -24.16 61.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 1.132 . . . . 0.0 110.318 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 41.2 ttt-85 . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.472 1.108 . . . . 0.0 110.281 179.985 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 62' ' ' TRP . . . . . . . . . . . . . 17.4 p-90 . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 108.014 -1.106 . . . . 0.0 108.014 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 26.4 t -69.77 -50.56 42.0 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.109 . . . . 0.0 109.981 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -71.67 -29.78 64.97 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.509 1.131 . . . . 0.0 109.319 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -67.17 -45.05 78.13 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.535 1.147 . . . . 0.0 109.296 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 66' ' ' VAL . . . . . 0.49 ' O ' ' CB ' ' A' ' 70' ' ' ALA . 0.3 OUTLIER -71.87 -31.76 42.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.117 . . . . 0.0 109.31 -179.977 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.15 -29.7 63.06 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.549 1.155 . . . . 0.0 109.287 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 4.3 t -77.04 -53.12 15.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.536 1.147 . . . . 0.0 109.312 -179.997 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 69' ' ' VAL . . . . . 0.515 ' CG1' ' N ' ' A' ' 70' ' ' ALA . 0.5 OUTLIER -63.04 -50.02 81.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.111 . . . . 0.0 109.307 -179.983 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 70' ' ' ALA . . . . . 0.515 ' N ' ' CG1' ' A' ' 69' ' ' VAL . . . -67.84 -32.32 72.76 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.478 1.111 . . . . 0.0 109.286 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 71' ' ' GLY . . . . . 0.491 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -68.59 -36.89 84.27 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.495 1.122 . . . . 0.0 111.019 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -70.31 -53.32 17.27 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 0.776 . . . . 0.0 109.965 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 3.9 t -60.07 -51.5 72.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.478 1.111 . . . . 0.0 109.296 -179.951 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 74' ' ' VAL . . . . . 0.5 ' CG2' ' O ' ' A' ' 70' ' ' ALA . 92.0 t -62.17 -30.35 48.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 109.276 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 75' ' ' SER . . . . . 0.491 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 1.9 t -66.18 -44.83 82.87 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 109.994 179.986 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 2.5 m-85 -63.67 -51.45 65.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.471 1.107 . . . . 0.0 110.972 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -61.95 -49.45 75.36 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.485 1.115 . . . . 0.0 110.978 -179.969 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 78' ' ' VAL . . . . . 0.495 ' O ' ' CB ' ' A' ' 82' ' ' GLU . 54.4 t -64.19 -26.86 41.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.535 0.785 . . . . 0.0 109.33 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 79' ' ' THR . . . . . 0.445 ' CB ' ' O ' ' A' ' 75' ' ' SER . 1.8 m -74.18 -35.72 64.0 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.128 . . . . 0.0 110.44 179.948 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -70.08 -44.37 69.2 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.467 1.104 . . . . 0.0 110.3 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 81' ' ' VAL . . . . . 0.443 ' CG1' ' HA ' ' A' ' 78' ' ' VAL . 5.6 p -74.98 -33.31 29.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.509 1.131 . . . . 0.0 109.283 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 82' ' ' GLU . . . . . 0.495 ' CB ' ' O ' ' A' ' 78' ' ' VAL . 1.4 tm-20 -72.02 -36.8 69.8 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.106 . . . . 0.0 110.255 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 12.8 t -69.57 -53.18 20.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.456 1.097 . . . . 0.0 110.015 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 84' ' ' GLU . . . . . 0.402 ' OE1' ' CB ' ' A' ' 28' ' ' SER . 0.7 OUTLIER -58.55 -47.82 82.94 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.561 1.163 . . . . 0.0 110.292 -179.983 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 31.4 tttp -67.35 -29.66 69.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.497 1.123 . . . . 0.0 109.273 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 1.2 m -62.67 -48.17 80.47 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 108.308 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 7.6 t30 -61.99 -47.97 82.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.134 . . . . 0.0 109.297 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 42.0 t30 -58.05 -35.69 71.7 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.456 1.097 . . . . 0.0 109.322 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -66.76 -44.83 80.37 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 0.0 109.305 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 2.9 t90 -56.85 -40.64 76.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 0.0 108.005 179.964 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -62.21 -47.99 81.99 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.554 1.159 . . . . 0.0 109.322 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -57.42 -46.86 83.05 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.494 1.122 . . . . 0.0 111.021 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 6.0 tt . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.487 1.117 . . . . 0.0 109.313 179.985 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.454 -0.267 0 N-CA-C 109.979 -0.378 . . . . 0.0 109.979 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -58.04 -43.36 86.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.13 . . . . 0.0 110.28 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 73.4 t -62.43 -44.59 99.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.118 . . . . 0.0 109.288 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -62.0 -38.42 88.55 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.128 . . . . 0.0 109.337 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 2.3 t70 -61.92 -52.46 63.97 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.498 1.124 . . . . 0.0 109.28 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -51.15 -51.57 52.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 109.321 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 72.0 t -56.89 -47.58 82.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.124 . . . . 0.0 109.32 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -55.61 -35.55 65.97 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 109.303 -179.973 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -66.69 -30.75 71.07 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.126 . . . . 0.0 109.284 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 1.2 tttp . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.44 1.088 . . . . 0.0 109.288 -179.991 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 108.313 -0.995 . . . . 0.0 108.313 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -69.87 -58.14 4.22 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.467 1.104 . . . . 0.0 110.257 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -55.76 -41.16 73.6 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.495 1.122 . . . . 0.0 110.012 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -60.45 -48.45 81.69 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 109.609 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -55.74 -51.9 65.76 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.137 . . . . 0.0 109.359 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 21.7 t80 -56.43 -46.29 80.34 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.114 . . . . 0.0 110.993 179.962 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 32' ' ' MET . . . . . . . . . . . . . 2.0 ttp -60.26 -42.29 95.04 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.486 1.116 . . . . 0.0 111.017 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -58.26 -48.98 78.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.113 . . . . 0.0 109.304 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -56.29 -50.18 63.85 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.498 1.124 . . . . 0.0 110.973 179.99 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 78.9 t -62.44 -32.6 55.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.503 0.766 . . . . 0.0 109.319 179.99 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 10.0 t80 -62.24 -48.14 81.27 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.497 1.123 . . . . 0.0 110.995 -179.959 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 37' ' ' THR . . . . . 0.43 HG23 ' N ' ' A' ' 38' ' ' PHE . 10.0 t -68.53 -33.39 74.04 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.109 . . . . 0.0 110.416 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 38' ' ' PHE . . . . . 0.43 ' N ' HG23 ' A' ' 37' ' ' THR . 1.8 m-85 -66.3 -52.72 44.54 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 111.001 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 12.3 p -66.18 -30.8 51.06 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 0.0 109.287 179.971 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 80.8 m . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 110.433 180.0 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 43' ' ' GLY . . . . . 0.428 ' O ' ' N ' ' A' ' 46' ' ' PHE . . . . . . . . 0 CA--C 1.53 0.986 0 N-CA-C 111.029 -0.828 . . . . 0.0 111.029 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 2.4 mtt -37.66 -46.65 0.89 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.456 0.739 . . . . 0.0 110.925 -179.954 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -55.7 -51.13 68.37 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.499 1.125 . . . . 0.0 109.288 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . 0.428 ' N ' ' O ' ' A' ' 43' ' ' GLY . 21.1 m-85 -61.78 -37.94 86.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.452 1.095 . . . . 0.0 111.007 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -59.0 -46.69 93.34 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.483 1.115 . . . . 0.0 110.99 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -63.36 -49.16 74.98 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 0.754 . . . . 0.0 109.296 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 2.8 mt-30 -55.34 -43.95 75.45 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.493 1.121 . . . . 0.0 110.259 -179.957 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 15.5 mtt -61.33 -47.46 85.82 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 110.96 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 1.2 t80 -56.28 -41.17 75.42 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.511 1.132 . . . . 0.0 110.963 -179.964 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 59.5 mt -74.16 -33.95 36.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.43 1.081 . . . . 0.0 109.303 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -74.85 -15.68 60.71 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.544 1.153 . . . . 0.0 110.274 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.548 1.155 . . . . 0.0 110.282 -179.946 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 62' ' ' TRP . . . . . . . . . . . . . 24.1 t90 . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 108.002 -1.11 . . . . 0.0 108.002 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 20.3 t -67.5 -43.53 80.67 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.504 1.127 . . . . 0.0 109.987 -179.988 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 64' ' ' LEU . . . . . 0.463 ' O ' ' CG2' ' A' ' 68' ' ' VAL . 0.1 OUTLIER -74.08 -31.85 63.0 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.44 1.088 . . . . 0.0 109.274 -179.974 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 2.3 tt -67.76 -44.5 77.33 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.491 1.119 . . . . 0.0 109.338 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 66' ' ' VAL . . . . . 0.477 ' O ' ' CB ' ' A' ' 70' ' ' ALA . 6.0 p -72.18 -31.84 40.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.461 1.101 . . . . 0.0 109.286 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.58 -29.46 62.42 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.518 1.136 . . . . 0.0 109.333 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 68' ' ' VAL . . . . . 0.463 ' CG2' ' O ' ' A' ' 64' ' ' LEU . 41.7 t -78.12 -50.79 18.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 109.306 179.942 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 92.9 t -64.9 -50.62 74.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 0.0 109.259 -179.957 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 70' ' ' ALA . . . . . 0.477 ' CB ' ' O ' ' A' ' 66' ' ' VAL . . . -67.69 -36.11 80.05 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.522 1.139 . . . . 0.0 109.279 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 71' ' ' GLY . . . . . 0.501 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -67.26 -34.08 84.57 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.464 1.103 . . . . 0.0 110.971 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -70.68 -53.14 16.87 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.465 0.744 . . . . 0.0 109.979 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 71.7 t -60.6 -52.13 65.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.47 1.106 . . . . 0.0 109.332 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 74' ' ' VAL . . . . . . . . . . . . . 44.6 t -61.0 -33.01 54.06 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.477 1.111 . . . . 0.0 109.313 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 75' ' ' SER . . . . . 0.501 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 1.8 m -62.07 -49.49 75.73 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.12 . . . . 0.0 110.007 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 3.5 m-85 -59.96 -51.44 69.66 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.488 1.117 . . . . 0.0 110.974 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -61.4 -34.5 88.53 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.517 1.136 . . . . 0.0 111.0 -179.947 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 78' ' ' VAL . . . . . 0.509 ' O ' ' CB ' ' A' ' 82' ' ' GLU . 4.9 t -74.22 -27.93 22.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.524 0.779 . . . . 0.0 109.259 -179.972 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 79' ' ' THR . . . . . 0.474 ' O ' ' CB ' ' A' ' 83' ' ' SER . 0.5 OUTLIER -74.01 -36.66 64.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 110.402 -179.999 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 80' ' ' ARG . . . . . 0.401 ' N ' HG23 ' A' ' 79' ' ' THR . 2.1 mtt-85 -73.31 -44.55 58.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 110.311 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 61.8 t -70.8 -44.45 76.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 109.314 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 82' ' ' GLU . . . . . 0.509 ' CB ' ' O ' ' A' ' 78' ' ' VAL . 1.8 tt0 -68.53 -28.77 67.28 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.493 1.121 . . . . 0.0 110.298 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 83' ' ' SER . . . . . 0.474 ' CB ' ' O ' ' A' ' 79' ' ' THR . 3.4 m -69.41 -52.01 30.99 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.099 . . . . 0.0 109.999 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -59.65 -44.52 93.51 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.481 1.113 . . . . 0.0 110.296 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 9.2 ttmt -69.27 -32.77 72.17 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.497 1.123 . . . . 0.0 109.332 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 86' ' ' CYS . . . . . 0.401 ' SG ' ' O ' ' A' ' 82' ' ' GLU . 2.2 m -68.38 -37.75 80.71 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.465 1.103 . . . . 0.0 108.315 179.959 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 60.6 m-20 -65.28 -48.9 71.57 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.507 1.129 . . . . 0.0 109.346 179.927 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -59.48 -44.51 93.04 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 0.0 109.315 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -61.99 -44.23 97.17 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.509 1.131 . . . . 0.0 109.295 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 1.1 t90 -57.11 -39.58 75.36 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.525 1.141 . . . . 0.0 107.985 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -61.82 -47.54 84.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 109.304 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 9.7 m-85 -59.15 -51.27 70.73 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 110.975 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.132 . . . . 0.0 109.297 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 7' ' ' SER . . . . . 0.4 ' O ' ' OD1' ' A' ' 11' ' ' ASP . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 110.006 -0.368 . . . . 0.0 110.006 . . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -63.92 -45.88 87.3 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.544 1.153 . . . . 0.0 110.278 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 55.4 t -64.68 -41.05 91.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 0.0 109.318 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 3.9 t0 -63.83 -32.92 74.59 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.546 1.153 . . . . 0.0 109.3 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' ASP . . . . . 0.4 ' OD1' ' O ' ' A' ' 7' ' ' SER . 0.7 OUTLIER -73.79 -40.38 63.47 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 109.339 179.941 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -58.83 -48.62 80.7 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.516 1.135 . . . . 0.0 109.321 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 12.0 p -67.03 -37.51 79.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.139 . . . . 0.0 109.313 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -55.95 -41.98 75.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 109.301 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -65.22 -26.96 68.35 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.479 1.112 . . . . 0.0 109.299 -179.954 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 0.0 109.332 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 19.7 t . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 108.307 -0.997 . . . . 0.0 108.307 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -71.66 -52.27 18.77 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.496 1.123 . . . . 0.0 110.299 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 20.9 t -61.44 -35.0 76.37 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.142 . . . . 0.0 109.984 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -67.74 -45.98 73.43 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 0.0 109.624 179.966 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -57.04 -44.15 82.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.274 179.969 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 1.4 t80 -64.1 -48.07 77.59 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.464 1.102 . . . . 0.0 110.967 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 32' ' ' MET . . . . . 0.486 ' O ' ' CB ' ' A' ' 36' ' ' PHE . 0.0 OUTLIER -64.1 -25.45 68.1 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.482 1.114 . . . . 0.0 111.028 179.974 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -73.73 -49.04 27.53 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.563 1.164 . . . . 0.0 109.301 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -64.68 -43.01 96.97 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.487 1.117 . . . . 0.0 111.038 179.972 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 55.5 t -69.76 -33.76 57.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.499 0.764 . . . . 0.0 109.268 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 36' ' ' PHE . . . . . 0.486 ' CB ' ' O ' ' A' ' 32' ' ' MET . 2.5 t80 -65.06 -48.07 75.08 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.547 1.155 . . . . 0.0 110.984 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 3.1 t -68.83 -34.22 75.13 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.113 . . . . 0.0 110.379 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 1.6 m-85 -63.9 -47.03 82.2 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.465 1.103 . . . . 0.0 111.029 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 88.7 t -72.35 -30.48 35.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.528 1.142 . . . . 0.0 109.239 -179.97 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 1.8 m . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 110.398 -179.976 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 43' ' ' GLY . . . . . 0.439 ' O ' ' N ' ' A' ' 46' ' ' PHE . . . . . . . . 0 CA--C 1.53 0.989 0 N-CA-C 110.983 -0.847 . . . . 0.0 110.983 . . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -38.7 -40.3 0.59 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.462 0.742 . . . . 0.0 111.024 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -57.66 -50.93 71.56 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 0.0 109.343 179.946 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . 0.439 ' N ' ' O ' ' A' ' 43' ' ' GLY . 24.5 m-85 -60.63 -36.75 79.41 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.112 . . . . 0.0 111.019 179.97 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -58.97 -54.08 41.07 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.487 1.117 . . . . 0.0 110.998 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 13.3 tp -58.59 -49.06 78.85 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.47 0.747 . . . . 0.0 109.281 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 49' ' ' GLN . . . . . 0.468 ' HA ' ' CD1' ' A' ' 52' ' ' ILE . 0.2 OUTLIER -57.62 -30.81 65.65 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 110.282 -179.976 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -72.83 -40.21 65.96 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.484 1.115 . . . . 0.0 110.991 -179.965 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 15.2 t80 -68.51 -40.63 80.76 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 110.968 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 52' ' ' ILE . . . . . 0.468 ' CD1' ' HA ' ' A' ' 49' ' ' GLN . 5.1 pt -73.27 -48.24 43.44 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.523 1.14 . . . . 0.0 109.313 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -70.07 -16.94 63.21 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.495 1.122 . . . . 0.0 110.324 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.496 1.123 . . . . 0.0 110.299 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 62' ' ' TRP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.347 0 N-CA-C 108.001 -1.111 . . . . 0.0 108.001 . . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -64.31 -50.67 66.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 0.0 109.972 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 64' ' ' LEU . . . . . 0.408 ' CD1' ' HG2' ' A' ' 49' ' ' GLN . 0.5 OUTLIER -62.48 -38.72 90.95 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.453 1.096 . . . . 0.0 109.324 179.99 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 1.9 tt -64.07 -36.12 82.96 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 109.324 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 3.8 t -72.42 -36.29 54.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.437 1.085 . . . . 0.0 109.289 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -72.25 -29.69 64.17 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.491 1.12 . . . . 0.0 109.311 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 13.1 t -76.69 -52.38 17.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 109.322 179.972 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 28.2 t -61.59 -50.24 81.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 109.326 179.959 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -67.55 -32.65 73.57 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.494 1.121 . . . . 0.0 109.286 179.962 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 71' ' ' GLY . . . . . 0.502 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -68.07 -35.24 83.35 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.546 1.154 . . . . 0.0 111.027 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -72.0 -53.07 14.12 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.438 0.728 . . . . 0.0 109.988 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 78.9 t -59.66 -52.1 64.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.574 1.171 . . . . 0.0 109.269 -179.978 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 74' ' ' VAL . . . . . 0.417 ' O ' ' CG1' ' A' ' 78' ' ' VAL . 3.2 p -61.22 -33.77 57.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.481 1.113 . . . . 0.0 109.291 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 75' ' ' SER . . . . . 0.502 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 3.3 t -64.67 -39.89 94.46 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.549 1.155 . . . . 0.0 110.015 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 1.2 t80 -66.74 -48.66 68.44 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.487 1.117 . . . . 0.0 110.963 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -62.65 -47.28 90.37 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.543 1.152 . . . . 0.0 110.986 -179.948 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 78' ' ' VAL . . . . . 0.502 ' O ' ' CB ' ' A' ' 82' ' ' GLU . 11.5 m -69.09 -24.75 28.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.479 0.752 . . . . 0.0 109.294 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 79' ' ' THR . . . . . 0.492 ' CB ' ' O ' ' A' ' 75' ' ' SER . 1.3 m -73.98 -36.17 64.52 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 110.453 179.943 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -73.75 -44.13 57.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 0.0 110.302 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 53.9 t -71.12 -44.02 74.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.131 . . . . 0.0 109.333 179.963 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 82' ' ' GLU . . . . . 0.502 ' CB ' ' O ' ' A' ' 78' ' ' VAL . 64.0 tt0 -66.57 -32.97 74.65 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 0.0 110.275 -179.982 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 28.3 t -69.04 -47.06 66.31 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.486 1.116 . . . . 0.0 109.972 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -58.86 -49.78 76.45 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.466 1.104 . . . . 0.0 110.306 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 21.2 tttt -66.41 -38.08 86.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.109 . . . . 0.0 109.279 -179.947 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 1.6 m -59.82 -42.94 94.6 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.502 1.126 . . . . 0.0 108.288 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 87' ' ' ASN . . . . . 0.457 ' HA ' ' CE3' ' A' ' 90' ' ' TRP . 1.1 t30 -63.37 -48.32 78.39 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 109.291 -179.954 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 47.3 t30 -57.87 -38.68 76.17 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.501 1.126 . . . . 0.0 109.284 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 1.1 tp -64.74 -40.94 96.16 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 0.0 109.254 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 90' ' ' TRP . . . . . 0.457 ' CE3' ' HA ' ' A' ' 87' ' ' ASN . 28.9 m0 -60.13 -42.17 94.26 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.562 1.164 . . . . 0.0 108.0 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 6.6 tt -64.42 -41.81 96.41 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.489 1.118 . . . . 0.0 109.309 179.969 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 2.6 m-85 -61.14 -47.29 86.89 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.538 1.149 . . . . 0.0 111.028 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.529 1.143 . . . . 0.0 109.347 179.968 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 85.5 p . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.962 -0.384 . . . . 0.0 109.962 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.89 -45.98 72.91 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.534 1.146 . . . . 0.0 110.319 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 53.7 t -65.64 -38.28 81.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.532 1.145 . . . . 0.0 109.285 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 6.5 m-20 -64.08 -39.91 95.09 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.45 1.094 . . . . 0.0 109.294 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 71.8 m-20 -69.91 -39.71 76.03 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 109.259 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -57.3 -47.23 82.03 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.552 1.157 . . . . 0.0 109.325 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 10.6 p -70.09 -32.61 51.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.114 . . . . 0.0 109.336 179.95 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -57.32 -43.8 83.65 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.11 . . . . 0.0 109.33 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -70.25 -20.96 63.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.116 . . . . 0.0 109.327 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 0.0 109.308 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 1.8 m . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 108.264 -1.013 . . . . 0.0 108.264 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -70.51 -45.33 65.82 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.473 1.108 . . . . 0.0 110.307 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -60.51 -44.86 95.55 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.483 1.114 . . . . 0.0 110.03 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 5.2 t60 -61.61 -48.9 78.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.477 1.11 . . . . 0.0 109.593 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -59.38 -39.98 85.07 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.461 1.101 . . . . 0.0 109.295 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 17.7 t80 -64.61 -34.83 79.19 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.467 1.105 . . . . 0.0 111.009 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 32' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -68.72 -44.5 73.73 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.467 1.105 . . . . 0.0 110.976 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 2.7 tttp -68.62 -40.9 80.16 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 0.0 109.32 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -63.97 -52.92 40.86 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.465 1.103 . . . . 0.0 110.975 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . 0.421 HG11 ' N ' ' A' ' 36' ' ' PHE . 0.5 OUTLIER -59.72 -36.4 65.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.507 0.769 . . . . 0.0 109.322 179.966 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 36' ' ' PHE . . . . . 0.421 ' N ' HG11 ' A' ' 35' ' ' VAL . 50.6 t80 -61.44 -48.15 82.46 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.525 1.141 . . . . 0.0 110.963 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 3.3 m -63.02 -37.02 85.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 110.399 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -66.72 -49.22 66.74 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.453 1.096 . . . . 0.0 110.977 -179.944 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 85.2 t -63.52 -29.86 48.35 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.556 1.16 . . . . 0.0 109.315 179.981 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 42.5 m . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 110.373 -179.946 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 43' ' ' GLY . . . . . 0.451 ' O ' ' N ' ' A' ' 46' ' ' PHE . . . . . . . . 0 CA--C 1.53 1.025 0 N-CA-C 111.02 -0.832 . . . . 0.0 111.02 . . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 1.2 ttt -37.12 -45.3 0.6 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.532 0.784 . . . . 0.0 111.016 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -54.1 -51.32 64.54 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.566 1.167 . . . . 0.0 109.321 180.0 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . 0.451 ' N ' ' O ' ' A' ' 43' ' ' GLY . 1.7 m-85 -59.78 -35.27 74.31 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.449 1.093 . . . . 0.0 111.011 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -70.24 -38.17 71.69 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.488 1.118 . . . . 0.0 110.977 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -62.86 -49.52 74.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 0.749 . . . . 0.0 109.284 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 14.5 pt20 -65.87 -35.8 81.67 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.516 1.135 . . . . 0.0 110.316 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 22.5 ttp -65.3 -45.67 83.47 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 1.106 . . . . 0.0 111.019 179.949 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 2.2 t80 -63.11 -44.71 94.88 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.478 1.111 . . . . 0.0 110.971 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 32.9 mt -66.89 -37.44 79.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.548 1.155 . . . . 0.0 109.307 -179.982 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 31.3 mt-30 -77.8 -15.93 58.72 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.521 1.138 . . . . 0.0 110.305 179.963 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.5 0 O-C-N 124.544 1.152 . . . . 0.0 110.304 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 62' ' ' TRP . . . . . . . . . . . . . 10.2 t-105 . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 107.97 -1.122 . . . . 0.0 107.97 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 63' ' ' SER . . . . . 0.432 ' O ' ' CB ' ' A' ' 67' ' ' ALA . 1.7 t -72.04 -39.17 69.28 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 110.007 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 5.7 tt -74.27 -38.91 63.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.476 1.11 . . . . 0.0 109.303 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 30.7 tp -66.97 -44.39 80.6 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.518 1.136 . . . . 0.0 109.306 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 66' ' ' VAL . . . . . 0.508 ' O ' ' CB ' ' A' ' 70' ' ' ALA . 1.8 p -72.43 -31.76 39.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.552 1.158 . . . . 0.0 109.302 179.963 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . 0.432 ' CB ' ' O ' ' A' ' 63' ' ' SER . . . -72.47 -31.79 65.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.13 . . . . 0.0 109.312 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 8.3 t -78.38 -53.12 14.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.461 1.101 . . . . 0.0 109.316 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 54.7 t -60.9 -50.5 80.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.472 1.108 . . . . 0.0 109.305 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 70' ' ' ALA . . . . . 0.508 ' CB ' ' O ' ' A' ' 66' ' ' VAL . . . -70.19 -31.85 69.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.518 1.136 . . . . 0.0 109.261 -179.971 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . -65.11 -41.61 96.99 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.471 1.107 . . . . 0.0 110.977 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -70.45 -53.03 18.01 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.478 0.752 . . . . 0.0 110.015 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 92.2 t -55.13 -49.11 74.6 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.495 1.122 . . . . 0.0 109.322 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 74' ' ' VAL . . . . . . . . . . . . . 46.8 t -65.95 -30.84 51.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.121 . . . . 0.0 109.32 179.964 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 75' ' ' SER . . . . . 0.483 ' O ' ' CB ' ' A' ' 79' ' ' THR . 0.4 OUTLIER -66.22 -45.14 81.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.128 . . . . 0.0 109.979 179.996 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 3.3 t80 -66.21 -51.24 59.63 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.122 . . . . 0.0 110.99 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -60.17 -49.17 81.53 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.483 1.115 . . . . 0.0 111.022 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 76.6 t -66.36 -27.87 41.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.464 0.744 . . . . 0.0 109.298 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 79' ' ' THR . . . . . 0.483 ' CB ' ' O ' ' A' ' 75' ' ' SER . 1.3 m -70.82 -36.2 72.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 0.0 110.418 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.93 -44.15 61.52 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 110.299 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 72.3 t -70.52 -36.95 68.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.47 1.106 . . . . 0.0 109.3 179.976 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 82' ' ' GLU . . . . . 0.513 ' O ' ' CB ' ' A' ' 86' ' ' CYS . 32.9 tt0 -72.49 -30.6 64.67 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.481 1.113 . . . . 0.0 110.331 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 33.4 t -72.06 -43.97 64.06 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 0.0 109.988 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -64.94 -47.4 77.83 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.477 1.11 . . . . 0.0 110.257 -179.967 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -69.92 -31.77 69.71 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 0.0 109.312 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 86' ' ' CYS . . . . . 0.513 ' CB ' ' O ' ' A' ' 82' ' ' GLU . 13.0 t -70.44 -34.01 71.97 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.538 1.149 . . . . 0.0 108.315 179.945 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 1.6 t-20 -69.21 -46.58 67.05 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.561 1.163 . . . . 0.0 109.266 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 1.3 m120 -63.16 -45.91 89.63 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.531 1.145 . . . . 0.0 109.342 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 2.1 mm? -59.91 -41.25 91.27 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.472 1.108 . . . . 0.0 109.29 179.961 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 0.8 OUTLIER -61.17 -44.86 96.64 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 108.022 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -56.98 -47.88 79.73 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 109.301 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 5.1 m-85 -57.56 -46.93 83.35 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.477 1.111 . . . . 0.0 111.03 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.486 1.116 . . . . 0.0 109.306 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 15.0 t . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.98 -0.378 . . . . 0.0 109.98 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -64.79 -45.52 85.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 1.142 . . . . 0.0 110.342 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 76.3 t -71.62 -32.66 46.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.515 1.134 . . . . 0.0 109.312 179.956 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 8.1 m-20 -67.93 -39.89 83.43 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 0.0 109.272 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 1.6 t0 -73.44 -33.25 64.83 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.497 1.123 . . . . 0.0 109.284 -179.955 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -64.94 -50.37 66.69 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.115 . . . . 0.0 109.297 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 19.9 m -66.92 -35.89 75.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.108 . . . . 0.0 109.306 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -59.52 -42.07 91.43 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 109.337 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -65.08 -21.18 66.78 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.478 1.111 . . . . 0.0 109.299 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.481 1.113 . . . . 0.0 109.272 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 27.4 t . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 108.307 -0.998 . . . . 0.0 108.307 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -73.68 -53.44 10.41 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.479 1.112 . . . . 0.0 110.313 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 46.4 p -59.79 -33.07 71.23 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.452 1.095 . . . . 0.0 109.971 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 29' ' ' HIS . . . . . 0.412 ' CD2' ' HG2' ' A' ' 82' ' ' GLU . 1.9 m80 -69.82 -48.05 60.48 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.489 1.118 . . . . 0.0 109.588 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -53.56 -47.23 70.25 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 109.262 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 8.0 t80 -61.14 -51.2 70.07 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.475 1.109 . . . . 0.0 110.993 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 32' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -58.07 -34.23 69.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.105 . . . . 0.0 110.975 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -69.61 -45.0 69.57 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.49 1.119 . . . . 0.0 109.326 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -58.22 -41.36 94.81 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.526 1.141 . . . . 0.0 111.029 179.956 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 65.7 t -66.68 -46.36 86.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.544 0.79 . . . . 0.0 109.257 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 3.0 t80 -52.27 -46.21 65.75 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.54 1.15 . . . . 0.0 110.993 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 5.9 m -70.87 -33.75 70.92 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 110.413 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 67.2 t80 -66.28 -39.52 89.45 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.461 1.101 . . . . 0.0 111.028 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . 0.425 HG21 ' N ' ' A' ' 40' ' ' THR . 33.7 m -74.16 -37.93 47.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.556 1.16 . . . . 0.0 109.308 179.958 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 40' ' ' THR . . . . . 0.425 ' N ' HG21 ' A' ' 39' ' ' VAL . 17.3 m . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.134 . . . . 0.0 110.366 -179.957 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.052 0 N-CA-C 111.005 -0.838 . . . . 0.0 111.005 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -56.07 -39.82 72.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 0.764 . . . . 0.0 110.964 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -64.47 -51.13 64.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.478 1.111 . . . . 0.0 109.313 -179.96 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . 0.47 ' HB3' ' CG2' ' A' ' 66' ' ' VAL . 15.7 m-85 -61.15 -31.86 71.58 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.499 1.124 . . . . 0.0 111.007 179.944 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -67.7 -48.0 58.39 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.483 1.115 . . . . 0.0 111.004 -179.966 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -59.55 -49.22 78.6 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.52 0.777 . . . . 0.0 109.278 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -57.6 -43.2 84.48 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.109 . . . . 0.0 110.334 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -66.15 -38.44 88.11 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.137 . . . . 0.0 110.989 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 1.9 t80 -61.85 -41.73 98.17 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.12 . . . . 0.0 110.978 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 89.1 mt -69.08 -41.79 81.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.546 1.154 . . . . 0.0 109.354 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 48.9 tt0 -72.78 -16.77 61.62 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 0.0 110.316 179.939 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 54' ' ' ARG . . . . . 0.402 ' HD2' ' CE3' ' A' ' 62' ' ' TRP . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.471 1.107 . . . . 0.0 110.318 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 62' ' ' TRP . . . . . 0.402 ' CE3' ' HD2' ' A' ' 54' ' ' ARG . 0.2 OUTLIER . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 107.968 -1.123 . . . . 0.0 107.968 . . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 63' ' ' SER . . . . . 0.403 ' O ' ' CB ' ' A' ' 67' ' ' ALA . 0.3 OUTLIER -71.98 -40.26 68.73 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.525 1.141 . . . . 0.0 109.963 -179.974 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 64' ' ' LEU . . . . . 0.454 ' O ' ' CG2' ' A' ' 68' ' ' VAL . 0.5 OUTLIER -74.0 -36.95 64.55 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.135 . . . . 0.0 109.319 -179.953 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 65' ' ' LEU . . . . . 0.422 ' CD1' HG23 ' A' ' 69' ' ' VAL . 0.1 OUTLIER -68.32 -44.5 75.24 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.515 1.134 . . . . 0.0 109.286 -179.987 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 66' ' ' VAL . . . . . 0.501 ' O ' ' CB ' ' A' ' 70' ' ' ALA . 1.5 p -72.14 -32.3 42.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.466 1.104 . . . . 0.0 109.305 -179.975 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . 0.403 ' CB ' ' O ' ' A' ' 63' ' ' SER . . . -73.18 -30.01 63.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 0.0 109.333 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 68' ' ' VAL . . . . . 0.454 ' CG2' ' O ' ' A' ' 64' ' ' LEU . 40.3 t -78.19 -52.84 15.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.473 1.108 . . . . 0.0 109.319 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 69' ' ' VAL . . . . . 0.422 HG23 ' CD1' ' A' ' 65' ' ' LEU . 42.3 t -62.54 -50.18 80.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.492 1.12 . . . . 0.0 109.323 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 70' ' ' ALA . . . . . 0.501 ' CB ' ' O ' ' A' ' 66' ' ' VAL . . . -69.22 -32.19 71.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.553 1.158 . . . . 0.0 109.313 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 71' ' ' GLY . . . . . 0.503 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -67.11 -39.73 92.76 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.478 1.111 . . . . 0.0 111.0 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 2.1 t -71.6 -52.71 16.68 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 0.766 . . . . 0.0 110.044 179.957 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 53.9 t -57.51 -51.93 63.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.112 . . . . 0.0 109.287 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 74' ' ' VAL . . . . . 0.473 ' CG1' ' O ' ' A' ' 70' ' ' ALA . 3.5 p -64.08 -30.65 50.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.456 1.097 . . . . 0.0 109.272 -179.956 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 75' ' ' SER . . . . . 0.503 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 2.6 t -66.89 -44.05 81.84 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.539 1.149 . . . . 0.0 109.976 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 3.4 m-85 -64.83 -51.23 63.24 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.49 1.119 . . . . 0.0 111.034 179.96 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -62.2 -48.32 83.64 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.512 1.133 . . . . 0.0 110.993 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 74.8 t -66.07 -25.44 35.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.487 0.757 . . . . 0.0 109.245 -179.962 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 79' ' ' THR . . . . . 0.486 ' CB ' ' O ' ' A' ' 75' ' ' SER . 1.5 m -75.24 -36.03 61.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.45 1.094 . . . . 0.0 110.428 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -71.41 -44.1 65.55 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 110.272 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 17.0 m -69.66 -45.02 78.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.478 1.111 . . . . 0.0 109.276 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 82' ' ' GLU . . . . . 0.501 ' O ' ' CB ' ' A' ' 86' ' ' CYS . 90.2 mt-10 -65.7 -31.39 72.37 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.474 1.109 . . . . 0.0 110.301 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 34.6 t -69.01 -48.64 62.52 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.495 1.122 . . . . 0.0 110.022 179.962 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -65.09 -49.97 67.93 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 110.336 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -63.62 -32.01 73.36 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 109.306 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 86' ' ' CYS . . . . . 0.501 ' CB ' ' O ' ' A' ' 82' ' ' GLU . 7.3 t -67.0 -43.91 81.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.531 1.144 . . . . 0.0 108.299 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 34.6 t30 -60.41 -49.17 78.65 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.46 1.1 . . . . 0.0 109.291 -179.944 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -61.07 -42.64 98.87 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 0.0 109.289 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 89' ' ' LEU . . . . . 0.457 ' O ' ' CD1' ' A' ' 93' ' ' LEU . 2.1 mm? -63.09 -32.98 74.48 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.126 . . . . 0.0 109.28 -179.954 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 16.9 t90 -65.56 -47.47 75.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.134 . . . . 0.0 107.986 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -57.52 -46.51 83.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.133 . . . . 0.0 109.282 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -62.13 -45.25 94.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.466 1.104 . . . . 0.0 110.963 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 93' ' ' LEU . . . . . 0.457 ' CD1' ' O ' ' A' ' 89' ' ' LEU . 6.5 mp . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 109.315 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 110.005 -0.369 . . . . 0.0 110.005 . . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -58.22 -48.35 80.66 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.472 1.107 . . . . 0.0 110.293 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 13.5 p -67.66 -36.96 77.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.523 1.139 . . . . 0.0 109.295 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 11.1 t70 -62.31 -32.26 72.98 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.48 1.113 . . . . 0.0 109.262 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 2.0 t0 -77.01 -48.27 18.39 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.499 1.124 . . . . 0.0 109.313 -179.964 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -53.43 -51.15 63.56 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.518 1.136 . . . . 0.0 109.262 -179.952 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 14.6 p -66.38 -41.13 88.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 0.0 109.28 -179.96 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -57.29 -29.92 64.28 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 109.301 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -73.95 -17.21 61.04 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.125 . . . . 0.0 109.312 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.487 1.117 . . . . 0.0 109.311 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 6.6 t . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 108.32 -0.992 . . . . 0.0 108.32 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -70.02 -52.36 24.8 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.463 1.102 . . . . 0.0 110.294 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 28' ' ' SER . . . . . 0.495 ' O ' ' CB ' ' A' ' 32' ' ' MET . 0.6 OUTLIER -63.37 -27.03 69.03 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.46 1.1 . . . . 0.0 109.999 -179.99 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -70.93 -48.99 50.52 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 109.606 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -64.23 -51.93 61.24 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 109.333 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -58.87 -48.72 80.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.541 1.151 . . . . 0.0 111.046 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 32' ' ' MET . . . . . 0.495 ' CB ' ' O ' ' A' ' 28' ' ' SER . 3.7 ttm -58.33 -42.59 87.13 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.512 1.132 . . . . 0.0 110.97 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 55.4 tttt -58.23 -49.37 77.31 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 109.322 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -60.34 -46.39 94.4 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.487 1.117 . . . . 0.0 110.975 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 23.0 t -60.94 -37.55 77.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.453 0.737 . . . . 0.0 109.289 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 3.8 t80 -63.35 -44.0 96.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.549 1.156 . . . . 0.0 111.011 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 1.8 m -66.55 -33.91 76.74 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.484 1.115 . . . . 0.0 110.364 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 31.7 t80 -70.48 -56.15 7.26 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.442 1.089 . . . . 0.0 110.99 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 14.5 p -56.8 -35.27 45.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.464 1.103 . . . . 0.0 109.302 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 50.5 m . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 0.0 110.37 -179.998 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.001 0 N-CA-C 111.0 -0.84 . . . . 0.0 111.0 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -56.05 -44.01 78.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.454 0.738 . . . . 0.0 111.008 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -50.95 -51.31 53.66 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.45 1.094 . . . . 0.0 109.29 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 2.5 m-85 -60.78 -41.37 95.43 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.495 1.122 . . . . 0.0 111.007 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -63.5 -34.23 89.4 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.464 1.103 . . . . 0.0 111.022 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -67.98 -49.58 60.83 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.464 0.744 . . . . 0.0 109.28 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 49' ' ' GLN . . . . . 0.495 ' O ' ' CB ' ' A' ' 53' ' ' GLN . 0.7 OUTLIER -64.6 -31.84 73.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 110.315 179.999 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -69.68 -48.12 60.83 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.455 1.097 . . . . 0.0 110.989 -179.978 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 1.9 m-85 -60.03 -45.24 93.46 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.539 1.149 . . . . 0.0 110.979 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 10.2 tt -74.06 -26.01 20.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 0.0 109.314 179.971 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 53' ' ' GLN . . . . . 0.495 ' CB ' ' O ' ' A' ' 49' ' ' GLN . 2.0 tm0? -80.27 -18.65 48.73 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.107 . . . . 0.0 110.311 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 110.317 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 62' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 108.044 -1.095 . . . . 0.0 108.044 . . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 3.5 t -63.06 -52.18 63.77 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.461 1.101 . . . . 0.0 109.997 179.948 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -70.04 -29.84 66.98 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.133 . . . . 0.0 109.324 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 41.5 tp -66.27 -43.74 85.56 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.483 1.115 . . . . 0.0 109.323 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 66' ' ' VAL . . . . . 0.501 ' O ' ' CB ' ' A' ' 70' ' ' ALA . 8.4 p -72.72 -31.67 37.8 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.475 1.109 . . . . 0.0 109.301 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . 0.403 ' N ' HG12 ' A' ' 66' ' ' VAL . . . -71.18 -36.17 71.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 0.0 109.302 179.959 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 24.3 t -75.71 -53.17 16.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.464 1.103 . . . . 0.0 109.293 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 46.2 t -58.53 -50.27 79.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.532 1.145 . . . . 0.0 109.307 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 70' ' ' ALA . . . . . 0.501 ' CB ' ' O ' ' A' ' 66' ' ' VAL . . . -67.92 -30.91 70.35 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.119 . . . . 0.0 109.303 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 71' ' ' GLY . . . . . 0.488 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -67.75 -36.92 88.2 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.566 1.167 . . . . 0.0 110.994 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -72.47 -52.99 13.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.505 0.768 . . . . 0.0 110.038 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 96.6 t -59.02 -52.11 64.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 0.0 109.271 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 74' ' ' VAL . . . . . 0.497 ' CG1' ' O ' ' A' ' 70' ' ' ALA . 4.1 p -61.99 -33.51 58.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.529 1.143 . . . . 0.0 109.279 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 75' ' ' SER . . . . . 0.488 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 1.6 m -61.52 -49.22 77.61 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.534 1.146 . . . . 0.0 109.97 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 2.2 t80 -60.9 -51.48 69.1 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.504 1.128 . . . . 0.0 110.997 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -60.47 -37.46 93.28 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.568 1.167 . . . . 0.0 110.988 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 78' ' ' VAL . . . . . 0.501 ' O ' ' CB ' ' A' ' 82' ' ' GLU . 48.7 t -73.24 -26.95 23.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.544 0.791 . . . . 0.0 109.292 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 79' ' ' THR . . . . . 0.484 ' O ' ' CB ' ' A' ' 83' ' ' SER . 0.4 OUTLIER -73.55 -36.51 65.66 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.448 1.093 . . . . 0.0 110.379 -179.999 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -73.92 -44.32 55.49 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.132 . . . . 0.0 110.329 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 79.7 t -70.94 -40.6 76.57 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.485 1.115 . . . . 0.0 109.287 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 82' ' ' GLU . . . . . 0.508 ' O ' ' CB ' ' A' ' 86' ' ' CYS . 0.9 OUTLIER -73.54 -26.43 60.85 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.469 1.106 . . . . 0.0 110.296 -179.988 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 83' ' ' SER . . . . . 0.484 ' CB ' ' O ' ' A' ' 79' ' ' THR . 3.3 m -71.6 -49.05 43.97 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 110.001 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 8.2 tt0 -65.45 -45.35 84.11 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.135 . . . . 0.0 110.31 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.81 -40.38 88.06 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 109.314 179.952 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 86' ' ' CYS . . . . . 0.508 ' CB ' ' O ' ' A' ' 82' ' ' GLU . 9.6 t -61.79 -43.04 99.63 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.51 1.131 . . . . 0.0 108.334 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 21.1 t-20 -60.48 -50.05 75.1 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 0.0 109.29 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -58.82 -40.59 84.6 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.522 1.139 . . . . 0.0 109.289 -179.945 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -59.53 -42.82 93.19 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.527 1.142 . . . . 0.0 109.306 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 90' ' ' TRP . . . . . 0.491 ' C ' ' CD1' ' A' ' 90' ' ' TRP . 0.1 OUTLIER -60.35 -44.32 95.67 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.565 1.166 . . . . 0.0 108.022 179.986 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 2.9 mt -63.87 -30.68 71.74 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.456 1.097 . . . . 0.0 109.3 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 3.0 m-85 -74.96 -38.55 61.67 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.537 1.148 . . . . 0.0 111.026 179.965 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 1.1 tt . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.487 1.117 . . . . 0.0 109.25 -179.926 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 95.0 p . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 110.011 -0.366 . . . . 0.0 110.011 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -57.38 -38.15 73.77 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 110.307 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 52.4 t -70.0 -41.43 79.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 0.0 109.272 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . 0.4 ' O ' ' CB ' ' A' ' 14' ' ' ALA . 13.0 t0 -63.19 -32.75 74.22 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.522 1.138 . . . . 0.0 109.313 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -73.43 -44.59 57.94 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.531 1.144 . . . . 0.0 109.322 179.992 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -59.13 -52.73 64.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 109.285 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 12.7 p -64.59 -36.72 78.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.537 1.148 . . . . 0.0 109.349 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . 0.4 ' CB ' ' O ' ' A' ' 10' ' ' ASP . . . -58.07 -37.73 75.02 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.533 1.145 . . . . 0.0 109.295 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -72.92 -18.24 61.42 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.13 . . . . 0.0 109.298 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 0.0 109.334 179.939 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 3.5 t . . . . . 0 N--CA 1.452 -0.333 0 N-CA-C 108.315 -0.995 . . . . 0.0 108.315 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 10.9 mt-30 -74.28 -47.12 36.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 110.284 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -62.15 -35.57 79.18 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.141 . . . . 0.0 110.05 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -70.16 -46.75 64.04 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.491 1.119 . . . . 0.0 109.663 179.964 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -60.33 -42.86 96.54 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 109.34 179.948 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 1.1 t80 -69.03 -36.92 78.26 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.144 . . . . 0.0 111.046 179.973 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 32' ' ' MET . . . . . . . . . . . . . 5.6 mtt -62.53 -53.29 56.89 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 0.0 110.941 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 16.1 mttt -62.74 -41.04 98.99 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.524 1.14 . . . . 0.0 109.343 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -58.32 -53.13 48.29 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.493 1.121 . . . . 0.0 111.035 179.948 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 8.8 p -62.61 -29.85 47.87 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.523 0.778 . . . . 0.0 109.296 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 9.9 t80 -69.83 -45.32 68.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.499 1.125 . . . . 0.0 110.995 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 15.9 m -66.07 -34.74 78.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.127 . . . . 0.0 110.402 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -74.12 -52.62 12.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.13 . . . . 0.0 111.015 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 0.8 OUTLIER -58.02 -32.46 43.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.567 1.167 . . . . 0.0 109.319 180.0 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 4.2 m . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 110.377 179.969 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 43' ' ' GLY . . . . . 0.447 ' O ' ' N ' ' A' ' 46' ' ' PHE . . . . . . . . 0 CA--C 1.529 0.965 0 N-CA-C 111.027 -0.829 . . . . 0.0 111.027 . . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 44' ' ' MET . . . . . 0.412 ' C ' ' O ' ' A' ' 43' ' ' GLY . 36.7 mtt -36.57 -49.11 0.73 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.438 0.728 . . . . 0.0 111.02 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -55.89 -50.58 70.26 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.479 1.112 . . . . 0.0 109.312 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . 0.447 ' N ' ' O ' ' A' ' 43' ' ' GLY . 2.6 m-85 -60.81 -36.33 78.79 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.525 1.141 . . . . 0.0 111.013 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -58.62 -52.66 51.71 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.498 1.124 . . . . 0.0 110.993 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -59.6 -49.04 79.31 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 0.787 . . . . 0.0 109.317 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 77.2 mt-30 -56.13 -39.53 72.39 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.451 1.094 . . . . 0.0 110.282 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -67.12 -42.91 83.71 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 110.974 -179.96 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 1.3 t80 -58.24 -44.05 88.1 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.535 1.147 . . . . 0.0 111.012 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 0.3 OUTLIER -74.16 -39.53 50.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.468 1.105 . . . . 0.0 109.32 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 62.3 mt-30 -69.76 -14.79 62.95 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 0.0 110.309 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.526 1.141 . . . . 0.0 110.307 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 62' ' ' TRP . . . . . 0.493 ' O ' ' CG2' ' A' ' 66' ' ' VAL . 5.3 t90 . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 107.997 -1.112 . . . . 0.0 107.997 . . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 47.3 t -65.11 -52.24 56.56 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 110.0 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 3.9 mm? -65.9 -34.73 78.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 109.306 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 3.7 tt -67.01 -37.94 85.06 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 109.294 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 66' ' ' VAL . . . . . 0.508 ' O ' ' CB ' ' A' ' 70' ' ' ALA . 74.0 t -72.56 -34.95 49.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 0.0 109.297 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.36 -29.29 62.54 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.542 1.151 . . . . 0.0 109.254 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 23.3 t -77.5 -53.1 15.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 0.0 109.303 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 69' ' ' VAL . . . . . 0.514 ' CG1' ' N ' ' A' ' 70' ' ' ALA . 0.5 OUTLIER -63.39 -50.07 80.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.14 . . . . 0.0 109.292 -179.987 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 70' ' ' ALA . . . . . 0.514 ' N ' ' CG1' ' A' ' 69' ' ' VAL . . . -68.29 -32.94 73.44 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.528 1.143 . . . . 0.0 109.288 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 71' ' ' GLY . . . . . 0.493 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -68.24 -36.26 84.56 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.547 1.154 . . . . 0.0 110.995 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 30.9 t -70.77 -52.4 20.95 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.513 0.772 . . . . 0.0 110.023 179.945 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 77.5 t -60.21 -51.05 77.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.496 1.122 . . . . 0.0 109.321 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 74' ' ' VAL . . . . . . . . . . . . . 68.3 t -63.25 -30.5 49.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 0.0 109.278 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 75' ' ' SER . . . . . 0.493 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 2.1 m -66.02 -43.78 86.63 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 109.977 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 69.2 t80 -65.83 -51.47 58.63 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.524 1.14 . . . . 0.0 110.962 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -60.93 -49.03 83.11 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.471 1.107 . . . . 0.0 111.001 -179.957 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 2.8 p -65.65 -28.58 44.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.484 0.755 . . . . 0.0 109.322 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 79' ' ' THR . . . . . 0.499 ' O ' ' CB ' ' A' ' 83' ' ' SER . 1.4 m -70.84 -35.82 72.6 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.479 1.112 . . . . 0.0 110.403 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.29 -44.24 63.06 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.116 . . . . 0.0 110.323 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 84.5 t -67.88 -49.34 69.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.497 1.123 . . . . 0.0 109.27 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -65.34 -33.37 75.81 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.432 1.083 . . . . 0.0 110.291 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 83' ' ' SER . . . . . 0.499 ' CB ' ' O ' ' A' ' 79' ' ' THR . 4.8 t -63.34 -49.25 74.67 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.516 1.135 . . . . 0.0 110.017 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 4.4 tt0 -62.12 -42.36 99.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.123 . . . . 0.0 110.286 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.48 -35.38 80.12 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.567 1.167 . . . . 0.0 109.328 179.953 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 3.6 t -70.37 -37.88 74.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.142 . . . . 0.0 108.326 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 5.8 t30 -62.85 -44.19 96.78 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 109.345 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 1.1 m120 -66.64 -40.06 88.54 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 1.106 . . . . 0.0 109.309 179.96 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -63.83 -39.95 95.45 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 109.325 179.972 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 18.5 t90 -68.18 -39.12 82.62 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.494 1.121 . . . . 0.0 108.003 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -58.67 -42.42 88.43 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 109.293 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 7.5 m-85 -71.15 -48.22 53.21 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 0.0 110.984 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 2.9 mp . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.529 1.143 . . . . 0.0 109.289 -179.953 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 1.7 t . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 110.03 -0.359 . . . . 0.0 110.03 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -56.98 -45.23 83.1 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.566 1.167 . . . . 0.0 110.328 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 78.2 t -65.49 -33.81 66.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.139 . . . . 0.0 109.294 179.971 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -65.95 -37.78 86.9 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.501 1.126 . . . . 0.0 109.304 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -73.29 -36.17 66.24 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.494 1.121 . . . . 0.0 109.281 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -59.96 -50.57 73.24 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.479 1.112 . . . . 0.0 109.311 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 6.1 m -69.11 -35.03 66.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.107 . . . . 0.0 109.291 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -59.39 -42.49 91.83 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.471 1.107 . . . . 0.0 109.347 179.952 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -72.49 -18.2 61.69 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.551 1.157 . . . . 0.0 109.306 179.963 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.507 1.13 . . . . 0.0 109.283 -179.965 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.454 -0.269 0 N-CA-C 108.265 -1.013 . . . . 0.0 108.265 . . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 15.0 tm0? -71.3 -53.52 13.97 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 110.284 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 9.3 t -66.01 -27.66 68.29 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.455 1.097 . . . . 0.0 110.031 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 10.8 t60 -69.11 -49.1 60.16 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.116 . . . . 0.0 109.606 179.969 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -59.46 -50.97 71.87 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.508 1.13 . . . . 0.0 109.3 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 19.6 t80 -63.21 -35.3 79.85 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.551 1.157 . . . . 0.0 110.981 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 32' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -61.58 -43.78 98.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 0.0 111.002 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 13.7 tmtt? -67.61 -44.04 78.99 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.531 1.145 . . . . 0.0 109.298 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -56.81 -53.0 47.41 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.49 1.119 . . . . 0.0 111.048 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . 0.424 HG11 ' N ' ' A' ' 36' ' ' PHE . 12.9 p -59.91 -39.77 81.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.526 0.78 . . . . 0.0 109.302 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 36' ' ' PHE . . . . . 0.424 ' N ' HG11 ' A' ' 35' ' ' VAL . 29.7 t80 -56.16 -48.18 76.81 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.444 1.09 . . . . 0.0 110.965 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 3.7 m -66.23 -34.74 78.7 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.49 1.118 . . . . 0.0 110.447 -180.0 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 1.2 t80 -64.43 -54.32 34.59 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.46 1.1 . . . . 0.0 111.006 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 89.8 t -60.48 -36.46 69.79 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.47 1.106 . . . . 0.0 109.281 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 97.2 m . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 110.39 -179.979 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.005 0 N-CA-C 110.982 -0.847 . . . . 0.0 110.982 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 7.5 ptt? -51.45 -45.72 62.78 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.477 0.751 . . . . 0.0 110.991 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -50.86 -51.24 53.29 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.502 1.126 . . . . 0.0 109.291 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 9.5 m-85 -61.68 -35.05 76.87 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 0.0 111.007 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -68.49 -34.47 79.3 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.461 1.101 . . . . 0.0 110.968 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -69.0 -49.53 56.95 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 0.775 . . . . 0.0 109.304 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -65.44 -30.86 71.7 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.142 . . . . 0.0 110.28 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 1.2 ttp -67.84 -47.92 67.63 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 0.0 111.023 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 1.5 m-85 -63.83 -41.11 97.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 0.0 111.03 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 32.9 mm -72.28 -32.33 42.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.506 1.129 . . . . 0.0 109.297 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 49.5 mm-40 -80.74 -16.78 52.96 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.565 1.165 . . . . 0.0 110.273 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 46.6 ttt180 . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 110.326 -179.996 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 62' ' ' TRP . . . . . . . . . . . . . 1.1 t-105 . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 107.979 -1.119 . . . . 0.0 107.979 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 63' ' ' SER . . . . . 0.414 ' O ' ' CB ' ' A' ' 67' ' ' ALA . 7.0 t -71.37 -45.67 62.28 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.487 1.117 . . . . 0.0 109.977 -179.949 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 64' ' ' LEU . . . . . 0.447 ' O ' ' CG2' ' A' ' 68' ' ' VAL . 0.2 OUTLIER -73.9 -31.11 62.96 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.479 1.112 . . . . 0.0 109.273 -179.955 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 2.9 tt -70.64 -47.16 61.43 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.463 1.102 . . . . 0.0 109.3 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 66' ' ' VAL . . . . . 0.502 ' O ' ' CB ' ' A' ' 70' ' ' ALA . 0.8 OUTLIER -72.25 -32.93 44.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.242 -179.976 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . 0.414 ' CB ' ' O ' ' A' ' 63' ' ' SER . . . -73.12 -29.81 63.17 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.531 1.144 . . . . 0.0 109.336 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 68' ' ' VAL . . . . . 0.447 ' CG2' ' O ' ' A' ' 64' ' ' LEU . 5.0 t -78.21 -53.04 14.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.466 1.103 . . . . 0.0 109.304 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 55.0 t -62.3 -50.39 80.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 109.319 179.971 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 70' ' ' ALA . . . . . 0.502 ' CB ' ' O ' ' A' ' 66' ' ' VAL . . . -68.75 -33.51 74.02 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.442 1.089 . . . . 0.0 109.294 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 71' ' ' GLY . . . . . 0.504 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -66.71 -36.33 91.1 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.504 1.127 . . . . 0.0 110.976 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -71.87 -51.87 20.19 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.479 0.752 . . . . 0.0 110.006 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 40.2 t -58.49 -51.45 71.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.511 1.132 . . . . 0.0 109.27 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 74' ' ' VAL . . . . . . . . . . . . . 40.2 t -64.39 -30.82 51.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.5 1.125 . . . . 0.0 109.27 -179.955 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 75' ' ' SER . . . . . 0.504 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 2.3 t -66.43 -43.78 84.7 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.538 1.148 . . . . 0.0 109.998 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 21.3 t80 -65.4 -51.24 61.73 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.491 1.12 . . . . 0.0 110.993 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -61.47 -47.34 91.22 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.554 1.159 . . . . 0.0 110.979 -179.953 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 78' ' ' VAL . . . . . 0.497 ' O ' ' CB ' ' A' ' 82' ' ' GLU . 77.2 t -68.12 -24.58 30.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.467 0.745 . . . . 0.0 109.324 179.957 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 79' ' ' THR . . . . . 0.501 ' O ' ' CB ' ' A' ' 83' ' ' SER . 1.3 m -74.62 -36.04 62.93 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.557 1.16 . . . . 0.0 110.391 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -73.61 -44.11 57.93 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.454 1.096 . . . . 0.0 110.291 179.963 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 53.6 t -71.31 -49.04 50.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 0.0 109.293 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 82' ' ' GLU . . . . . 0.497 ' CB ' ' O ' ' A' ' 78' ' ' VAL . 0.4 OUTLIER -61.93 -37.55 85.13 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.521 1.138 . . . . 0.0 110.306 179.988 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 83' ' ' SER . . . . . 0.501 ' CB ' ' O ' ' A' ' 79' ' ' THR . 12.9 t -64.22 -49.86 70.31 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 0.0 110.007 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 10.0 tt0 -57.83 -39.96 78.9 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.512 1.133 . . . . 0.0 110.289 -179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 14.1 tttt -70.92 -36.46 72.69 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.545 1.153 . . . . 0.0 109.308 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -65.94 -37.9 87.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.112 . . . . 0.0 108.27 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 4.2 m-20 -65.7 -47.63 74.73 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 109.317 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 18.9 m-20 -62.21 -38.34 88.81 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 109.326 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -65.98 -41.85 90.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.44 1.087 . . . . 0.0 109.304 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 4.2 m95 -64.37 -42.67 96.05 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.484 1.115 . . . . 0.0 108.044 179.964 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -58.17 -45.64 87.14 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.134 . . . . 0.0 109.318 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 8.1 m-85 -64.46 -46.96 80.81 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 111.001 179.949 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 4.4 tp . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 109.308 -179.998 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.994 -0.373 . . . . 0.0 109.994 . . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.69 -30.3 69.78 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.54 1.15 . . . . 0.0 110.299 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 77.6 t -69.9 -45.52 76.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.539 1.15 . . . . 0.0 109.293 179.991 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 6.3 t0 -65.76 -36.83 84.67 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.537 1.148 . . . . 0.0 109.301 -179.942 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 30.4 t0 -65.56 -47.58 75.34 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.109 . . . . 0.0 109.308 179.943 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -58.27 -49.03 78.54 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.472 1.108 . . . . 0.0 109.29 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 54.0 t -57.93 -38.77 68.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.123 . . . . 0.0 109.279 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.48 -42.16 96.05 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.117 . . . . 0.0 109.32 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -67.17 -17.25 64.76 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 0.0 109.305 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.547 1.155 . . . . 0.0 109.33 179.976 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 7.8 t . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 108.309 -0.997 . . . . 0.0 108.309 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -71.14 -53.2 15.36 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.538 1.149 . . . . 0.0 110.326 179.963 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 55.8 p -61.32 -38.03 85.39 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.129 . . . . 0.0 109.989 -180.0 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -62.22 -49.28 76.4 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.544 1.153 . . . . 0.0 109.609 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -54.66 -51.68 64.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 109.262 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 1.7 t80 -61.82 -34.89 76.75 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.105 . . . . 0.0 110.992 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 32' ' ' MET . . . . . . . . . . . . . 2.7 tpp -60.39 -45.68 92.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 0.0 110.979 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 2.3 mtmt -66.06 -47.5 74.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 109.275 -179.957 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -54.5 -53.09 40.67 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.506 1.129 . . . . 0.0 111.022 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 7.8 p -62.46 -32.89 56.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.472 0.748 . . . . 0.0 109.306 179.965 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -58.8 -48.21 82.07 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.488 1.118 . . . . 0.0 111.002 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 8.1 m -69.54 -36.59 76.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.127 . . . . 0.0 110.395 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 2.1 m-85 -61.23 -56.1 24.47 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.534 1.146 . . . . 0.0 110.964 -179.97 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 11.0 p -63.48 -35.35 72.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 109.3 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 96.2 m . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 110.372 -179.996 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.988 0 N-CA-C 111.023 -0.831 . . . . 0.0 111.023 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -55.18 -46.36 75.8 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 0.757 . . . . 0.0 110.96 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -50.92 -51.31 53.34 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.529 1.143 . . . . 0.0 109.326 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 10.1 m-85 -60.63 -36.45 78.65 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.541 1.15 . . . . 0.0 111.043 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -68.74 -33.94 76.86 Favored Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.518 1.136 . . . . 0.0 111.041 179.953 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -67.77 -49.65 61.3 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.453 0.737 . . . . 0.0 109.274 -179.954 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 1.1 tp-100 -65.93 -33.96 77.02 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.507 1.129 . . . . 0.0 110.311 -179.974 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 1.6 mtp -66.63 -48.17 70.28 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.134 . . . . 0.0 111.024 179.971 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 13.5 t80 -64.43 -36.37 83.94 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.547 1.154 . . . . 0.0 111.037 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 70.9 mt -65.13 -46.44 91.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.515 1.134 . . . . 0.0 109.307 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 18.2 pt20 -77.48 -14.04 59.78 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.5 1.125 . . . . 0.0 110.249 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 1.7 ttm180 . . . . . 0 C--N 1.324 -0.522 0 O-C-N 124.536 1.147 . . . . 0.0 110.311 179.983 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 62' ' ' TRP . . . . . 0.445 ' O ' ' CG2' ' A' ' 66' ' ' VAL . 5.3 t-105 . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 107.973 -1.121 . . . . 0.0 107.973 . . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 29.6 t -66.93 -50.58 61.92 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 110.029 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 20.7 tp -63.04 -44.24 96.44 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.263 -179.96 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 11.1 tp -60.2 -35.1 74.64 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.534 1.146 . . . . 0.0 109.295 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 66' ' ' VAL . . . . . 0.502 ' O ' ' CB ' ' A' ' 70' ' ' ALA . 34.2 t -72.2 -34.47 49.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 0.0 109.307 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.29 -29.85 63.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 109.257 -179.962 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 24.8 t -76.86 -53.11 15.57 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.533 1.146 . . . . 0.0 109.292 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 70.0 t -63.0 -50.24 80.36 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.493 1.121 . . . . 0.0 109.308 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 70' ' ' ALA . . . . . 0.502 ' CB ' ' O ' ' A' ' 66' ' ' VAL . . . -66.97 -33.02 74.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 109.334 179.969 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 71' ' ' GLY . . . . . 0.488 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -68.93 -34.82 77.75 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.442 1.089 . . . . 0.0 111.047 179.92 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -71.02 -53.06 16.08 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.536 0.786 . . . . 0.0 110.02 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 61.8 t -61.31 -50.42 80.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.104 . . . . 0.0 109.333 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 74' ' ' VAL . . . . . 0.502 ' CG1' ' O ' ' A' ' 70' ' ' ALA . 4.9 p -62.63 -30.56 49.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 109.325 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 75' ' ' SER . . . . . 0.488 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 1.8 m -65.33 -43.9 89.49 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 110.051 179.936 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 3.3 m-85 -66.18 -51.34 58.64 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.484 1.115 . . . . 0.0 110.994 -179.983 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -60.31 -49.09 82.42 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.487 1.117 . . . . 0.0 111.016 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 2.9 p -65.79 -30.34 49.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.505 0.768 . . . . 0.0 109.284 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 79' ' ' THR . . . . . 0.475 ' CB ' ' O ' ' A' ' 75' ' ' SER . 1.4 m -68.53 -36.24 78.57 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.511 1.132 . . . . 0.0 110.443 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 23.8 mtt180 -72.38 -44.24 62.8 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.554 1.159 . . . . 0.0 110.271 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 53.5 t -67.57 -39.75 82.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 0.0 109.287 -179.95 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 82' ' ' GLU . . . . . 0.501 ' O ' ' CB ' ' A' ' 86' ' ' CYS . 5.5 tt0 -73.11 -27.9 61.96 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.145 . . . . 0.0 110.307 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -68.85 -51.05 44.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.536 1.148 . . . . 0.0 109.977 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -65.34 -48.92 71.33 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.493 1.121 . . . . 0.0 110.309 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -62.05 -35.8 79.69 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.456 1.097 . . . . 0.0 109.298 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 86' ' ' CYS . . . . . 0.501 ' CB ' ' O ' ' A' ' 82' ' ' GLU . 9.9 t -64.89 -40.86 95.76 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 108.334 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 4.9 m120 -60.27 -49.92 75.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.54 1.15 . . . . 0.0 109.304 -179.97 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 1.9 m-20 -60.63 -44.78 95.97 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.475 1.109 . . . . 0.0 109.242 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 6.3 tp -57.38 -40.04 77.35 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.495 1.122 . . . . 0.0 109.327 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 90' ' ' TRP . . . . . 0.436 ' CE3' ' O ' ' A' ' 90' ' ' TRP . 1.5 t-105 -61.11 -48.18 82.87 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.528 1.142 . . . . 0.0 108.039 179.959 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -53.5 -43.01 67.91 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.477 1.111 . . . . 0.0 109.27 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 2.4 m-85 -65.01 -49.3 70.75 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 0.0 111.014 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 0.0 109.296 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 31.5 p . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 110.037 -0.357 . . . . 0.0 110.037 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 5.5 ttt180 -63.58 -35.96 82.24 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.529 1.143 . . . . 0.0 110.289 179.963 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . 0.44 ' O ' ' CG2' ' A' ' 13' ' ' VAL . 3.3 t -71.11 -39.26 73.92 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.528 1.143 . . . . 0.0 109.312 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 2.0 t70 -68.16 -32.06 72.06 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.511 1.132 . . . . 0.0 109.315 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 10.0 t0 -68.32 -55.91 10.42 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.438 1.086 . . . . 0.0 109.262 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -56.48 -47.93 78.21 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 109.307 179.962 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . 0.44 ' CG2' ' O ' ' A' ' 9' ' ' VAL . 76.5 t -57.57 -39.0 67.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.468 1.105 . . . . 0.0 109.307 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -63.91 -39.33 93.93 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.55 1.156 . . . . 0.0 109.326 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -67.68 -29.03 68.21 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.128 . . . . 0.0 109.329 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 30.6 mttm . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.099 . . . . 0.0 109.316 -179.999 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 43.5 t . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 108.277 -1.009 . . . . 0.0 108.277 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -69.64 -55.31 10.39 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 110.314 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 37.5 t -58.38 -36.1 72.99 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.469 1.105 . . . . 0.0 110.0 179.965 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -67.37 -43.78 80.56 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.565 -179.956 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -56.5 -48.44 77.18 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.457 1.098 . . . . 0.0 109.245 -179.947 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 9.4 t80 -59.09 -49.53 77.52 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.51 1.131 . . . . 0.0 110.963 -179.969 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 32' ' ' MET . . . . . . . . . . . . . 7.8 tmm? -58.53 -40.94 84.32 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.553 1.158 . . . . 0.0 111.034 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 29.1 mttt -65.72 -41.38 92.34 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.478 1.112 . . . . 0.0 109.299 179.97 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -56.72 -53.16 45.97 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.482 1.114 . . . . 0.0 110.95 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 12.2 p -61.34 -37.4 77.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.511 0.771 . . . . 0.0 109.333 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -59.71 -48.01 83.36 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.491 1.119 . . . . 0.0 110.994 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 18.5 m -64.82 -36.64 84.97 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.478 1.111 . . . . 0.0 110.406 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 2.0 t80 -64.53 -37.17 86.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.493 1.121 . . . . 0.0 110.985 -179.974 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 58.1 t -74.08 -35.69 42.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.548 1.155 . . . . 0.0 109.273 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 78.8 m . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.147 . . . . 0.0 110.432 -179.983 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 43' ' ' GLY . . . . . 0.438 ' O ' ' N ' ' A' ' 46' ' ' PHE . . . . . . . . 0 CA--C 1.53 1.027 0 N-CA-C 111.023 -0.831 . . . . 0.0 111.023 . . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 44' ' ' MET . . . . . 0.405 ' C ' ' O ' ' A' ' 43' ' ' GLY . 0.0 OUTLIER -37.13 -49.09 0.87 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 0.756 . . . . 0.0 111.009 179.951 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -56.12 -49.8 72.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 109.339 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . 0.438 ' N ' ' O ' ' A' ' 43' ' ' GLY . 78.2 m-85 -62.82 -30.4 71.46 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.447 1.092 . . . . 0.0 110.935 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -64.1 -54.07 32.71 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.503 1.127 . . . . 0.0 110.974 -179.957 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -59.71 -48.38 81.92 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.508 0.77 . . . . 0.0 109.265 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 1.6 tt0 -55.85 -48.28 75.79 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.452 1.095 . . . . 0.0 110.284 -179.957 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 50' ' ' MET . . . . . 0.4 ' SD ' ' O ' ' A' ' 46' ' ' PHE . 0.0 OUTLIER -61.48 -43.84 98.14 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.537 1.148 . . . . 0.0 110.997 -179.983 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -56.16 -42.44 77.04 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 0.0 111.0 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 42.7 mt -69.53 -36.72 72.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.505 1.128 . . . . 0.0 109.252 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -73.0 -18.68 61.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.131 . . . . 0.0 110.299 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.119 . . . . 0.0 110.34 179.971 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 62' ' ' TRP . . . . . . . . . . . . . 49.9 p-90 . . . . . 0 N--CA 1.452 -0.35 0 N-CA-C 107.999 -1.112 . . . . 0.0 107.999 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 63' ' ' SER . . . . . 0.429 ' O ' ' CB ' ' A' ' 67' ' ' ALA . 16.7 t -71.98 -45.09 62.26 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 110.042 179.944 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -74.16 -32.66 63.2 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 0.0 109.257 -179.965 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 1.7 tp -70.34 -46.21 64.61 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.538 1.149 . . . . 0.0 109.312 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 66' ' ' VAL . . . . . 0.499 ' O ' ' CB ' ' A' ' 70' ' ' ALA . 2.2 p -72.28 -33.06 44.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 0.0 109.318 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . 0.429 ' CB ' ' O ' ' A' ' 63' ' ' SER . . . -73.32 -29.82 62.94 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.499 1.124 . . . . 0.0 109.284 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 3.0 t -78.14 -52.63 15.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.527 1.142 . . . . 0.0 109.253 -179.947 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 77.6 t -62.97 -50.23 80.43 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.543 1.152 . . . . 0.0 109.284 -179.968 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 70' ' ' ALA . . . . . 0.499 ' CB ' ' O ' ' A' ' 66' ' ' VAL . . . -69.3 -31.71 70.38 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.514 1.134 . . . . 0.0 109.308 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . -65.61 -45.35 89.92 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.495 1.122 . . . . 0.0 110.949 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -69.33 -47.63 63.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.447 0.734 . . . . 0.0 110.007 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 25.1 t -57.77 -48.55 83.35 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.492 1.12 . . . . 0.0 109.303 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 74' ' ' VAL . . . . . 0.444 ' O ' ' CG1' ' A' ' 78' ' ' VAL . 19.0 t -67.72 -30.69 49.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.529 1.143 . . . . 0.0 109.268 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 75' ' ' SER . . . . . 0.498 ' O ' ' CB ' ' A' ' 79' ' ' THR . 2.8 t -64.9 -49.07 71.89 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 1.124 . . . . 0.0 110.024 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 0.9 OUTLIER -67.05 -51.07 59.22 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.111 . . . . 0.0 110.975 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -57.65 -49.15 76.3 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.495 1.122 . . . . 0.0 110.977 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 78' ' ' VAL . . . . . 0.462 ' O ' ' CG ' ' A' ' 82' ' ' GLU . 2.5 p -69.92 -24.36 26.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.558 0.799 . . . . 0.0 109.305 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 79' ' ' THR . . . . . 0.51 ' O ' ' CB ' ' A' ' 83' ' ' SER . 1.1 m -70.78 -36.6 73.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.467 1.105 . . . . 0.0 110.418 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 4.2 ttt180 -76.84 -44.18 33.35 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 110.286 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 92.8 t -66.9 -43.03 89.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.13 . . . . 0.0 109.287 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 82' ' ' GLU . . . . . 0.502 ' O ' ' CB ' ' A' ' 86' ' ' CYS . 0.0 OUTLIER -74.23 -28.42 61.23 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.53 1.144 . . . . 0.0 110.251 -179.97 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 83' ' ' SER . . . . . 0.51 ' CB ' ' O ' ' A' ' 79' ' ' THR . 2.7 t -66.01 -48.49 70.97 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 110.013 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -70.17 -49.92 45.57 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.454 1.096 . . . . 0.0 110.314 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 8.0 mttp -59.77 -32.5 70.65 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 109.352 179.938 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 86' ' ' CYS . . . . . 0.502 ' CB ' ' O ' ' A' ' 82' ' ' GLU . 15.7 t -70.98 -41.66 70.7 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.135 . . . . 0.0 108.3 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 21.0 t-20 -56.89 -49.07 76.65 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.476 1.11 . . . . 0.0 109.354 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 8.5 m-20 -68.52 -41.07 80.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 0.0 109.275 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 2.1 mp -56.03 -40.12 72.96 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.577 1.173 . . . . 0.0 109.318 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -69.86 -43.12 72.54 Favored 'General case' 0 C--N 1.325 -0.473 0 N-CA-C 108.007 -1.108 . . . . 0.0 108.007 179.953 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -54.63 -42.56 71.37 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 1.124 . . . . 0.0 109.329 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 7.1 m-85 -74.3 -42.52 59.39 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 111.011 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.48 1.113 . . . . 0.0 109.295 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.282 0 CA-C-O 120.488 0.185 . . . . 0.0 111.043 . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 34.3 m -99.23 125.38 52.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.476 1.11 . . . . 0.0 109.298 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 5.9 m-80 -111.41 -59.19 2.01 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 109.277 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -160.41 109.07 1.67 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.099 . . . . 0.0 109.303 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -174.14 -96.78 0.1 Allowed Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.504 1.127 . . . . 0.0 110.987 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . 0.475 ' C ' ' CD2' ' A' ' 6' ' ' LEU . 0.0 OUTLIER -67.81 -16.68 64.22 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 0.784 . . . . 0.0 109.337 179.966 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 4.1 m -65.13 -50.86 64.39 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.438 1.087 . . . . 0.0 109.978 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 4.8 mtp180 -69.82 -31.15 68.89 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 110.297 179.953 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 78.1 t -67.55 -45.92 84.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.531 1.144 . . . . 0.0 109.287 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -65.55 -39.59 91.88 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.516 1.135 . . . . 0.0 109.308 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -64.16 -45.76 87.03 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.444 1.09 . . . . 0.0 109.285 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -58.47 -42.37 87.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.462 1.101 . . . . 0.0 109.304 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 90.1 t -63.0 -42.68 97.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 109.274 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -58.87 -40.99 86.01 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.512 1.133 . . . . 0.0 109.298 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -65.59 -21.94 66.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.141 . . . . 0.0 109.289 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -88.13 -33.94 18.05 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.441 1.088 . . . . 0.0 109.302 -179.966 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 3.3 m-70 -115.28 90.18 23.64 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.463 1.102 . . . . 0.0 109.583 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 108.64 2.76 Favored 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.492 1.785 . . . . 0.0 111.017 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -163.74 -64.84 0.02 OUTLIER Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.502 1.126 . . . . 0.0 111.044 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -84.93 -54.92 4.35 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.517 0.775 . . . . 0.0 109.335 179.94 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -56.62 -39.41 85.56 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.491 1.119 . . . . 0.0 111.008 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -63.78 -46.51 84.91 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.538 0.787 . . . . 0.0 110.291 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 4.1 t80 -63.19 -40.64 98.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.129 . . . . 0.0 110.987 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -61.19 -51.93 66.93 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.53 1.144 . . . . 0.0 109.292 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -62.44 -37.64 86.69 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 109.293 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -65.35 -28.96 69.66 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.531 1.145 . . . . 0.0 108.3 -179.967 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 4.5 tp60 -71.95 -55.11 8.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.441 1.088 . . . . 0.0 110.272 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 91.7 p -64.63 -26.14 68.26 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 110.028 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 1.8 t-80 -71.36 -48.86 47.54 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.482 1.114 . . . . 0.0 109.612 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -58.8 -52.03 67.46 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.462 1.101 . . . . 0.0 109.27 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 17.7 t80 -57.64 -45.72 85.1 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.484 1.115 . . . . 0.0 110.958 -179.961 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' MET . . . . . . . . . . . . . 25.9 ttt -64.82 -31.07 72.13 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.521 1.138 . . . . 0.0 110.98 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 2.6 tttp -66.77 -48.95 67.48 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 0.0 109.306 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -62.04 -41.07 99.66 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.505 1.128 . . . . 0.0 110.995 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 86.5 t -64.61 -37.43 80.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.488 0.757 . . . . 0.0 109.289 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 16.3 t80 -66.47 -40.39 89.33 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.121 . . . . 0.0 111.037 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 3.5 p -68.73 -35.63 77.37 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 110.38 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 44.9 t80 -71.49 -53.95 12.21 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.534 1.146 . . . . 0.0 110.981 -179.954 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 13.6 p -55.81 -42.1 68.99 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.484 1.115 . . . . 0.0 109.315 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 1.6 t -82.45 6.99 15.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 110.403 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -78.17 2.95 63.68 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.495 1.122 . . . . 0.0 110.962 -179.969 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 2.2 t -129.57 44.51 2.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 0.762 . . . . 0.0 110.383 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -72.17 -22.14 78.96 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.543 1.152 . . . . 0.0 110.985 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -40.95 -49.1 3.25 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 0.766 . . . . 0.0 110.995 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -52.16 -51.08 60.19 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.532 1.145 . . . . 0.0 109.284 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 1.9 m-85 -62.7 -28.74 70.15 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.458 1.099 . . . . 0.0 111.029 180.0 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -66.26 -46.8 76.5 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.495 1.122 . . . . 0.0 111.005 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 13.0 tp -65.51 -49.11 70.2 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.521 0.777 . . . . 0.0 109.296 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -58.49 -36.7 74.18 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.466 1.104 . . . . 0.0 110.341 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 2.5 ttt -67.01 -47.03 72.7 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.526 1.141 . . . . 0.0 111.021 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 53.6 t80 -58.03 -43.2 86.65 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.514 1.133 . . . . 0.0 110.987 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -74.02 -31.1 29.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.136 . . . . 0.0 109.346 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 53' ' ' GLN . . . . . 0.436 ' HB3' ' CG ' ' A' ' 61' ' ' GLN . 24.0 mm-40 -73.92 -21.15 60.16 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.138 . . . . 0.0 110.281 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 3.0 ttt85 -74.02 -2.43 24.19 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.466 1.104 . . . . 0.0 110.281 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -82.97 5.22 22.78 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.516 1.135 . . . . 0.0 109.331 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 56' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -97.55 145.41 29.65 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 0.0 110.952 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 0.4 8.96 Favored 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.528 1.804 . . . . 0.0 111.01 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 58' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -90.58 158.36 42.95 Favored Pre-proline 0 C--N 1.326 -0.451 0 O-C-N 124.491 1.12 . . . . 0.0 110.982 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 59' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 -57.43 0.06 OUTLIER 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.472 1.775 . . . . 0.0 111.002 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 2.5 mt -81.92 140.87 33.81 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.5 1.125 . . . . 0.0 109.333 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 61' ' ' GLN . . . . . 0.436 ' CG ' ' HB3' ' A' ' 53' ' ' GLN . 22.6 mp0 -88.69 145.02 25.9 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.505 1.128 . . . . 0.0 110.278 -179.956 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 62' ' ' TRP . . . . . 0.411 ' HB3' ' NE2' ' A' ' 53' ' ' GLN . 22.0 t90 -52.97 -33.95 53.57 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 0.0 108.012 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -71.94 -38.47 69.81 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 110.019 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 64' ' ' LEU . . . . . 0.493 ' O ' ' CG2' ' A' ' 68' ' ' VAL . 16.5 tp -73.85 -35.39 64.79 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 109.309 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -69.2 -43.72 73.57 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 0.0 109.271 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 66' ' ' VAL . . . . . 0.492 ' O ' ' CB ' ' A' ' 70' ' ' ALA . 0.8 OUTLIER -72.17 -33.34 46.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.531 1.144 . . . . 0.0 109.296 -179.982 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.31 -29.66 62.85 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.105 . . . . 0.0 109.289 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 68' ' ' VAL . . . . . 0.493 ' CG2' ' O ' ' A' ' 64' ' ' LEU . 36.6 t -77.62 -52.65 15.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.515 1.134 . . . . 0.0 109.308 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 19.9 t -63.27 -50.34 79.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 109.273 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . 0.492 ' CB ' ' O ' ' A' ' 66' ' ' VAL . . . -68.06 -32.88 73.54 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.148 . . . . 0.0 109.317 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 71' ' ' GLY . . . . . 0.483 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -68.7 -35.13 79.71 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.482 1.114 . . . . 0.0 111.012 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -71.55 -53.12 14.85 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.465 0.744 . . . . 0.0 109.973 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 93.8 t -60.81 -51.92 67.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.457 1.098 . . . . 0.0 109.275 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 74' ' ' VAL . . . . . 0.492 ' CG2' ' O ' ' A' ' 70' ' ' ALA . 85.6 t -60.42 -34.31 57.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.482 1.114 . . . . 0.0 109.269 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 75' ' ' SER . . . . . 0.483 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 2.3 m -62.5 -42.55 99.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 110.037 179.952 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 4.6 m-85 -64.96 -51.21 63.05 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 0.0 111.0 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -58.91 -49.32 79.41 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.454 1.096 . . . . 0.0 110.981 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 78' ' ' VAL . . . . . 0.494 ' O ' ' CG ' ' A' ' 82' ' ' GLU . 0.3 OUTLIER -62.83 -31.1 51.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.521 0.777 . . . . 0.0 109.313 -179.99 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 79' ' ' THR . . . . . 0.42 ' O ' ' CB ' ' A' ' 83' ' ' SER . 1.0 OUTLIER -72.91 -30.41 63.89 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.471 1.107 . . . . 0.0 110.381 -179.993 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 1.1 mmt85 -72.72 -44.31 61.87 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.122 . . . . 0.0 110.247 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 4.4 p -75.51 -35.35 31.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.464 1.103 . . . . 0.0 109.294 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . 0.507 ' O ' ' CB ' ' A' ' 86' ' ' CYS . 5.9 mm-40 -73.62 -30.97 63.29 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.534 1.146 . . . . 0.0 110.283 -179.958 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 83' ' ' SER . . . . . 0.42 ' CB ' ' O ' ' A' ' 79' ' ' THR . 8.9 m -75.83 -42.21 50.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.131 . . . . 0.0 110.026 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 11.2 tt0 -66.08 -42.47 89.32 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.475 1.109 . . . . 0.0 110.285 -179.958 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -74.03 -46.05 45.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.445 1.091 . . . . 0.0 109.249 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 86' ' ' CYS . . . . . 0.507 ' CB ' ' O ' ' A' ' 82' ' ' GLU . 44.1 t -59.98 -31.91 70.34 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.492 1.12 . . . . 0.0 108.313 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 36.3 t30 -70.82 -50.09 39.28 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.116 . . . . 0.0 109.305 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 88' ' ' ASN . . . . . 0.435 ' O ' ' CD2' ' A' ' 92' ' ' PHE . 57.0 m-20 -60.53 -33.92 73.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.287 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -73.63 -34.12 64.84 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.527 1.142 . . . . 0.0 109.311 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 3.0 t-105 -64.8 -41.23 95.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 107.996 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -68.4 -44.37 75.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.461 1.1 . . . . 0.0 109.281 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 92' ' ' PHE . . . . . 0.435 ' CD2' ' O ' ' A' ' 88' ' ' ASN . 6.4 m-85 -59.51 -44.89 93.01 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.12 . . . . 0.0 110.982 -179.97 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -68.88 -32.88 72.85 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.508 1.13 . . . . 0.0 109.257 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -70.75 -18.56 62.78 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.477 1.11 . . . . 0.0 110.328 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -97.93 -19.73 17.89 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.506 1.129 . . . . 0.0 110.361 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 91.88 21.52 33.31 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.499 1.124 . . . . 0.0 110.974 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -49.69 176.05 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.473 0.749 . . . . 0.0 110.309 179.957 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 1.2 mp -59.4 149.37 69.71 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.528 1.143 . . . . 0.0 109.327 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 99' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 -170.78 0.83 Allowed 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.496 1.787 . . . . 0.0 111.0 -179.949 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -165.4 65.76 0.12 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.526 1.141 . . . . 0.0 109.282 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -47.63 166.02 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.565 1.165 . . . . 0.0 109.312 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -168.08 152.58 6.39 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.449 1.093 . . . . 0.0 110.325 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -94.8 157.58 15.87 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.461 1.101 . . . . 0.0 110.023 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 104' ' ' THR . . . . . 0.476 ' O ' ' CB ' ' A' ' 105' ' ' ASP . 3.0 m -154.13 -59.68 0.12 Allowed 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.547 1.154 . . . . 0.0 110.412 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 105' ' ' ASP . . . . . 0.476 ' CB ' ' O ' ' A' ' 104' ' ' THR . 8.0 t70 79.99 -65.42 0.18 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.547 1.155 . . . . 0.0 109.281 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 106' ' ' GLN . . . . . . . . . . . . . 1.1 tt0 69.76 150.06 0.08 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 0.0 110.278 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -160.17 142.4 13.08 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 110.333 179.915 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 6.5 t . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.12 . . . . 0.0 110.019 179.989 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.297 0 CA-C-O 120.54 0.21 . . . . 0.0 111.012 . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 71.4 t -133.59 136.37 54.48 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.472 1.108 . . . . 0.0 109.278 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER 62.76 130.04 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.536 1.147 . . . . 0.0 109.281 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 1.3 mt -110.63 -67.93 0.96 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.528 1.142 . . . . 0.0 109.267 -179.961 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -152.99 54.46 0.45 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.504 1.127 . . . . 0.0 111.003 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 10.9 mp -88.74 7.08 35.62 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.516 0.774 . . . . 0.0 109.342 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 6.8 t -67.51 -35.78 79.78 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.113 . . . . 0.0 110.009 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 15.7 ptt180 -64.46 -41.03 96.76 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.571 1.169 . . . . 0.0 110.306 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . 0.402 HG12 ' N ' ' A' ' 10' ' ' ASP . 9.3 p -74.72 -29.65 23.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 109.282 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . 0.402 ' N ' HG12 ' A' ' 9' ' ' VAL . 0.3 OUTLIER -71.02 -33.65 70.54 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.54 1.15 . . . . 0.0 109.297 -179.969 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 20.5 t0 -79.97 -36.21 36.41 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.483 1.114 . . . . 0.0 109.304 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -66.52 -43.91 83.92 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.49 1.119 . . . . 0.0 109.298 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 10.0 p -73.1 -40.54 58.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.133 . . . . 0.0 109.31 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -61.72 -35.56 78.41 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.136 . . . . 0.0 109.26 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -74.89 -20.82 59.56 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 109.318 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 27.4 tttp -81.84 -19.16 41.63 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.538 1.148 . . . . 0.0 109.285 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 28.8 m-70 -106.02 139.41 20.23 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.502 1.126 . . . . 0.0 109.582 -179.939 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 -50.25 0.14 Allowed 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.47 1.774 . . . . 0.0 111.025 180.0 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 163.71 -78.8 0.14 Allowed Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.451 1.094 . . . . 0.0 110.992 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . 0.498 ' CD2' ' C ' ' A' ' 20' ' ' LEU . 0.0 OUTLIER -60.94 -16.01 37.65 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 0.764 . . . . 0.0 109.294 179.994 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -68.69 -46.82 59.67 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.482 1.114 . . . . 0.0 111.018 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -62.39 -38.07 88.2 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 0.755 . . . . 0.0 110.255 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 1.5 t80 -71.27 -47.94 53.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.479 1.112 . . . . 0.0 110.977 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -58.01 -43.76 86.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.111 . . . . 0.0 109.334 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -65.46 -40.75 93.58 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.494 1.121 . . . . 0.0 109.291 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 39.0 t -63.04 -28.85 70.37 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.491 1.119 . . . . 0.0 108.271 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 3.0 tp-100 -74.11 -44.35 54.17 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.511 1.132 . . . . 0.0 110.308 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' SER . . . . . 0.403 ' O ' ' CB ' ' A' ' 32' ' ' MET . 60.4 p -69.18 -27.94 65.97 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.466 1.104 . . . . 0.0 110.001 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 0.9 OUTLIER -73.86 -48.39 31.45 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.119 . . . . 0.0 109.596 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -57.8 -51.38 69.83 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.485 1.116 . . . . 0.0 109.32 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 2.0 t80 -63.53 -45.2 91.69 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.505 1.128 . . . . 0.0 110.998 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 32' ' ' MET . . . . . 0.503 ' O ' ' CD1' ' A' ' 36' ' ' PHE . 19.0 ttm -60.12 -34.37 73.41 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.49 1.119 . . . . 0.0 111.025 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 3.7 mttp -70.18 -46.77 63.92 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 0.0 109.289 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -59.89 -52.98 49.63 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.518 1.136 . . . . 0.0 110.998 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 0.7 OUTLIER -60.98 -36.52 72.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.522 0.778 . . . . 0.0 109.3 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 36' ' ' PHE . . . . . 0.503 ' CD1' ' O ' ' A' ' 32' ' ' MET . 1.4 m-85 -59.13 -47.97 83.31 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.525 1.14 . . . . 0.0 110.975 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 67.1 p -66.65 -35.96 81.41 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 110.398 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 1.9 t80 -66.82 -41.37 87.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.501 1.126 . . . . 0.0 111.023 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 22.8 t -73.59 -30.02 28.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 109.311 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -65.15 -10.75 33.51 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 0.0 110.397 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -83.33 9.73 60.56 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.472 1.108 . . . . 0.0 111.011 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 6.2 t -95.04 20.02 9.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.515 0.774 . . . . 0.0 110.408 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -52.87 -29.92 35.42 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.481 1.113 . . . . 0.0 111.018 179.962 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 6.1 mtt -52.05 -44.7 64.39 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.484 0.756 . . . . 0.0 110.988 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -53.76 -49.61 67.84 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.433 1.083 . . . . 0.0 109.283 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 14.9 m-85 -60.09 -39.5 86.35 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.493 1.121 . . . . 0.0 110.979 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -57.45 -50.39 65.38 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.559 1.162 . . . . 0.0 111.003 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -59.88 -48.99 79.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.474 0.75 . . . . 0.0 109.337 179.957 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 49' ' ' GLN . . . . . 0.402 ' CB ' HD13 ' A' ' 64' ' ' LEU . 0.2 OUTLIER -58.18 -33.69 69.52 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.495 1.122 . . . . 0.0 110.33 179.955 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -69.68 -40.31 76.45 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.5 1.125 . . . . 0.0 111.035 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 4.0 t80 -63.97 -47.03 81.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.13 . . . . 0.0 111.024 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 1.8 tp -71.12 -39.71 74.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 109.305 179.972 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 1.6 tt0 -62.52 -32.21 73.11 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.142 . . . . 0.0 110.301 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 5.1 mtt180 -64.3 -11.54 33.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.129 . . . . 0.0 110.295 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 5.3 ttmm -92.01 -11.98 34.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.545 1.153 . . . . 0.0 109.299 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 56' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -99.91 145.31 29.95 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.121 . . . . 0.0 110.991 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 -1.26 10.97 Favored 'Trans proline' 0 C--N 1.359 1.112 0 O-C-N 124.523 1.801 . . . . 0.0 111.03 179.961 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 58' ' ' TYR . . . . . . . . . . . . . 6.2 m-85 -95.01 156.39 37.97 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.115 . . . . 0.0 111.007 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 59' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 -40.55 0.86 Allowed 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.52 1.8 . . . . 0.0 110.996 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 5.4 mp -109.79 143.45 39.62 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.499 1.124 . . . . 0.0 109.3 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 61' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -88.13 161.43 17.29 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.464 1.103 . . . . 0.0 110.33 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 62' ' ' TRP . . . . . 0.403 ' O ' ' CG2' ' A' ' 66' ' ' VAL . 0.0 OUTLIER -67.67 -35.0 78.05 Favored 'General case' 0 C--N 1.325 -0.499 0 N-CA-C 107.945 -1.132 . . . . 0.0 107.945 -179.969 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -69.81 -47.56 62.34 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.454 1.096 . . . . 0.0 110.035 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 64' ' ' LEU . . . . . 0.402 HD13 ' CB ' ' A' ' 49' ' ' GLN . 0.2 OUTLIER -69.09 -40.88 78.13 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 0.0 109.327 179.945 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -65.44 -37.41 86.81 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.536 1.148 . . . . 0.0 109.268 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 66' ' ' VAL . . . . . 0.499 ' O ' ' CB ' ' A' ' 70' ' ' ALA . 5.2 t -72.02 -33.62 47.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 109.28 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.19 -30.02 63.23 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.454 1.096 . . . . 0.0 109.282 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 50.9 t -76.95 -53.13 15.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.503 1.127 . . . . 0.0 109.26 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 77.8 t -62.68 -50.04 81.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.473 1.108 . . . . 0.0 109.273 -179.937 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . 0.499 ' CB ' ' O ' ' A' ' 66' ' ' VAL . . . -66.87 -33.87 76.54 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 0.0 109.274 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 71' ' ' GLY . . . . . 0.49 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -68.82 -32.25 73.73 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.541 1.151 . . . . 0.0 111.042 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -73.15 -53.04 11.99 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.54 0.788 . . . . 0.0 109.98 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 57.1 t -62.09 -43.99 98.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.326 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 74' ' ' VAL . . . . . 0.491 ' CG2' ' O ' ' A' ' 70' ' ' ALA . 69.7 t -68.69 -30.86 48.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 109.312 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 75' ' ' SER . . . . . 0.49 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 2.5 m -67.28 -44.97 77.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.436 1.085 . . . . 0.0 109.979 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 4.2 m-85 -64.69 -51.09 64.32 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.499 1.124 . . . . 0.0 111.007 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -61.63 -49.03 80.81 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.533 1.146 . . . . 0.0 111.008 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 78' ' ' VAL . . . . . 0.499 ' O ' ' CB ' ' A' ' 82' ' ' GLU . 71.0 t -64.37 -29.35 47.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.508 0.769 . . . . 0.0 109.286 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 79' ' ' THR . . . . . 0.458 ' CB ' ' O ' ' A' ' 75' ' ' SER . 3.1 m -75.01 -30.46 61.14 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.533 1.146 . . . . 0.0 110.389 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 6.5 mmt180 -73.62 -44.07 57.99 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.501 1.126 . . . . 0.0 110.315 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . 0.413 HG12 ' N ' ' A' ' 82' ' ' GLU . 7.6 p -76.65 -34.03 23.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.502 1.126 . . . . 0.0 109.242 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . 0.499 ' CB ' ' O ' ' A' ' 78' ' ' VAL . 3.7 tt0 -73.68 -36.44 65.3 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.463 1.102 . . . . 0.0 110.278 -179.959 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 83' ' ' SER . . . . . 0.411 ' CB ' ' O ' ' A' ' 79' ' ' THR . 18.0 m -71.45 -46.04 61.05 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.529 1.143 . . . . 0.0 109.984 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -63.32 -42.3 98.99 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.111 . . . . 0.0 110.268 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.01 -27.71 61.09 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.124 . . . . 0.0 109.283 -179.947 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 86' ' ' CYS . . . . . 0.55 ' HB3' ' CZ2' ' A' ' 90' ' ' TRP . 1.9 m -72.32 -38.75 68.61 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.476 1.11 . . . . 0.0 108.283 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 6.7 t-20 -69.12 -48.3 62.87 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.15 . . . . 0.0 109.312 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -62.49 -40.92 98.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.434 1.084 . . . . 0.0 109.277 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 9.5 tt -62.56 -46.97 85.92 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.483 1.114 . . . . 0.0 109.325 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 90' ' ' TRP . . . . . 0.55 ' CZ2' ' HB3' ' A' ' 86' ' ' CYS . 28.4 m0 -62.43 -37.68 86.78 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.534 1.146 . . . . 0.0 107.993 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -61.61 -39.56 91.7 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.433 1.083 . . . . 0.0 109.309 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 92' ' ' PHE . . . . . 0.51 ' CD1' ' HG3' ' A' ' 97' ' ' GLN . 19.1 m-85 -75.03 -34.37 61.88 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.466 1.104 . . . . 0.0 110.963 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 2.5 mt -61.02 -45.86 93.08 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.135 . . . . 0.0 109.32 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -72.94 -15.06 61.57 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.502 1.127 . . . . 0.0 110.322 179.968 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 91.6 m -89.02 -10.44 47.54 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.48 1.113 . . . . 0.0 110.354 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 87.76 15.68 61.09 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.476 1.11 . . . . 0.0 110.972 179.968 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 97' ' ' GLN . . . . . 0.51 ' HG3' ' CD1' ' A' ' 92' ' ' PHE . 3.4 tm0? -62.32 154.74 26.98 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.502 0.766 . . . . 0.0 110.309 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -55.79 149.36 32.57 Favored Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 0.0 109.301 -179.946 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 99' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 -46.07 0.25 Allowed 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.46 1.769 . . . . 0.0 110.956 -179.963 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 69.03 103.43 0.06 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.486 1.116 . . . . 0.0 109.338 -179.952 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER 67.87 150.3 0.07 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.522 1.139 . . . . 0.0 109.31 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -176.43 144.41 0.53 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.46 1.1 . . . . 0.0 110.348 -179.967 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 48.4 m -71.72 119.24 15.6 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.494 1.121 . . . . 0.0 110.014 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 6.0 t -103.16 -30.11 10.9 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.451 1.095 . . . . 0.0 110.428 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 105' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -80.28 125.86 30.4 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.5 1.125 . . . . 0.0 109.356 179.948 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 106' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -112.85 156.54 22.74 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.498 1.124 . . . . 0.0 110.273 -179.96 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -104.62 105.86 16.12 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.514 1.134 . . . . 0.0 110.282 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 34.5 t . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.113 . . . . 0.0 109.996 -179.991 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 2.8 ptt? . . . . . 0 N--CA 1.453 -0.31 0 CA-C-O 120.527 0.203 . . . . 0.0 110.993 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 10.8 p -108.34 141.37 23.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.108 . . . . 0.0 109.266 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 6.8 m120 -148.04 141.19 25.03 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.535 1.147 . . . . 0.0 109.282 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 2.8 mm? -53.23 -61.21 2.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.45 1.094 . . . . 0.0 109.316 179.961 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 156.54 94.92 0.1 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.51 1.131 . . . . 0.0 110.995 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -88.63 6.5 38.0 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.552 0.795 . . . . 0.0 109.335 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 33.9 m -69.8 -49.58 51.38 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.122 . . . . 0.0 110.009 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 16.6 ptt180 -64.79 -41.13 96.06 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.131 . . . . 0.0 110.303 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 57.3 t -64.2 -44.22 97.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.593 1.183 . . . . 0.0 109.309 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 38.0 t0 -64.93 -37.97 89.4 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.477 1.111 . . . . 0.0 109.307 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -63.32 -50.9 68.22 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 0.0 109.311 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -52.79 -51.39 60.92 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.129 . . . . 0.0 109.285 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 69.8 t -58.16 -40.56 77.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.479 1.112 . . . . 0.0 109.317 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -61.24 -39.99 92.36 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.491 1.119 . . . . 0.0 109.274 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -67.43 -22.67 65.51 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 109.327 179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 20.3 mttm -89.08 -13.98 37.35 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 109.29 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 3.3 t60 -123.56 91.48 49.68 Favored Pre-proline 0 C--N 1.324 -0.523 0 O-C-N 124.512 1.132 . . . . 0.0 109.592 -179.972 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 145.5 31.4 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.47 1.774 . . . . 0.0 110.967 -179.96 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -165.57 114.22 0.58 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.476 1.11 . . . . 0.0 111.019 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . 0.571 HD11 ' CH2' ' A' ' 90' ' ' TRP . 0.3 OUTLIER -53.67 -52.07 61.15 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.542 0.789 . . . . 0.0 109.361 179.965 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -62.49 -45.18 96.4 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.535 1.147 . . . . 0.0 111.022 179.954 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -61.52 -49.08 78.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 0.764 . . . . 0.0 110.259 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' TYR . . . . . 0.552 ' CD1' HD21 ' A' ' 93' ' ' LEU . 6.4 m-85 -61.36 -38.67 87.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 111.001 -179.941 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -62.86 -42.9 99.93 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.137 . . . . 0.0 109.295 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.36 -48.91 79.73 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.439 1.087 . . . . 0.0 109.288 -179.95 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 1.8 t -63.33 -29.03 70.41 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.448 1.093 . . . . 0.0 108.315 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -72.19 -39.02 68.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.116 . . . . 0.0 110.288 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -68.0 -40.02 83.11 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.535 1.147 . . . . 0.0 110.022 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -65.92 -49.06 69.33 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.133 . . . . 0.0 109.622 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -63.58 -40.13 96.17 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.545 1.153 . . . . 0.0 109.314 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 86.9 t80 -67.25 -34.88 78.38 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.542 1.151 . . . . 0.0 111.042 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 32' ' ' MET . . . . . 0.501 ' O ' ' CB ' ' A' ' 36' ' ' PHE . 2.1 mtt -69.43 -39.68 77.69 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.518 1.136 . . . . 0.0 111.049 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.38 -46.72 66.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.117 . . . . 0.0 109.32 179.927 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -62.86 -50.46 63.59 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.545 1.153 . . . . 0.0 111.027 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 0.8 OUTLIER -65.93 -29.87 48.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.5 0.764 . . . . 0.0 109.296 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 36' ' ' PHE . . . . . 0.501 ' CB ' ' O ' ' A' ' 32' ' ' MET . 2.1 t80 -66.73 -46.69 74.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.11 . . . . 0.0 110.968 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 5.6 t -69.37 -33.93 73.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 0.0 110.416 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -71.87 -42.63 66.6 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.456 1.098 . . . . 0.0 111.012 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 0.6 OUTLIER -71.43 -29.92 37.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.466 1.104 . . . . 0.0 109.296 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 6.9 m -49.72 -97.29 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 0.0 110.435 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . 59.93 13.62 27.11 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.464 1.102 . . . . 0.0 110.969 179.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 29.6 m 69.19 88.85 0.11 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 0.765 . . . . 0.0 110.384 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . 0.425 ' O ' ' N ' ' A' ' 46' ' ' PHE . . . -61.71 -19.9 58.86 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.512 1.132 . . . . 0.0 110.978 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -37.1 -48.54 0.82 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 0.763 . . . . 0.0 110.969 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -56.94 -51.04 70.74 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.473 1.108 . . . . 0.0 109.276 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . 0.425 ' N ' ' O ' ' A' ' 43' ' ' GLY . 54.6 m-85 -60.97 -31.35 70.93 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.551 1.157 . . . . 0.0 110.997 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -63.86 -54.0 33.87 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.462 1.101 . . . . 0.0 110.961 -179.916 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 16.6 tp -58.48 -47.75 83.03 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.448 0.734 . . . . 0.0 109.335 179.955 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 28.3 mt-30 -56.32 -41.5 76.13 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.51 1.131 . . . . 0.0 110.32 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -68.66 -34.6 75.98 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.423 1.077 . . . . 0.0 110.98 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 24.9 t80 -65.02 -41.28 95.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.54 1.15 . . . . 0.0 111.003 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -74.07 -34.8 39.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.54 1.15 . . . . 0.0 109.358 179.935 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -77.19 -17.69 58.33 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.493 1.121 . . . . 0.0 110.35 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -74.24 -2.05 23.21 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.107 . . . . 0.0 110.305 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 3.3 tptt -82.88 4.98 23.32 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.51 1.131 . . . . 0.0 109.304 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 56' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -88.26 145.54 36.14 Favored Pre-proline 0 C--N 1.326 -0.44 0 O-C-N 124.449 1.093 . . . . 0.0 110.955 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 0.36 9.01 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.508 1.794 . . . . 0.0 111.02 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 58' ' ' TYR . . . . . 0.561 ' CD2' ' HD2' ' A' ' 59' ' ' PRO . 0.1 OUTLIER -92.31 160.86 34.25 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.465 1.103 . . . . 0.0 111.013 -179.997 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 59' ' ' PRO . . . . . 0.561 ' HD2' ' CD2' ' A' ' 58' ' ' TYR . 18.4 Cg_endo -74.96 -60.96 0.04 OUTLIER 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.464 1.77 . . . . 0.0 110.994 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -83.02 140.73 32.54 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.128 . . . . 0.0 109.302 -179.955 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 61' ' ' GLN . . . . . . . . . . . . . 14.9 mp0 -90.05 154.92 19.44 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 0.0 110.293 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 62' ' ' TRP . . . . . 0.407 ' O ' ' CG2' ' A' ' 66' ' ' VAL . 20.6 t-105 -64.11 -40.39 96.09 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.507 1.129 . . . . 0.0 107.999 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 38.4 m -64.94 -46.55 81.12 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.455 1.097 . . . . 0.0 109.981 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 3.1 mt -68.32 -38.34 81.47 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.507 1.13 . . . . 0.0 109.333 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 8.8 tt -65.36 -37.85 88.31 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.486 1.117 . . . . 0.0 109.274 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 66' ' ' VAL . . . . . 0.504 ' O ' ' CB ' ' A' ' 70' ' ' ALA . 59.4 t -72.3 -34.4 49.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.467 1.104 . . . . 0.0 109.298 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.48 -29.48 62.54 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.5 1.125 . . . . 0.0 109.278 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 79.3 t -77.08 -52.52 16.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.529 1.143 . . . . 0.0 109.318 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 56.1 t -63.9 -50.47 77.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 109.286 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . 0.504 ' CB ' ' O ' ' A' ' 66' ' ' VAL . . . -67.01 -33.52 75.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.489 1.118 . . . . 0.0 109.287 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 71' ' ' GLY . . . . . 0.503 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -69.16 -34.5 75.79 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.515 1.134 . . . . 0.0 111.021 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 1.3 t -70.73 -52.93 17.69 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 0.76 . . . . 0.0 109.947 -179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 66.3 t -62.13 -51.08 76.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 109.326 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 74' ' ' VAL . . . . . 0.5 ' CG2' ' O ' ' A' ' 70' ' ' ALA . 79.7 t -60.81 -32.05 51.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.483 1.114 . . . . 0.0 109.228 -179.958 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 75' ' ' SER . . . . . 0.503 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 3.4 t -67.21 -40.59 86.46 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.503 1.127 . . . . 0.0 110.029 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 3.3 m-85 -64.74 -51.12 64.02 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 110.963 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -63.96 -49.1 69.87 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.53 1.144 . . . . 0.0 111.019 -179.959 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 30.2 t -61.53 -36.2 71.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.516 0.774 . . . . 0.0 109.353 179.957 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 79' ' ' THR . . . . . 0.48 ' CB ' ' O ' ' A' ' 75' ' ' SER . 13.1 m -71.26 -30.45 66.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 0.0 110.397 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.96 -44.17 70.06 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.138 . . . . 0.0 110.325 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 22.1 m -73.71 -43.28 54.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 109.27 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -66.07 -31.77 72.85 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 110.337 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 83' ' ' SER . . . . . 0.411 ' CB ' ' O ' ' A' ' 79' ' ' THR . 31.4 t -70.99 -52.5 19.33 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 110.019 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -55.9 -43.55 77.4 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.449 1.093 . . . . 0.0 110.314 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 10.7 mttp -73.04 -31.33 64.36 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.523 1.14 . . . . 0.0 109.333 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 1.2 m -65.24 -40.94 94.68 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.459 1.099 . . . . 0.0 108.331 179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -68.64 -45.98 70.41 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.476 1.11 . . . . 0.0 109.287 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 1.6 m-20 -59.61 -40.41 87.43 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.523 1.139 . . . . 0.0 109.338 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -67.13 -37.01 83.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.523 1.14 . . . . 0.0 109.279 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 90' ' ' TRP . . . . . 0.571 ' CH2' HD11 ' A' ' 20' ' ' LEU . 16.3 t-105 -68.2 -35.61 78.25 Favored 'General case' 0 C--N 1.326 -0.449 0 N-CA-C 108.03 -1.1 . . . . 0.0 108.03 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -66.67 -43.61 84.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.122 . . . . 0.0 109.29 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 5.1 m-85 -66.21 -48.51 70.39 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.558 1.161 . . . . 0.0 110.983 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 93' ' ' LEU . . . . . 0.552 HD21 ' CD1' ' A' ' 23' ' ' TYR . 1.8 tt -56.34 -42.78 78.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.451 1.094 . . . . 0.0 109.301 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -56.03 -24.41 39.2 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.122 . . . . 0.0 110.284 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 9.0 m -99.11 -17.25 18.3 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.504 1.128 . . . . 0.0 110.386 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 94.78 18.34 35.22 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.524 1.14 . . . . 0.0 111.011 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -86.83 89.79 8.08 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 0.759 . . . . 0.0 110.345 179.957 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 1.5 mp -66.45 149.39 98.08 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.541 1.151 . . . . 0.0 109.319 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 99' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 177.68 8.27 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.465 1.771 . . . . 0.0 111.008 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.71 -66.24 0.43 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.531 1.144 . . . . 0.0 109.264 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 19.2 p-10 -146.36 117.3 7.72 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 109.275 -179.97 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -178.59 109.56 0.05 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 110.296 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 171.1 -66.54 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 110.043 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 24.1 m -38.77 116.72 0.59 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.523 1.139 . . . . 0.0 110.414 179.96 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 105' ' ' ASP . . . . . . . . . . . . . 11.5 p30 -172.46 162.82 5.4 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.146 . . . . 0.0 109.261 -179.972 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 106' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -168.76 123.83 0.9 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.466 1.104 . . . . 0.0 110.306 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 6.3 tpt85 -138.28 102.13 4.57 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.122 . . . . 0.0 110.271 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.466 1.104 . . . . 0.0 110.025 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 30.7 mtt . . . . . 0 N--CA 1.454 -0.27 0 CA-C-O 120.5 0.191 . . . . 0.0 110.994 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 34.5 m -127.64 139.47 51.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 0.0 109.301 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . 0.446 ' O ' ' N ' ' A' ' 5' ' ' GLY . 0.7 OUTLIER -93.4 105.71 17.74 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.115 . . . . 0.0 109.267 -179.943 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 6.7 mp 64.8 -77.44 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.441 1.088 . . . . 0.0 109.284 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . 0.446 ' N ' ' O ' ' A' ' 3' ' ' ASN . . . 103.49 -111.56 3.96 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.462 1.101 . . . . 0.0 110.999 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.7 mp -58.66 -35.62 72.86 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 0.781 . . . . 0.0 109.267 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -64.85 -45.82 84.48 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.54 1.15 . . . . 0.0 109.96 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 4.1 ttt-85 -62.52 -45.73 91.66 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 110.359 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 60.2 t -61.55 -41.58 90.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 109.301 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 8.3 t0 -64.39 -39.11 93.22 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.474 1.109 . . . . 0.0 109.293 -180.0 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -63.81 -52.9 58.11 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.465 1.103 . . . . 0.0 109.311 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -51.22 -52.51 43.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 0.0 109.349 179.963 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 54.0 t -56.34 -41.09 70.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.514 1.134 . . . . 0.0 109.307 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -61.21 -40.8 95.32 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.137 . . . . 0.0 109.29 -179.971 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -68.54 -20.74 64.56 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 0.0 109.285 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 7.0 mttt -87.52 -13.62 42.54 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.517 1.136 . . . . 0.0 109.323 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 6.1 m80 -124.86 92.64 47.36 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.452 1.095 . . . . 0.0 109.582 -179.953 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 147.13 33.53 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.481 1.779 . . . . 0.0 110.963 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -174.55 76.47 0.08 OUTLIER Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.444 1.09 . . . . 0.0 111.006 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . 0.424 ' O ' ' CB ' ' A' ' 24' ' ' ALA . 0.5 OUTLIER -52.73 -30.82 34.62 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.443 0.731 . . . . 0.0 109.267 -179.988 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -68.52 -55.06 12.93 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.508 1.13 . . . . 0.0 111.015 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -64.32 -42.89 96.1 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.468 0.746 . . . . 0.0 110.286 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 3.7 m-85 -65.59 -36.37 83.54 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 111.001 -179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . 0.424 ' CB ' ' O ' ' A' ' 20' ' ' LEU . . . -69.57 -35.93 75.83 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.5 1.125 . . . . 0.0 109.292 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -70.16 -49.19 52.96 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.445 1.09 . . . . 0.0 109.264 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 13.2 t -65.36 -29.26 69.97 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 1.127 . . . . 0.0 108.29 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.509 ' HG3' ' CD2' ' A' ' 90' ' ' TRP . 18.3 tm0? -77.11 -32.07 56.26 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.519 1.137 . . . . 0.0 110.304 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 63.9 p -69.0 -44.88 71.91 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.526 1.141 . . . . 0.0 110.053 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 1.4 t-80 -68.21 -49.1 63.03 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.139 . . . . 0.0 109.625 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -61.74 -35.12 77.17 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 0.0 109.26 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 31' ' ' PHE . . . . . 0.5 ' CB ' ' O ' ' A' ' 27' ' ' GLN . 25.3 t80 -73.17 -36.22 66.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.5 1.125 . . . . 0.0 110.969 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 32' ' ' MET . . . . . . . . . . . . . 2.0 ttt -62.96 -53.17 58.12 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.511 1.132 . . . . 0.0 110.981 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -64.24 -45.24 89.04 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.535 1.147 . . . . 0.0 109.329 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -54.86 -51.94 49.75 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.479 1.112 . . . . 0.0 110.971 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . 0.417 HG13 ' N ' ' A' ' 36' ' ' PHE . 8.7 p -63.29 -32.15 55.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.496 0.762 . . . . 0.0 109.305 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 36' ' ' PHE . . . . . 0.417 ' N ' HG13 ' A' ' 35' ' ' VAL . 1.1 t80 -59.89 -48.28 82.33 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.503 1.127 . . . . 0.0 110.992 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 7.4 m -68.8 -38.2 79.78 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.533 1.146 . . . . 0.0 110.409 -179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -60.88 -54.35 46.14 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 110.987 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 91.6 t -58.66 -46.92 90.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.454 1.096 . . . . 0.0 109.297 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 14.5 m -68.58 -7.35 31.99 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.487 1.117 . . . . 0.0 110.409 -179.981 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -92.24 13.15 67.85 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.515 1.134 . . . . 0.0 111.0 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 6.3 t -143.34 30.73 1.38 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 0.775 . . . . 0.0 110.392 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -72.27 -35.65 60.25 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.513 1.133 . . . . 0.0 110.972 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 5.9 ttt -43.83 -48.99 8.33 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 0.766 . . . . 0.0 110.973 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -50.92 -50.25 57.96 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 0.0 109.297 -179.942 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -60.87 -32.74 72.16 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.535 1.147 . . . . 0.0 110.982 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -70.25 -36.66 70.98 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.49 1.119 . . . . 0.0 110.98 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 2.4 tt -67.23 -49.66 63.67 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.512 0.772 . . . . 0.0 109.308 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 49' ' ' GLN . . . . . 0.549 ' NE2' ' CD1' ' A' ' 64' ' ' LEU . 13.2 pt20 -67.11 -30.83 70.95 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.113 . . . . 0.0 110.328 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -68.9 -46.23 68.9 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.462 1.101 . . . . 0.0 111.044 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -64.33 -44.69 90.71 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.449 1.093 . . . . 0.0 111.017 179.945 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 52' ' ' ILE . . . . . 0.45 ' CG2' ' HA ' ' A' ' 49' ' ' GLN . 1.8 tt -72.85 -25.89 22.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.14 . . . . 0.0 109.28 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 53' ' ' GLN . . . . . 0.5 ' CB ' ' O ' ' A' ' 49' ' ' GLN . 0.8 OUTLIER -80.68 -23.58 39.49 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.506 1.129 . . . . 0.0 110.322 -179.999 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.23 -6.86 31.81 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.469 1.106 . . . . 0.0 110.293 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -83.16 -12.16 57.21 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.491 1.119 . . . . 0.0 109.283 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 56' ' ' PHE . . . . . . . . . . . . . 1.8 m-85 -90.76 145.27 31.73 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.123 . . . . 0.0 111.015 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 -8.05 19.77 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.456 1.766 . . . . 0.0 111.018 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 58' ' ' TYR . . . . . . . . . . . . . 0.5 OUTLIER -96.8 154.61 38.29 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.514 1.134 . . . . 0.0 111.011 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 59' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 -44.8 0.31 Allowed 'Trans proline' 0 C--N 1.359 1.084 0 O-C-N 124.489 1.784 . . . . 0.0 110.962 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . 0.46 ' CD1' HD21 ' A' ' 65' ' ' LEU . 4.4 pp -114.07 133.07 55.78 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.123 . . . . 0.0 109.325 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 61' ' ' GLN . . . . . 0.496 ' O ' ' CB ' ' A' ' 65' ' ' LEU . 0.0 OUTLIER -92.27 163.09 14.03 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.47 1.106 . . . . 0.0 110.282 -179.969 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 62' ' ' TRP . . . . . 0.491 ' O ' ' CG2' ' A' ' 66' ' ' VAL . 0.9 OUTLIER -69.02 -40.67 78.51 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.549 1.156 . . . . 0.0 108.024 179.97 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -69.88 -44.07 70.52 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 110.01 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 64' ' ' LEU . . . . . 0.549 ' CD1' ' NE2' ' A' ' 49' ' ' GLN . 4.5 mm? -70.53 -41.37 72.64 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.496 1.123 . . . . 0.0 109.324 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 65' ' ' LEU . . . . . 0.496 ' CB ' ' O ' ' A' ' 61' ' ' GLN . 26.9 tp -66.92 -33.92 76.63 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 109.281 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 66' ' ' VAL . . . . . 0.5 ' O ' ' CB ' ' A' ' 70' ' ' ALA . 9.1 t -72.57 -36.87 55.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.542 1.151 . . . . 0.0 109.366 179.957 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.3 -29.65 62.85 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.472 1.107 . . . . 0.0 109.328 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 4.7 t -76.18 -53.13 16.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.136 . . . . 0.0 109.303 179.958 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 48.4 t -63.52 -50.23 79.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 109.347 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . 0.5 ' CB ' ' O ' ' A' ' 66' ' ' VAL . . . -65.0 -37.72 88.58 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 109.266 -180.0 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 71' ' ' GLY . . . . . 0.491 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -67.44 -30.25 74.97 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.482 1.114 . . . . 0.0 110.963 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -72.26 -53.04 13.67 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.488 0.758 . . . . 0.0 109.981 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 8.7 p -62.1 -46.69 95.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.458 1.098 . . . . 0.0 109.337 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 74' ' ' VAL . . . . . 0.408 ' O ' ' CG1' ' A' ' 78' ' ' VAL . 25.5 t -65.99 -30.71 50.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.131 . . . . 0.0 109.315 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 75' ' ' SER . . . . . 0.494 ' O ' ' CB ' ' A' ' 79' ' ' THR . 1.9 m -65.7 -46.93 77.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 0.0 109.97 -179.962 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 1.2 t80 -66.66 -51.03 60.69 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 110.98 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -59.02 -49.18 81.28 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.542 1.152 . . . . 0.0 111.0 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 78' ' ' VAL . . . . . 0.408 ' CG1' ' O ' ' A' ' 74' ' ' VAL . 2.6 p -68.28 -25.39 31.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.494 0.761 . . . . 0.0 109.289 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 79' ' ' THR . . . . . 0.494 ' CB ' ' O ' ' A' ' 75' ' ' SER . 1.2 m -71.32 -36.47 71.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.112 . . . . 0.0 110.39 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -74.9 -44.32 49.44 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.437 1.086 . . . . 0.0 110.299 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 92.3 t -67.18 -46.43 84.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.444 1.09 . . . . 0.0 109.242 -179.95 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -68.69 -30.46 69.13 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.531 1.144 . . . . 0.0 110.306 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 83' ' ' SER . . . . . 0.442 ' CB ' ' O ' ' A' ' 79' ' ' THR . 1.6 m -64.16 -55.62 20.52 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.545 1.153 . . . . 0.0 110.006 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 1.3 tt0 -59.24 -48.47 81.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 110.284 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 13.3 tttp -62.56 -27.36 69.12 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.449 1.093 . . . . 0.0 109.33 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -69.9 -42.73 72.99 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.515 1.134 . . . . 0.0 108.314 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 1.3 t30 -62.75 -49.18 76.03 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.465 1.103 . . . . 0.0 109.293 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 1.6 m-20 -59.25 -46.12 89.34 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.513 1.133 . . . . 0.0 109.323 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -57.01 -37.28 71.48 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.522 1.139 . . . . 0.0 109.318 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 90' ' ' TRP . . . . . 0.509 ' CD2' ' HG3' ' A' ' 27' ' ' GLN . 1.0 OUTLIER -64.49 -46.38 83.27 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 0.0 107.989 -179.979 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -56.77 -41.5 77.72 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.498 1.124 . . . . 0.0 109.241 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 92' ' ' PHE . . . . . 0.509 ' CD2' ' HG2' ' A' ' 97' ' ' GLN . 3.0 m-85 -65.83 -47.55 74.63 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 111.027 -179.949 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -63.92 -25.97 68.39 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 109.271 -180.0 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 28.9 tt0 -80.08 -24.12 40.83 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.507 1.129 . . . . 0.0 110.307 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 95' ' ' THR . . . . . 0.497 ' CG2' ' OE1' ' A' ' 97' ' ' GLN . 0.6 OUTLIER -89.82 -15.63 31.88 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.49 1.118 . . . . 0.0 110.368 179.98 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 100.91 8.85 47.23 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.51 1.131 . . . . 0.0 111.027 -179.951 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 97' ' ' GLN . . . . . 0.509 ' HG2' ' CD2' ' A' ' 92' ' ' PHE . 3.7 tp60 -52.66 170.69 0.07 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.545 0.791 . . . . 0.0 110.305 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -53.04 149.36 12.42 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.485 1.115 . . . . 0.0 109.334 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 99' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 178.08 7.75 Favored 'Trans proline' 0 C--N 1.359 1.119 0 O-C-N 124.507 1.793 . . . . 0.0 110.978 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 13.1 tmtt? -141.58 146.38 36.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.124 . . . . 0.0 109.292 -179.965 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -40.53 109.99 0.13 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 0.0 109.294 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -127.0 173.51 9.59 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.508 1.13 . . . . 0.0 110.325 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 2.7 m -135.57 161.15 36.32 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.583 1.177 . . . . 0.0 109.982 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 1.3 m -152.55 123.44 7.45 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.469 1.106 . . . . 0.0 110.404 179.964 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 105' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -153.37 -174.32 4.9 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.462 1.102 . . . . 0.0 109.31 -179.967 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 106' ' ' GLN . . . . . . . . . . . . . 13.6 pt20 -90.05 178.41 6.2 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.506 1.129 . . . . 0.0 110.302 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -109.19 145.61 35.52 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 110.304 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 1.3 t . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.462 1.102 . . . . 0.0 109.988 179.987 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.311 0 CA-C-O 120.48 0.181 . . . . 0.0 111.025 . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 10.9 p -96.28 140.79 16.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 109.324 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . 0.407 ' O ' ' N ' ' A' ' 5' ' ' GLY . 21.0 m-20 -137.08 -60.19 0.69 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.524 1.14 . . . . 0.0 109.352 179.961 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER 69.54 -66.91 0.24 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.468 1.105 . . . . 0.0 109.3 179.952 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . 0.407 ' N ' ' O ' ' A' ' 3' ' ' ASN . . . -146.01 81.47 0.21 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.481 1.113 . . . . 0.0 110.954 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -90.22 5.32 47.55 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.482 0.754 . . . . 0.0 109.338 179.949 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -68.85 -49.51 57.71 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 0.0 109.983 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 3.8 mmt180 -59.24 -34.22 71.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 110.28 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 77.3 t -72.86 -40.79 60.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 109.26 -179.93 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 3.3 t70 -65.26 -30.87 71.78 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.453 1.096 . . . . 0.0 109.293 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 11.0 t0 -74.92 -43.13 55.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.135 . . . . 0.0 109.279 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -59.03 -47.77 84.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.137 . . . . 0.0 109.326 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 11.3 p -68.29 -37.29 77.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.14 . . . . 0.0 109.326 179.951 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -56.35 -42.46 77.81 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.528 1.142 . . . . 0.0 109.255 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -64.64 -26.5 68.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 109.334 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 28.3 mttt -83.76 -27.76 28.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.539 1.149 . . . . 0.0 109.264 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -92.14 139.43 24.29 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.516 1.135 . . . . 0.0 109.613 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.98 117.78 5.03 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.537 1.809 . . . . 0.0 111.044 179.939 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 172.71 43.4 0.04 OUTLIER Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.429 1.081 . . . . 0.0 111.014 -179.968 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 2.1 mt -65.34 -47.88 74.93 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.483 0.755 . . . . 0.0 109.308 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -54.33 -35.03 54.85 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.534 1.146 . . . . 0.0 111.024 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 1.4 tm-20 -65.06 -48.55 73.4 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.454 0.738 . . . . 0.0 110.312 179.944 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 36.0 t80 -63.59 -48.0 79.16 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.565 1.166 . . . . 0.0 111.008 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . 0.441 ' CB ' HD22 ' A' ' 93' ' ' LEU . . . -57.58 -43.21 84.42 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.49 1.119 . . . . 0.0 109.309 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.03 -43.07 99.43 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.504 1.127 . . . . 0.0 109.333 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 2.4 t -64.77 -28.94 69.92 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.514 1.134 . . . . 0.0 108.249 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 5.5 tm0? -69.9 -59.77 2.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 110.262 -179.962 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -56.66 -31.35 64.31 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 0.0 109.975 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -68.07 -47.68 67.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.525 1.14 . . . . 0.0 109.588 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -55.67 -51.99 65.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.554 1.159 . . . . 0.0 109.268 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 8.7 t80 -58.72 -52.52 65.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.128 . . . . 0.0 110.988 -179.955 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 32' ' ' MET . . . . . 0.477 ' O ' ' CB ' ' A' ' 36' ' ' PHE . 0.0 OUTLIER -57.94 -28.07 63.98 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.486 1.116 . . . . 0.0 110.985 -179.951 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -72.21 -46.12 57.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.435 1.085 . . . . 0.0 109.263 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -58.51 -53.04 49.19 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.427 1.079 . . . . 0.0 111.004 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . 0.406 HG13 ' N ' ' A' ' 36' ' ' PHE . 7.3 p -65.9 -33.89 66.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.464 0.744 . . . . 0.0 109.319 179.956 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 36' ' ' PHE . . . . . 0.477 ' CB ' ' O ' ' A' ' 32' ' ' MET . 5.5 t80 -61.62 -48.09 82.48 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.507 1.129 . . . . 0.0 110.983 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 18.5 m -67.16 -38.5 85.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 0.0 110.426 -179.967 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 11.6 t80 -60.72 -47.27 87.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 111.002 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 57.6 t -66.0 -39.44 84.57 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.47 1.107 . . . . 0.0 109.298 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 34.3 m -57.23 -16.88 9.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 110.381 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -59.67 -16.46 37.75 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.468 1.105 . . . . 0.0 110.999 -179.969 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 14.8 t -96.12 23.46 6.49 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.574 0.808 . . . . 0.0 110.365 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . 0.434 ' O ' ' N ' ' A' ' 46' ' ' PHE . . . -72.24 -39.35 57.88 Favored Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.535 1.147 . . . . 0.0 110.97 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -37.63 -49.11 1.09 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.558 0.799 . . . . 0.0 110.986 179.976 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -55.65 -49.56 72.57 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.108 . . . . 0.0 109.3 -179.972 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . 0.434 ' N ' ' O ' ' A' ' 43' ' ' GLY . 0.2 OUTLIER -64.18 -25.57 68.14 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.472 1.107 . . . . 0.0 111.019 -179.996 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -69.83 -47.94 44.61 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.5 1.125 . . . . 0.0 110.985 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 23.3 tp -64.6 -49.12 72.37 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.464 0.743 . . . . 0.0 109.266 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -60.6 -43.69 97.11 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.128 . . . . 0.0 110.242 -179.943 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 27.3 ttt -64.47 -39.83 94.55 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.128 . . . . 0.0 111.05 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 46.3 t80 -61.03 -47.03 88.31 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 110.969 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 15.1 pt -73.8 -27.91 23.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.114 . . . . 0.0 109.338 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 31.6 mm-40 -76.2 -21.81 56.01 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.529 1.143 . . . . 0.0 110.297 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -74.27 -2.26 24.2 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.496 1.122 . . . . 0.0 110.345 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -86.18 9.83 16.36 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.118 . . . . 0.0 109.33 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 56' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -86.78 145.34 38.69 Favored Pre-proline 0 C--N 1.325 -0.5 0 O-C-N 124.502 1.127 . . . . 0.0 111.021 179.97 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 -3.34 13.78 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.451 1.764 . . . . 0.0 111.01 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 58' ' ' TYR . . . . . . . . . . . . . 3.5 m-85 -91.58 160.98 35.46 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.137 . . . . 0.0 111.026 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 59' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.06 -57.34 0.06 OUTLIER 'Trans proline' 0 C--N 1.359 1.115 0 O-C-N 124.51 1.795 . . . . 0.0 110.969 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -90.7 138.36 31.64 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 109.312 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 61' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -88.01 155.5 19.79 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.514 1.134 . . . . 0.0 110.304 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 62' ' ' TRP . . . . . . . . . . . . . 0.9 OUTLIER -64.35 -29.72 70.79 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.111 . . . . 0.0 108.02 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -70.1 -50.08 44.41 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 110.017 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 2.8 mm? -72.64 -29.84 63.8 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.531 1.144 . . . . 0.0 109.323 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 32.5 tp -68.41 -44.73 74.41 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 109.301 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 66' ' ' VAL . . . . . 0.498 ' O ' ' CB ' ' A' ' 70' ' ' ALA . 7.0 p -72.17 -32.1 41.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.485 1.115 . . . . 0.0 109.296 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.45 -29.62 62.67 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.523 1.139 . . . . 0.0 109.313 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 8.4 t -76.31 -52.66 17.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.425 1.078 . . . . 0.0 109.299 -179.964 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 63.1 t -64.17 -50.55 76.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.494 1.121 . . . . 0.0 109.264 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . 0.498 ' CB ' ' O ' ' A' ' 66' ' ' VAL . . . -66.17 -32.95 74.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 0.0 109.345 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . -70.42 -34.22 68.32 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.526 1.141 . . . . 0.0 111.014 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 23.2 t -69.99 -53.02 19.57 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.484 0.756 . . . . 0.0 109.995 -179.96 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 7.8 p -62.32 -39.5 84.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.47 1.106 . . . . 0.0 109.341 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 74' ' ' VAL . . . . . 0.478 ' CG2' ' O ' ' A' ' 70' ' ' ALA . 38.9 t -69.74 -30.93 46.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.544 1.153 . . . . 0.0 109.291 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 75' ' ' SER . . . . . 0.481 ' O ' ' CB ' ' A' ' 79' ' ' THR . 42.3 t -66.99 -43.83 81.97 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.463 1.102 . . . . 0.0 109.969 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 2.8 t80 -66.15 -51.23 59.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.129 . . . . 0.0 110.982 -179.964 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -61.7 -45.73 95.67 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.489 1.118 . . . . 0.0 111.018 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 78' ' ' VAL . . . . . 0.5 ' O ' ' CB ' ' A' ' 82' ' ' GLU . 70.2 t -69.78 -24.54 26.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.506 0.768 . . . . 0.0 109.308 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 79' ' ' THR . . . . . 0.481 ' CB ' ' O ' ' A' ' 75' ' ' SER . 1.3 m -74.14 -36.32 64.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.437 1.086 . . . . 0.0 110.421 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -74.15 -44.16 54.66 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.483 1.114 . . . . 0.0 110.31 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 54.6 t -70.69 -46.59 68.55 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.504 1.127 . . . . 0.0 109.305 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . 0.5 ' CB ' ' O ' ' A' ' 78' ' ' VAL . 0.2 OUTLIER -65.24 -33.02 75.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 110.268 -179.995 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 83' ' ' SER . . . . . 0.461 ' CB ' ' O ' ' A' ' 79' ' ' THR . 3.9 m -66.79 -50.43 62.69 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.111 . . . . 0.0 109.943 -179.95 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -57.8 -46.93 83.95 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.537 1.148 . . . . 0.0 110.248 -179.951 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.55 -39.7 92.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 0.0 109.291 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 33.7 t -62.28 -36.45 82.13 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.542 1.151 . . . . 0.0 108.292 -179.967 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 4.7 m-20 -65.38 -48.32 73.31 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.55 1.156 . . . . 0.0 109.328 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 1.1 m-20 -59.44 -44.86 92.85 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.476 1.11 . . . . 0.0 109.331 179.941 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -58.07 -45.17 87.55 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.528 1.142 . . . . 0.0 109.258 -179.949 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 8.7 t90 -60.49 -40.07 90.02 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 108.012 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -62.84 -41.15 99.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.455 1.097 . . . . 0.0 109.32 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 3.0 m-85 -65.11 -48.06 74.97 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.11 . . . . 0.0 111.005 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 93' ' ' LEU . . . . . 0.441 HD22 ' CB ' ' A' ' 24' ' ' ALA . 0.4 OUTLIER -59.13 -41.27 87.85 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.492 1.12 . . . . 0.0 109.289 -179.971 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -56.13 -22.25 27.32 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.485 1.115 . . . . 0.0 110.265 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 19.5 m -95.72 -16.3 22.06 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.476 1.11 . . . . 0.0 110.395 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 91.82 16.49 51.47 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.498 1.124 . . . . 0.0 111.04 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -99.22 79.46 2.33 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.522 0.777 . . . . 0.0 110.286 179.966 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -65.97 149.35 97.7 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.545 1.153 . . . . 0.0 109.279 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 99' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 -62.06 0.04 OUTLIER 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.452 1.764 . . . . 0.0 111.003 -179.967 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 64.52 84.05 0.16 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 1.099 . . . . 0.0 109.312 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 10.4 t0 -149.32 148.36 29.43 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.529 1.143 . . . . 0.0 109.265 -179.926 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 63.76 158.07 0.08 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 110.307 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -107.09 141.12 38.84 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.497 1.123 . . . . 0.0 109.972 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 71.9 p -83.99 177.5 8.25 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.46 1.1 . . . . 0.0 110.367 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 105' ' ' ASP . . . . . . . . . . . . . 28.2 t0 -145.96 139.09 25.93 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.121 . . . . 0.0 109.326 179.96 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 106' ' ' GLN . . . . . . . . . . . . . 2.0 tt0 -63.06 155.51 27.55 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.53 1.144 . . . . 0.0 110.296 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 8.0 tmm_? -87.71 120.37 28.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 110.268 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 5.1 t . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 110.026 179.96 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 13.7 mtt . . . . . 0 N--CA 1.454 -0.262 0 CA-C-O 120.504 0.192 . . . . 0.0 111.008 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 11.1 p -123.25 125.14 71.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.465 1.103 . . . . 0.0 109.284 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER 170.33 122.62 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.437 1.085 . . . . 0.0 109.331 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -172.34 -67.61 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.138 . . . . 0.0 109.3 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 97.97 -179.55 32.65 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.531 1.145 . . . . 0.0 110.979 179.958 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 8.2 mp -89.55 -38.65 13.83 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.5 0.764 . . . . 0.0 109.266 -179.974 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 3.6 m -65.64 -38.86 90.58 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.479 1.112 . . . . 0.0 110.015 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -64.3 -43.66 94.03 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.465 1.103 . . . . 0.0 110.318 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 49.2 t -62.46 -43.22 98.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.558 1.161 . . . . 0.0 109.326 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 10.0 m-20 -64.56 -38.93 92.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 0.0 109.278 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -63.54 -45.41 90.7 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 109.273 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -62.93 -40.52 97.87 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 109.306 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 14.5 t -60.97 -39.86 83.55 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.431 1.082 . . . . 0.0 109.301 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -65.47 -40.99 93.8 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.559 1.162 . . . . 0.0 109.291 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -73.92 -15.96 61.11 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 1.135 . . . . 0.0 109.309 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 2.6 ttpt -82.98 -32.63 26.9 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.502 1.126 . . . . 0.0 109.32 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 10.6 t-160 -130.4 69.59 82.12 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.473 1.108 . . . . 0.0 109.573 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.04 -55.29 0.08 OUTLIER 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.468 1.773 . . . . 0.0 110.98 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 141.25 -106.75 0.48 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.479 1.112 . . . . 0.0 110.967 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 15.7 tp -83.26 -13.32 55.49 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.472 0.748 . . . . 0.0 109.323 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -67.39 -47.71 61.81 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.479 1.112 . . . . 0.0 110.965 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . 0.406 ' OE1' ' CD2' ' A' ' 93' ' ' LEU . 17.0 pt-20 -64.51 -35.43 80.92 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.459 0.741 . . . . 0.0 110.359 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' TYR . . . . . 0.402 ' HE2' ' CD1' ' A' ' 90' ' ' TRP . 2.2 t80 -69.9 -41.95 74.04 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.512 1.132 . . . . 0.0 111.035 179.955 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -63.52 -47.25 82.42 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.518 1.137 . . . . 0.0 109.264 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -57.79 -49.05 77.92 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.544 1.152 . . . . 0.0 109.291 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 5.4 t -63.3 -28.96 70.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.54 1.15 . . . . 0.0 108.292 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -69.08 -43.81 73.82 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.57 1.169 . . . . 0.0 110.307 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 69.0 p -63.83 -44.16 94.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.449 1.093 . . . . 0.0 109.99 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 12.1 t60 -62.41 -48.98 77.3 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.554 1.159 . . . . 0.0 109.606 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -58.62 -41.39 85.8 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.473 1.108 . . . . 0.0 109.337 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 82.8 t80 -67.84 -35.03 77.86 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.53 1.144 . . . . 0.0 110.983 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 32' ' ' MET . . . . . . . . . . . . . 2.0 ttp -62.81 -52.96 61.14 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.543 1.152 . . . . 0.0 111.0 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -61.63 -49.01 78.31 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.525 1.14 . . . . 0.0 109.289 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -56.32 -42.96 89.67 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.519 1.137 . . . . 0.0 111.001 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 3.3 t -60.28 -46.09 95.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.479 0.752 . . . . 0.0 109.307 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 1.5 m-85 -56.07 -47.83 77.22 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 0.0 110.97 -179.974 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 37' ' ' THR . . . . . 0.406 ' O ' ' CG2' ' A' ' 40' ' ' THR . 10.4 m -63.49 -33.74 76.25 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.497 1.123 . . . . 0.0 110.398 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -67.82 -55.08 14.32 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.518 1.136 . . . . 0.0 110.982 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 7.5 p -55.01 -40.44 53.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.131 . . . . 0.0 109.282 -179.97 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 40' ' ' THR . . . . . 0.406 ' CG2' ' O ' ' A' ' 37' ' ' THR . 0.7 OUTLIER -49.95 -23.46 2.0 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.482 1.113 . . . . 0.0 110.363 -179.974 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -60.07 -14.9 34.06 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.513 1.133 . . . . 0.0 110.999 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 3.9 m 63.5 78.63 0.28 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.542 0.79 . . . . 0.0 110.417 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . 0.427 ' O ' ' N ' ' A' ' 46' ' ' PHE . . . -71.99 -19.92 78.62 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.533 1.145 . . . . 0.0 111.03 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 2.2 ttt -37.4 -48.95 0.97 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.473 0.749 . . . . 0.0 111.023 179.963 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -54.01 -51.01 65.32 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 109.31 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . 0.427 ' N ' ' O ' ' A' ' 43' ' ' GLY . 16.3 m-85 -64.33 -27.22 68.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.529 1.143 . . . . 0.0 111.035 179.936 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -65.47 -52.07 42.91 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.523 1.14 . . . . 0.0 110.99 -180.0 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -63.72 -49.06 74.57 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.527 0.781 . . . . 0.0 109.258 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 7.8 mt-30 -56.59 -41.08 76.36 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 0.0 110.305 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -68.14 -43.58 77.97 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.459 1.1 . . . . 0.0 110.995 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 1.1 t80 -56.41 -43.54 79.46 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 111.052 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 47.7 pt -74.16 -37.08 45.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.506 1.129 . . . . 0.0 109.302 179.957 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 6.4 mt-30 -70.27 -16.21 63.0 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.132 . . . . 0.0 110.346 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -73.39 -2.75 23.55 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.455 1.097 . . . . 0.0 110.314 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -83.1 5.8 21.28 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.502 1.126 . . . . 0.0 109.304 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 56' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -83.4 145.57 48.65 Favored Pre-proline 0 C--N 1.326 -0.444 0 O-C-N 124.501 1.125 . . . . 0.0 111.017 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 0.32 9.04 Favored 'Trans proline' 0 C--N 1.359 1.11 0 O-C-N 124.534 1.807 . . . . 0.0 111.013 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 58' ' ' TYR . . . . . . . . . . . . . 3.3 m-85 -88.08 162.1 41.71 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.455 1.097 . . . . 0.0 111.019 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 59' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.09 -58.76 0.05 OUTLIER 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.491 1.785 . . . . 0.0 110.993 -179.972 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 7.5 mp -91.5 142.54 27.54 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.531 1.144 . . . . 0.0 109.278 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 61' ' ' GLN . . . . . . . . . . . . . 21.0 mp0 -88.6 152.26 21.95 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.482 1.114 . . . . 0.0 110.276 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 62' ' ' TRP . . . . . 0.499 ' O ' ' CG2' ' A' ' 66' ' ' VAL . 0.0 OUTLIER -63.79 -41.02 98.01 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.5 1.125 . . . . 0.0 108.011 -179.993 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 9.5 t -65.89 -44.95 83.76 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.434 1.084 . . . . 0.0 109.999 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 9.6 tt -68.93 -41.08 78.59 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.537 1.148 . . . . 0.0 109.262 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 2.0 tp -62.8 -35.75 80.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.46 1.1 . . . . 0.0 109.279 -179.974 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 66' ' ' VAL . . . . . 0.499 ' CG2' ' O ' ' A' ' 62' ' ' TRP . 76.8 t -72.38 -37.26 57.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.552 1.158 . . . . 0.0 109.334 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -70.97 -29.65 65.7 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.479 1.112 . . . . 0.0 109.325 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 10.5 t -77.37 -49.92 21.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 109.279 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 77.2 t -61.05 -50.29 81.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.524 1.14 . . . . 0.0 109.304 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . 0.49 ' O ' ' CG2' ' A' ' 74' ' ' VAL . . . -69.61 -31.16 69.12 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 109.291 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 71' ' ' GLY . . . . . 0.485 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -67.59 -36.99 89.07 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.458 1.099 . . . . 0.0 110.948 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 13.2 t -72.93 -53.5 11.14 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 0.754 . . . . 0.0 109.98 -179.942 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 63.2 t -57.85 -52.08 62.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.475 1.11 . . . . 0.0 109.285 -179.966 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 74' ' ' VAL . . . . . 0.49 ' CG2' ' O ' ' A' ' 70' ' ' ALA . 89.1 t -61.1 -38.03 78.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.51 1.131 . . . . 0.0 109.317 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 75' ' ' SER . . . . . 0.485 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 8.7 t -63.18 -37.84 88.8 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.144 . . . . 0.0 109.991 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 1.2 m-85 -65.8 -49.5 68.05 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.489 1.118 . . . . 0.0 111.017 179.944 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -62.92 -49.38 72.9 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.445 1.091 . . . . 0.0 110.984 -179.985 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 78' ' ' VAL . . . . . 0.425 ' CG2' ' HA ' ' A' ' 75' ' ' SER . 19.3 m -65.24 -26.6 40.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.502 0.766 . . . . 0.0 109.274 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 79' ' ' THR . . . . . 0.487 ' O ' ' CB ' ' A' ' 83' ' ' SER . 1.7 m -74.37 -36.07 63.55 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.482 1.114 . . . . 0.0 110.399 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 1.6 mmp_? -70.02 -44.44 69.29 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.48 1.112 . . . . 0.0 110.299 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . 0.401 ' CG2' ' N ' ' A' ' 82' ' ' GLU . 5.0 m -72.25 -46.78 56.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.523 1.139 . . . . 0.0 109.248 -179.934 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . 0.422 ' CB ' ' O ' ' A' ' 78' ' ' VAL . 3.8 tt0 -65.19 -27.36 68.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.485 1.116 . . . . 0.0 110.354 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 83' ' ' SER . . . . . 0.487 ' CB ' ' O ' ' A' ' 79' ' ' THR . 4.0 m -72.47 -53.3 12.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 0.0 110.03 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 5.0 mt-10 -56.04 -42.99 77.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.473 1.108 . . . . 0.0 110.279 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.11 -31.41 62.78 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.491 1.12 . . . . 0.0 109.262 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 86' ' ' CYS . . . . . 0.401 ' SG ' ' O ' ' A' ' 82' ' ' GLU . 1.3 m -62.48 -47.56 83.44 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.535 1.147 . . . . 0.0 108.282 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 2.4 m120 -65.25 -46.9 78.69 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 109.291 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 2.2 t-20 -55.08 -38.97 68.77 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.478 1.111 . . . . 0.0 109.255 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -66.29 -44.92 82.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 109.312 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 90' ' ' TRP . . . . . 0.402 ' CD1' ' HE2' ' A' ' 23' ' ' TYR . 51.5 t90 -57.1 -43.15 81.96 Favored 'General case' 0 C--N 1.324 -0.506 0 N-CA-C 107.96 -1.126 . . . . 0.0 107.96 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -62.3 -44.66 96.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.137 . . . . 0.0 109.346 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 92' ' ' PHE . . . . . 0.424 ' O ' ' CG2' ' A' ' 95' ' ' THR . 2.9 m-85 -59.73 -43.38 94.21 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 110.974 179.966 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 93' ' ' LEU . . . . . 0.406 ' CD2' ' OE1' ' A' ' 22' ' ' GLU . 0.4 OUTLIER -70.24 -26.99 64.1 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.521 1.138 . . . . 0.0 109.308 -179.976 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -65.35 -28.86 69.59 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.477 1.111 . . . . 0.0 110.312 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 95' ' ' THR . . . . . 0.424 ' CG2' ' O ' ' A' ' 92' ' ' PHE . 10.5 t -91.06 0.67 57.49 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 110.371 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 90.29 14.94 58.11 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.522 1.139 . . . . 0.0 111.046 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 9.2 tm0? -83.83 67.33 9.51 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.499 0.764 . . . . 0.0 110.282 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -75.96 149.35 82.64 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.553 1.158 . . . . 0.0 109.311 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 99' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.05 -176.5 2.92 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.545 1.813 . . . . 0.0 110.986 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 1.5 mttt -127.08 102.86 7.15 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.525 1.141 . . . . 0.0 109.279 -179.958 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -176.04 153.76 1.35 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 109.305 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 6.3 mtt-85 -176.37 109.41 0.09 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.541 1.151 . . . . 0.0 110.242 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -65.47 -66.14 0.58 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 110.004 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 18.0 p 42.34 79.94 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 0.0 110.378 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 105' ' ' ASP . . . . . . . . . . . . . 3.2 t0 -150.66 -54.47 0.15 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.462 1.101 . . . . 0.0 109.341 179.949 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 106' ' ' GLN . . . . . . . . . . . . . 3.2 tt0 -56.64 148.78 19.1 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 0.0 110.312 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -145.22 121.2 10.69 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.45 1.094 . . . . 0.0 110.283 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 2.9 m . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.129 . . . . 0.0 110.027 179.974 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 CA-C-O 120.491 0.186 . . . . 0.0 111.009 . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 34.5 m -108.78 141.95 22.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 109.321 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER 66.38 130.32 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.112 . . . . 0.0 109.3 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 7.6 mp 51.21 96.54 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.525 1.141 . . . . 0.0 109.331 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 143.31 -108.73 0.52 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.468 1.105 . . . . 0.0 111.016 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -53.17 -34.81 58.49 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.532 0.783 . . . . 0.0 109.333 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 82.6 p -66.24 -49.93 65.51 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.474 1.109 . . . . 0.0 109.979 -179.96 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -57.02 -43.83 82.23 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 0.0 110.302 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 54.0 t -66.19 -37.09 78.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.465 1.103 . . . . 0.0 109.329 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 3.4 m-20 -66.74 -31.5 72.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 1.123 . . . . 0.0 109.297 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 9.0 t0 -74.09 -42.81 59.53 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.442 1.089 . . . . 0.0 109.333 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -60.11 -50.3 74.24 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.128 . . . . 0.0 109.357 179.956 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 28.5 m -66.57 -40.66 86.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.51 1.131 . . . . 0.0 109.254 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -54.21 -41.99 69.26 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.122 . . . . 0.0 109.269 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -62.42 -28.05 69.52 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.129 . . . . 0.0 109.309 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -86.43 -36.76 18.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.113 . . . . 0.0 109.292 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -116.66 93.61 41.27 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 109.581 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.94 167.4 27.14 Favored 'Trans proline' 0 C--N 1.361 1.194 0 O-C-N 124.505 1.792 . . . . 0.0 111.036 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 144.84 -77.0 0.28 Allowed Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.46 1.1 . . . . 0.0 111.009 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . 0.463 ' HB3' ' CG ' ' A' ' 94' ' ' GLU . 4.1 mm? -84.55 -48.36 9.63 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 0.757 . . . . 0.0 109.35 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' GLY . . . . . 0.41 ' HA2' ' NE1' ' A' ' 90' ' ' TRP . . . -57.07 -48.28 80.83 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.506 1.129 . . . . 0.0 111.007 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 1.2 mm-40 -59.58 -49.01 79.43 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.482 0.754 . . . . 0.0 110.3 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 1.6 m-85 -55.94 -47.15 78.09 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.488 1.118 . . . . 0.0 110.974 -179.958 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -61.17 -50.55 72.7 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.538 1.149 . . . . 0.0 109.288 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . 0.404 ' O ' ' CB ' ' A' ' 29' ' ' HIS . . . -55.79 -38.38 69.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.107 . . . . 0.0 109.312 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 1.7 t -70.38 -29.15 65.73 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.496 1.122 . . . . 0.0 108.264 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -70.59 -60.11 2.45 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.135 . . . . 0.0 110.262 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 20.2 t -61.47 -32.93 72.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 110.0 -179.951 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . 0.404 ' CB ' ' O ' ' A' ' 25' ' ' ALA . 5.5 t-80 -64.73 -46.79 80.75 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 109.628 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -59.01 -52.02 67.54 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.445 1.091 . . . . 0.0 109.298 179.963 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 21.0 t80 -54.97 -53.32 57.16 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.491 1.12 . . . . 0.0 111.008 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 32' ' ' MET . . . . . . . . . . . . . 3.7 ttp -59.01 -38.1 78.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.132 . . . . 0.0 110.987 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -57.7 -49.24 77.17 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.104 . . . . 0.0 109.324 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -60.12 -47.74 89.54 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.473 1.108 . . . . 0.0 111.014 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 79.4 t -60.05 -33.11 51.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.48 0.753 . . . . 0.0 109.305 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -66.54 -47.97 71.18 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 0.0 110.992 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 5.1 m -60.89 -38.74 86.71 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 110.375 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 7.2 t80 -69.06 -51.77 35.47 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 110.995 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 69.7 t -58.88 -29.89 41.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.481 1.113 . . . . 0.0 109.263 -179.948 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 24.0 m -80.0 4.32 17.36 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.506 1.129 . . . . 0.0 110.374 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -87.64 13.01 61.65 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.473 1.108 . . . . 0.0 110.996 -179.964 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 7.5 t -118.64 55.75 0.91 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 0.772 . . . . 0.0 110.428 179.979 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -72.14 -31.02 64.41 Favored Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.495 1.122 . . . . 0.0 111.03 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 44' ' ' MET . . . . . 0.418 ' HG3' ' N ' ' A' ' 45' ' ' ALA . 2.4 ptt? -45.2 -32.76 2.0 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.549 0.794 . . . . 0.0 111.0 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . 0.418 ' N ' ' HG3' ' A' ' 44' ' ' MET . . . -66.96 -46.78 73.64 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.476 1.11 . . . . 0.0 109.253 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . 0.413 ' O ' ' CG ' ' A' ' 49' ' ' GLN . 9.9 t80 -59.93 -41.56 92.04 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.127 . . . . 0.0 111.011 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -66.86 -40.66 93.67 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.503 1.127 . . . . 0.0 111.019 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 1.8 tt -58.86 -49.31 78.23 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.541 0.789 . . . . 0.0 109.306 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 49' ' ' GLN . . . . . 0.444 ' O ' ' CB ' ' A' ' 53' ' ' GLN . 11.0 pt20 -66.65 -31.72 72.58 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.492 1.12 . . . . 0.0 110.291 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 6.4 ttt -67.42 -42.4 83.28 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 0.0 110.964 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 42.7 t80 -67.78 -48.97 64.84 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 110.981 -179.953 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 3.0 tt -66.75 -32.23 57.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.533 1.146 . . . . 0.0 109.303 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 53' ' ' GLN . . . . . 0.444 ' CB ' ' O ' ' A' ' 49' ' ' GLN . 1.1 tt0 -70.62 -34.6 72.28 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.535 1.147 . . . . 0.0 110.312 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 8.8 ttt180 -59.34 -15.07 14.04 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.456 1.097 . . . . 0.0 110.293 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -87.76 -12.2 45.84 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.114 . . . . 0.0 109.279 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 56' ' ' PHE . . . . . . . . . . . . . 5.5 m-85 -98.71 145.18 29.48 Favored Pre-proline 0 C--N 1.324 -0.52 0 O-C-N 124.516 1.135 . . . . 0.0 110.98 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 -3.08 13.4 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.533 1.807 . . . . 0.0 111.036 179.937 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 58' ' ' TYR . . . . . . . . . . . . . 5.4 m-85 -94.32 150.61 38.53 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.539 1.149 . . . . 0.0 111.029 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 59' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 -32.11 5.67 Favored 'Trans proline' 0 C--N 1.359 1.102 0 O-C-N 124.511 1.795 . . . . 0.0 111.026 179.959 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -112.03 143.27 43.3 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.452 1.095 . . . . 0.0 109.304 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 61' ' ' GLN . . . . . 0.449 ' O ' ' N ' ' A' ' 65' ' ' LEU . 16.2 tp60 -87.96 157.35 18.96 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.524 1.14 . . . . 0.0 110.334 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 62' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -66.79 -34.15 77.18 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 108.015 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 81.1 p -70.77 -46.48 62.83 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.14 . . . . 0.0 110.007 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 64' ' ' LEU . . . . . 0.409 HD23 ' NE2' ' A' ' 49' ' ' GLN . 65.0 tp -73.32 -29.85 62.96 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.522 1.139 . . . . 0.0 109.313 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 65' ' ' LEU . . . . . 0.449 ' N ' ' O ' ' A' ' 61' ' ' GLN . 58.4 tp -68.46 -43.81 76.23 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 109.326 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 66' ' ' VAL . . . . . 0.505 ' O ' ' CB ' ' A' ' 70' ' ' ALA . 7.0 p -72.22 -33.22 45.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.484 1.115 . . . . 0.0 109.281 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.22 -29.82 63.06 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.538 1.149 . . . . 0.0 109.273 -179.946 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 6.3 t -77.92 -52.75 15.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.454 1.096 . . . . 0.0 109.296 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 76.7 t -62.86 -50.49 79.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.434 1.084 . . . . 0.0 109.237 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . 0.505 ' CB ' ' O ' ' A' ' 66' ' ' VAL . . . -68.03 -33.55 74.8 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.539 1.149 . . . . 0.0 109.369 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 71' ' ' GLY . . . . . 0.485 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -67.63 -36.05 87.17 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.52 1.138 . . . . 0.0 111.025 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -70.86 -52.87 17.62 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.472 0.748 . . . . 0.0 110.003 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 72.9 t -59.98 -52.08 65.32 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.482 1.114 . . . . 0.0 109.281 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 74' ' ' VAL . . . . . . . . . . . . . 68.0 t -61.31 -31.88 51.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.479 1.112 . . . . 0.0 109.269 -179.961 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 75' ' ' SER . . . . . 0.489 ' O ' ' CB ' ' A' ' 79' ' ' THR . 2.6 m -66.14 -42.1 89.55 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 110.004 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 1.8 t80 -64.72 -51.15 63.91 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.529 1.143 . . . . 0.0 110.976 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -62.04 -48.97 79.71 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.489 1.118 . . . . 0.0 111.019 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 78' ' ' VAL . . . . . 0.431 ' HA ' ' CG1' ' A' ' 81' ' ' VAL . 1.1 p -65.64 -25.24 36.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.545 0.791 . . . . 0.0 109.305 179.955 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 79' ' ' THR . . . . . 0.489 ' CB ' ' O ' ' A' ' 75' ' ' SER . 1.4 m -74.85 -36.28 62.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 110.38 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 6.5 mtt180 -71.12 -44.22 66.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.55 1.156 . . . . 0.0 110.312 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . 0.431 ' CG1' ' HA ' ' A' ' 78' ' ' VAL . 14.8 p -69.64 -37.96 75.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.114 . . . . 0.0 109.336 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . 0.503 ' O ' ' CB ' ' A' ' 86' ' ' CYS . 76.3 mt-10 -70.62 -30.79 67.54 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.478 1.111 . . . . 0.0 110.31 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 17.4 t -71.4 -45.54 62.53 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.46 1.1 . . . . 0.0 109.967 179.978 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 2.1 tm-20 -62.48 -49.97 73.27 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.463 1.102 . . . . 0.0 110.283 -179.963 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 2.5 tptp -67.27 -35.64 79.93 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 109.291 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 86' ' ' CYS . . . . . 0.503 ' CB ' ' O ' ' A' ' 82' ' ' GLU . 10.8 t -63.82 -41.56 97.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.456 1.098 . . . . 0.0 108.306 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 1.9 m-20 -63.23 -48.41 78.35 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 109.272 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 1.6 t-20 -59.39 -42.21 91.19 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 0.0 109.279 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -60.24 -43.1 96.38 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.519 1.137 . . . . 0.0 109.322 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 90' ' ' TRP . . . . . 0.41 ' NE1' ' HA2' ' A' ' 21' ' ' GLY . 2.6 t90 -59.1 -41.99 89.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 0.0 108.014 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -59.19 -45.87 89.91 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 0.0 109.32 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 4.8 m-85 -61.37 -50.97 70.75 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 1.142 . . . . 0.0 111.023 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -55.53 -44.94 77.17 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.535 1.147 . . . . 0.0 109.239 -179.962 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 94' ' ' GLU . . . . . 0.463 ' CG ' ' HB3' ' A' ' 20' ' ' LEU . 1.0 OUTLIER -55.74 -21.95 21.45 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.144 . . . . 0.0 110.274 -179.952 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 5.0 m -96.46 -18.51 19.82 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.555 1.16 . . . . 0.0 110.387 -179.961 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 103.49 17.71 16.62 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.507 1.129 . . . . 0.0 111.017 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 2.4 mm-40 -102.21 71.35 1.24 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 0.759 . . . . 0.0 110.303 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -78.58 149.36 74.76 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.451 1.094 . . . . 0.0 109.307 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 99' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 -57.19 0.06 OUTLIER 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.49 1.784 . . . . 0.0 110.976 -179.964 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 4.6 tttp -169.68 -75.35 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.287 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 12.1 t0 65.77 143.41 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.464 1.103 . . . . 0.0 109.285 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 176.98 117.12 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.442 1.089 . . . . 0.0 110.314 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 80.2 p -174.76 157.02 2.41 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.556 1.16 . . . . 0.0 109.962 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -146.37 102.12 3.56 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.479 1.112 . . . . 0.0 110.423 179.969 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 105' ' ' ASP . . . . . . . . . . . . . 13.9 t70 -173.03 168.11 4.88 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.502 1.126 . . . . 0.0 109.268 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 106' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -177.58 142.48 0.32 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.521 1.138 . . . . 0.0 110.3 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 2.9 ttp180 -143.39 132.75 23.34 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.467 1.105 . . . . 0.0 110.288 -179.966 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.554 1.159 . . . . 0.0 109.997 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 2.1 ptp . . . . . 0 N--CA 1.452 -0.331 0 CA-C-O 120.514 0.197 . . . . 0.0 110.991 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 35.7 t -132.81 124.99 51.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.48 1.113 . . . . 0.0 109.315 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 3.3 t-20 61.93 118.5 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 0.0 109.351 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 77.8 122.42 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.552 1.158 . . . . 0.0 109.25 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -155.41 -158.07 8.57 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.466 1.104 . . . . 0.0 110.953 179.977 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -83.37 -36.47 24.31 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.478 0.752 . . . . 0.0 109.315 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 26.5 m -65.94 -49.58 67.43 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.473 1.108 . . . . 0.0 110.053 179.933 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -58.04 -40.04 79.9 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 110.32 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 6.2 t -62.84 -46.95 95.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.116 . . . . 0.0 109.279 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 50.4 m-20 -62.56 -36.76 83.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.312 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 25.9 t0 -63.9 -44.26 93.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 109.28 -179.946 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -59.25 -49.61 77.18 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.522 1.139 . . . . 0.0 109.243 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 86.5 t -56.98 -41.92 78.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.134 . . . . 0.0 109.301 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -62.0 -43.42 98.87 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.141 . . . . 0.0 109.284 179.963 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -67.25 -13.25 61.81 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 0.0 109.277 -179.929 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.98 -35.86 31.49 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.527 1.142 . . . . 0.0 109.315 179.947 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -132.15 71.31 79.94 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.118 . . . . 0.0 109.599 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 -37.98 1.78 Allowed 'Trans proline' 0 C--N 1.359 1.124 0 O-C-N 124.522 1.801 . . . . 0.0 111.007 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 166.51 135.54 1.87 Allowed Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.5 1.125 . . . . 0.0 111.001 179.987 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . 0.407 ' CD2' ' HA ' ' A' ' 94' ' ' GLU . 10.1 tp -50.8 -42.06 57.83 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.466 0.745 . . . . 0.0 109.326 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -66.73 -42.26 93.29 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.583 1.177 . . . . 0.0 110.963 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -65.3 -43.73 90.15 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 0.767 . . . . 0.0 110.299 179.975 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 75.5 t80 -60.16 -48.03 83.42 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.555 1.16 . . . . 0.0 110.986 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -60.07 -42.09 93.8 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.135 . . . . 0.0 109.327 179.961 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . 0.52 ' HB2' ' CG ' ' A' ' 90' ' ' TRP . . . -62.06 -41.33 98.03 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.48 1.112 . . . . 0.0 109.28 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 1.8 t -66.86 -29.07 68.88 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 108.304 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 2.9 tt0 -68.16 -55.45 12.3 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.41 1.069 . . . . 0.0 110.298 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -58.61 -37.07 75.08 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.13 . . . . 0.0 110.006 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -65.75 -43.62 88.4 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.502 1.126 . . . . 0.0 109.591 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -56.97 -50.23 73.31 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 109.284 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 4.6 t80 -58.86 -47.86 83.42 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.55 1.156 . . . . 0.0 110.962 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 32' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -62.48 -27.29 69.03 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.508 1.13 . . . . 0.0 111.006 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 15.3 mttt -71.56 -48.97 45.04 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.422 1.076 . . . . 0.0 109.322 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -58.16 -51.36 58.91 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.497 1.123 . . . . 0.0 111.009 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 14.9 p -60.12 -42.65 90.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.533 0.784 . . . . 0.0 109.356 179.987 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 35.7 t80 -57.76 -44.66 86.28 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.479 1.112 . . . . 0.0 110.988 179.949 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 11.0 m -66.93 -33.88 76.54 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.477 1.111 . . . . 0.0 110.41 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 1.7 t80 -67.78 -51.62 46.82 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.532 1.145 . . . . 0.0 111.035 -180.0 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . 0.416 HG13 ' N ' ' A' ' 40' ' ' THR . 12.2 p -66.0 -29.84 48.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.498 1.123 . . . . 0.0 109.291 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 40' ' ' THR . . . . . 0.416 ' N ' HG13 ' A' ' 39' ' ' VAL . 0.6 OUTLIER -51.44 -21.05 2.09 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 0.0 110.406 -179.962 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -84.78 12.83 55.9 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.462 1.101 . . . . 0.0 110.997 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 42' ' ' THR . . . . . 0.409 ' N ' ' O ' ' A' ' 39' ' ' VAL . 27.9 m -80.44 73.03 7.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.438 0.728 . . . . 0.0 110.383 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -72.02 -20.37 78.9 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.548 1.155 . . . . 0.0 111.031 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -47.55 -34.91 8.24 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.52 0.777 . . . . 0.0 110.998 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -59.62 -50.27 74.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.458 1.099 . . . . 0.0 109.331 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 2.5 m-85 -60.58 -47.97 83.86 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 110.987 179.959 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -50.14 -52.19 27.92 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.549 1.156 . . . . 0.0 111.057 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 1.1 mm? -61.46 -39.96 92.76 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.482 0.754 . . . . 0.0 109.332 179.941 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -59.43 -31.99 69.79 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.451 1.094 . . . . 0.0 110.317 180.0 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -76.38 -44.67 35.28 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.551 1.157 . . . . 0.0 110.973 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 36.0 t80 -65.17 -36.41 84.12 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.523 1.139 . . . . 0.0 110.992 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 18.7 tt -74.07 -48.19 38.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.121 . . . . 0.0 109.277 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -67.93 -18.47 64.77 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.516 1.135 . . . . 0.0 110.268 -179.936 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 9.1 ttt180 -60.42 -18.61 52.07 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.521 1.138 . . . . 0.0 110.279 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -105.12 -12.71 16.0 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.477 1.11 . . . . 0.0 109.284 -179.972 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 56' ' ' PHE . . . . . 0.563 ' CD2' ' HD2' ' A' ' 57' ' ' PRO . 0.2 OUTLIER -100.36 145.55 30.47 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.5 1.125 . . . . 0.0 110.984 -179.989 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 57' ' ' PRO . . . . . 0.563 ' HD2' ' CD2' ' A' ' 56' ' ' PHE . 18.4 Cg_endo -75.01 -1.9 11.84 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.494 1.787 . . . . 0.0 111.011 179.963 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 58' ' ' TYR . . . . . . . . . . . . . 45.5 m-85 -113.74 162.36 23.02 Favored Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.47 1.106 . . . . 0.0 110.988 -179.956 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 59' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 -41.72 0.62 Allowed 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.518 1.799 . . . . 0.0 111.034 179.943 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 2.7 mt -114.04 143.12 45.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.123 . . . . 0.0 109.335 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 61' ' ' GLN . . . . . 0.438 ' CD ' ' N ' ' A' ' 61' ' ' GLN . 3.0 mp0 -88.94 150.15 22.97 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 1.126 . . . . 0.0 110.307 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 62' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -52.59 -27.31 16.34 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.139 . . . . 0.0 108.015 -179.981 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -69.81 -52.14 27.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.107 . . . . 0.0 109.974 -179.952 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 3.8 mm? -71.49 -29.74 65.16 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.135 . . . . 0.0 109.333 179.963 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.51 -43.51 80.68 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.433 1.083 . . . . 0.0 109.292 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 66' ' ' VAL . . . . . 0.501 ' O ' ' CB ' ' A' ' 70' ' ' ALA . 9.8 p -72.46 -32.55 42.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.544 1.153 . . . . 0.0 109.302 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . 0.421 ' N ' HG12 ' A' ' 66' ' ' VAL . . . -73.1 -30.38 63.61 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.43 1.081 . . . . 0.0 109.294 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 13.7 t -78.25 -53.11 14.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 109.276 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 35.0 t -62.15 -50.44 80.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 0.0 109.317 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . 0.501 ' CB ' ' O ' ' A' ' 66' ' ' VAL . . . -69.65 -31.42 69.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.114 . . . . 0.0 109.312 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . -64.29 -47.33 85.82 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.504 1.127 . . . . 0.0 110.997 179.968 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -66.16 -53.2 40.48 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.519 0.776 . . . . 0.0 109.976 -179.937 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 30.4 t -55.49 -44.02 74.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.447 1.092 . . . . 0.0 109.299 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 74' ' ' VAL . . . . . 0.495 ' CG2' ' O ' ' A' ' 70' ' ' ALA . 31.8 t -65.52 -32.53 58.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.491 1.119 . . . . 0.0 109.31 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 75' ' ' SER . . . . . 0.489 ' O ' ' CB ' ' A' ' 79' ' ' THR . 0.4 OUTLIER -65.89 -41.98 90.85 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.526 1.141 . . . . 0.0 109.996 179.986 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 1.4 t80 -65.31 -51.0 63.51 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.121 . . . . 0.0 111.015 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -62.4 -48.25 83.58 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.537 1.148 . . . . 0.0 111.006 179.974 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 78' ' ' VAL . . . . . 0.507 ' O ' ' CB ' ' A' ' 82' ' ' GLU . 35.4 t -66.05 -25.69 36.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.484 0.755 . . . . 0.0 109.333 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 79' ' ' THR . . . . . 0.489 ' CB ' ' O ' ' A' ' 75' ' ' SER . 1.5 m -74.92 -36.05 62.17 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.134 . . . . 0.0 110.373 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 2.6 mtt85 -70.61 -44.47 67.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.446 1.091 . . . . 0.0 110.321 -179.978 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 9.2 m -73.34 -44.57 54.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.454 1.096 . . . . 0.0 109.329 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . 0.507 ' CB ' ' O ' ' A' ' 78' ' ' VAL . 0.4 OUTLIER -65.95 -30.56 71.15 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.107 . . . . 0.0 110.254 -179.971 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 83' ' ' SER . . . . . 0.483 ' CB ' ' O ' ' A' ' 79' ' ' THR . 7.3 m -72.26 -47.66 48.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.553 1.158 . . . . 0.0 109.998 -179.954 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -58.15 -44.86 88.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.133 . . . . 0.0 110.278 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 4.9 mttp -73.25 -36.85 66.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 0.0 109.302 -179.945 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 86' ' ' CYS . . . . . 0.548 ' O ' ' CD1' ' A' ' 90' ' ' TRP . 1.7 m -59.13 -42.38 90.49 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.484 1.115 . . . . 0.0 108.271 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 87' ' ' ASN . . . . . 0.504 ' HA ' ' CE3' ' A' ' 90' ' ' TRP . 4.8 t30 -67.68 -49.08 64.61 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.11 . . . . 0.0 109.345 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 1.8 t-20 -54.04 -39.29 66.06 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 109.307 179.954 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -65.68 -46.32 79.53 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.529 1.143 . . . . 0.0 109.329 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 90' ' ' TRP . . . . . 0.548 ' CD1' ' O ' ' A' ' 86' ' ' CYS . 22.9 m0 -57.02 -42.98 81.38 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.484 1.115 . . . . 0.0 108.018 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -58.34 -48.01 81.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.484 1.115 . . . . 0.0 109.337 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 8.5 m-85 -58.34 -47.61 83.2 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.139 . . . . 0.0 110.983 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -56.08 -39.68 72.47 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.436 1.085 . . . . 0.0 109.299 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 94' ' ' GLU . . . . . 0.407 ' HA ' ' CD2' ' A' ' 20' ' ' LEU . 2.9 tt0 -58.69 -33.21 69.9 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 110.339 179.971 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 14.6 m -90.46 -19.27 24.07 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.477 1.111 . . . . 0.0 110.455 179.948 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 86.82 15.3 63.46 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.483 1.114 . . . . 0.0 110.981 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -109.96 74.74 0.9 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 0.772 . . . . 0.0 110.304 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -59.92 149.31 73.91 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.545 1.153 . . . . 0.0 109.308 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 99' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.91 -165.84 0.31 Allowed 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.476 1.777 . . . . 0.0 111.063 179.952 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 2.2 tttp -130.79 59.28 1.67 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.523 1.139 . . . . 0.0 109.282 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 26.1 m-20 -99.34 175.32 5.91 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.432 1.083 . . . . 0.0 109.289 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -114.59 171.88 7.36 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.495 1.122 . . . . 0.0 110.267 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 11.1 p -140.42 152.33 45.62 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.491 1.119 . . . . 0.0 109.963 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 29.4 m -111.17 151.58 28.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.45 1.094 . . . . 0.0 110.412 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 105' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -92.54 162.44 14.2 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.477 1.111 . . . . 0.0 109.317 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 106' ' ' GLN . . . . . . . . . . . . . 8.0 tt0 -173.81 120.34 0.3 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.54 1.15 . . . . 0.0 110.304 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -85.97 -59.75 2.21 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.515 1.134 . . . . 0.0 110.306 179.953 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.5 0 O-C-N 124.524 1.14 . . . . 0.0 110.049 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 14.8 mmm . . . . . 0 N--CA 1.452 -0.342 0 CA-C-O 120.494 0.188 . . . . 0.0 111.026 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 34.2 m -112.13 144.56 19.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.504 1.128 . . . . 0.0 109.311 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 1.2 m-20 -126.66 101.41 6.63 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.482 1.114 . . . . 0.0 109.328 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -157.59 116.13 3.19 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.482 1.114 . . . . 0.0 109.324 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -89.41 57.51 3.87 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.532 1.145 . . . . 0.0 111.025 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -86.9 -44.79 11.39 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.52 0.776 . . . . 0.0 109.287 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -63.22 -45.36 91.98 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.522 1.139 . . . . 0.0 110.042 179.956 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 4.6 mtt-85 -58.11 -41.83 84.39 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 0.0 110.305 179.974 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 54.1 t -66.5 -37.62 79.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 0.0 109.315 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -67.02 -31.53 72.13 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.467 1.104 . . . . 0.0 109.308 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 51.9 m-20 -76.28 -35.99 58.61 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 0.0 109.289 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -67.68 -50.92 55.22 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 0.0 109.257 -179.955 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 11.6 p -65.16 -36.08 76.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.115 . . . . 0.0 109.272 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -62.66 -40.19 96.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 109.3 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -70.59 -11.53 60.99 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.118 . . . . 0.0 109.301 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -81.75 -27.74 33.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 0.0 109.32 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -119.65 79.38 22.54 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 109.576 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 -172.14 1.18 Allowed 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.55 1.816 . . . . 0.0 111.017 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 154.77 94.21 0.1 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.527 1.142 . . . . 0.0 110.987 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -55.13 -25.18 30.15 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.491 0.759 . . . . 0.0 109.255 -179.968 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -63.87 -51.54 52.72 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.496 1.123 . . . . 0.0 110.999 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 1.9 tt0 -63.61 -33.82 76.45 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.539 0.787 . . . . 0.0 110.32 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' TYR . . . . . 0.567 ' CD1' ' HG ' ' A' ' 93' ' ' LEU . 0.4 OUTLIER -70.03 -43.59 70.98 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.467 1.104 . . . . 0.0 111.015 179.979 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -60.74 -47.54 85.82 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.544 1.152 . . . . 0.0 109.309 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.93 -47.57 84.56 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.435 1.085 . . . . 0.0 109.307 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -62.29 -29.01 70.12 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.498 1.124 . . . . 0.0 108.351 179.947 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 5.6 tt0 -71.68 -38.75 70.58 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.486 1.116 . . . . 0.0 110.258 -179.963 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 40.2 t -66.62 -42.84 86.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.11 . . . . 0.0 110.005 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 2.1 m170 -63.46 -49.01 75.32 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.517 1.136 . . . . 0.0 109.602 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -56.6 -52.12 66.06 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.506 1.129 . . . . 0.0 109.257 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 2.4 m-85 -56.39 -43.24 79.08 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.462 1.101 . . . . 0.0 110.962 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 32' ' ' MET . . . . . . . . . . . . . 13.3 ttt -57.92 -50.54 73.0 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.146 . . . . 0.0 111.008 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 30.6 tttt -55.0 -49.03 72.52 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.479 1.112 . . . . 0.0 109.273 -179.967 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -60.97 -38.67 95.88 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.501 1.125 . . . . 0.0 110.99 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . 0.474 ' O ' ' CG2' ' A' ' 39' ' ' VAL . 76.4 t -63.83 -37.68 80.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.538 0.787 . . . . 0.0 109.273 -179.968 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 12.5 t80 -65.91 -48.12 72.5 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.536 1.147 . . . . 0.0 111.042 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 17.6 m -60.0 -38.64 83.22 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.468 1.105 . . . . 0.0 110.414 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 3.7 m-85 -74.19 -37.18 64.0 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.112 . . . . 0.0 110.977 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . 0.474 ' CG2' ' O ' ' A' ' 35' ' ' VAL . 24.7 t -58.18 -49.44 81.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 109.303 -179.966 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 1.4 p -53.7 -97.3 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.541 1.151 . . . . 0.0 110.443 179.969 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . 59.58 13.73 25.15 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.455 1.097 . . . . 0.0 111.033 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 86.8 m 67.25 63.45 0.44 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.562 0.801 . . . . 0.0 110.377 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . 0.447 ' O ' ' N ' ' A' ' 46' ' ' PHE . . . -51.84 -20.15 5.82 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.493 1.121 . . . . 0.0 111.001 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 44' ' ' MET . . . . . 0.418 ' C ' ' O ' ' A' ' 43' ' ' GLY . 0.0 OUTLIER -36.64 -48.65 0.72 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.52 0.776 . . . . 0.0 110.978 -179.965 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -56.77 -50.68 71.57 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.475 1.11 . . . . 0.0 109.287 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . 0.447 ' N ' ' O ' ' A' ' 43' ' ' GLY . 12.0 m-85 -61.33 -32.07 71.94 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.482 1.114 . . . . 0.0 110.994 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -62.93 -53.91 37.21 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.478 1.111 . . . . 0.0 111.007 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -59.83 -49.03 79.29 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.461 0.742 . . . . 0.0 109.224 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -56.95 -40.6 76.72 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.532 1.145 . . . . 0.0 110.324 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 10.5 mtm -65.45 -43.86 89.08 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.533 1.146 . . . . 0.0 111.023 179.976 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 51' ' ' PHE . . . . . 0.404 ' CD1' ' C ' ' A' ' 51' ' ' PHE . 7.8 t80 -57.64 -46.88 83.59 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.111 . . . . 0.0 110.991 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -74.0 -28.01 23.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 0.0 109.32 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 63.5 mm-40 -76.97 -17.77 58.67 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 0.0 110.288 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 2.4 ttt85 -74.47 -1.9 23.26 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 0.0 110.289 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 10.7 tttt -82.86 -4.52 58.19 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.447 1.092 . . . . 0.0 109.313 179.972 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 56' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -84.27 145.54 45.89 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.111 . . . . 0.0 110.977 -179.964 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 0.57 8.74 Favored 'Trans proline' 0 C--N 1.359 1.116 0 O-C-N 124.514 1.797 . . . . 0.0 111.047 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 58' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -89.97 153.29 47.12 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 111.06 179.959 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 59' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.06 -53.52 0.1 OUTLIER 'Trans proline' 0 C--N 1.359 1.119 0 O-C-N 124.546 1.814 . . . . 0.0 111.002 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -80.05 143.15 34.27 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.494 1.121 . . . . 0.0 109.309 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 61' ' ' GLN . . . . . 0.484 ' O ' ' CB ' ' A' ' 65' ' ' LEU . 0.3 OUTLIER -90.15 157.53 17.7 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.542 1.152 . . . . 0.0 110.317 -179.995 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 62' ' ' TRP . . . . . . . . . . . . . 1.2 t90 -70.06 -37.5 75.54 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 1.137 . . . . 0.0 108.037 179.938 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -68.28 -45.38 73.22 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.524 1.14 . . . . 0.0 109.998 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 64' ' ' LEU . . . . . 0.469 ' O ' ' CG2' ' A' ' 68' ' ' VAL . 0.2 OUTLIER -74.05 -30.31 62.33 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 0.0 109.33 179.952 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 65' ' ' LEU . . . . . 0.484 ' CB ' ' O ' ' A' ' 61' ' ' GLN . 36.6 tp -70.16 -43.22 71.3 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.541 1.151 . . . . 0.0 109.348 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 66' ' ' VAL . . . . . 0.506 ' O ' ' CB ' ' A' ' 70' ' ' ALA . 0.3 OUTLIER -72.39 -32.38 42.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.124 . . . . 0.0 109.321 179.982 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . 0.414 ' N ' HG11 ' A' ' 66' ' ' VAL . . . -73.1 -30.02 63.35 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 0.0 109.281 -179.968 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 68' ' ' VAL . . . . . 0.469 ' CG2' ' O ' ' A' ' 64' ' ' LEU . 42.7 t -78.47 -53.09 14.52 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.489 1.118 . . . . 0.0 109.268 -179.966 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 95.0 t -62.17 -50.37 80.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.506 1.129 . . . . 0.0 109.306 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . 0.506 ' CB ' ' O ' ' A' ' 66' ' ' VAL . . . -68.96 -33.84 74.36 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.127 . . . . 0.0 109.259 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 71' ' ' GLY . . . . . 0.503 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -65.86 -37.13 93.03 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.502 1.126 . . . . 0.0 111.022 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -71.64 -53.23 14.29 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.481 0.754 . . . . 0.0 110.015 -179.953 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 54.9 t -56.69 -51.89 60.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.536 1.147 . . . . 0.0 109.28 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 74' ' ' VAL . . . . . . . . . . . . . 42.7 t -64.7 -30.28 49.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.46 1.1 . . . . 0.0 109.314 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 75' ' ' SER . . . . . 0.503 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 2.0 t -66.03 -44.69 83.93 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.538 1.149 . . . . 0.0 109.988 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 3.3 m-85 -64.82 -51.63 61.1 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.517 1.136 . . . . 0.0 110.986 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -61.39 -49.17 80.15 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.468 1.105 . . . . 0.0 110.966 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 72.4 t -65.24 -28.1 43.72 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.464 0.744 . . . . 0.0 109.295 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 79' ' ' THR . . . . . 0.484 ' O ' ' CB ' ' A' ' 83' ' ' SER . 1.4 m -71.58 -36.0 70.74 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.546 1.154 . . . . 0.0 110.375 -179.963 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 48.1 mtt-85 -71.16 -44.25 65.89 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.49 1.119 . . . . 0.0 110.285 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 77.0 t -68.99 -49.5 62.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.522 1.139 . . . . 0.0 109.343 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 4.4 mt-10 -63.55 -35.87 81.9 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.117 . . . . 0.0 110.287 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 83' ' ' SER . . . . . 0.484 ' CB ' ' O ' ' A' ' 79' ' ' THR . 4.0 m -61.99 -52.8 62.54 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.119 . . . . 0.0 109.995 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -56.86 -42.52 79.89 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 0.0 110.283 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 1.8 tttp -67.79 -33.41 74.76 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.123 . . . . 0.0 109.335 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -67.45 -42.81 82.47 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 0.0 108.339 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 1.6 t-20 -61.07 -48.65 80.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.117 . . . . 0.0 109.241 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 1.8 m120 -62.41 -38.0 87.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 0.0 109.281 -179.958 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 7.1 tp -61.3 -44.09 97.78 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.546 1.154 . . . . 0.0 109.323 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 4.2 t90 -60.94 -43.28 98.88 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.525 1.141 . . . . 0.0 107.999 179.972 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 16.8 mt -59.7 -36.39 76.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 109.284 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 2.7 m-85 -75.17 -32.79 61.37 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 111.047 179.949 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 93' ' ' LEU . . . . . 0.567 ' HG ' ' CD1' ' A' ' 23' ' ' TYR . 3.0 mm? -63.33 -46.12 88.1 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.478 1.111 . . . . 0.0 109.269 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -62.1 -20.24 63.82 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.467 1.104 . . . . 0.0 110.286 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 3.6 m -90.0 0.04 57.32 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.481 1.113 . . . . 0.0 110.389 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 81.57 8.17 87.28 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.527 1.142 . . . . 0.0 110.984 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -88.03 94.64 9.86 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.455 0.738 . . . . 0.0 110.26 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 1.9 pp -76.4 149.37 81.49 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.118 . . . . 0.0 109.301 179.957 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 99' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 -68.87 0.02 OUTLIER 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.512 1.796 . . . . 0.0 111.007 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -165.11 147.38 7.96 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.546 1.154 . . . . 0.0 109.313 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 14.5 p-10 -134.66 111.97 10.43 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.533 1.145 . . . . 0.0 109.316 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 172.32 168.87 0.11 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 110.26 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 41.3 m 63.4 125.71 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 1.124 . . . . 0.0 109.978 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 5.4 t -172.99 128.02 0.47 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.124 . . . . 0.0 110.409 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 105' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -145.28 165.68 27.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.568 1.167 . . . . 0.0 109.288 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 106' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -111.35 171.53 7.42 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 110.319 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 3.4 tmt_? -102.43 -55.97 2.35 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 0.0 110.314 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 25.8 t . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.452 1.095 . . . . 0.0 109.991 179.996 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.284 0 CA-C-O 120.511 0.196 . . . . 0.0 111.007 . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 57.2 t -126.59 136.7 60.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.479 1.112 . . . . 0.0 109.35 179.967 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 1.1 m-20 -95.27 165.09 12.56 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.498 1.124 . . . . 0.0 109.316 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -179.96 126.31 0.08 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.57 1.169 . . . . 0.0 109.262 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -89.46 77.2 1.71 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.49 1.119 . . . . 0.0 110.985 179.951 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -86.02 7.05 26.02 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.549 0.793 . . . . 0.0 109.293 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 46.8 t -64.45 -51.09 64.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.473 1.108 . . . . 0.0 110.031 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 2.8 mpt_? -58.07 -34.67 70.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 110.274 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 79.6 t -70.93 -41.77 77.1 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.45 1.094 . . . . 0.0 109.325 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -65.27 -37.4 87.09 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.469 1.105 . . . . 0.0 109.311 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -64.76 -52.27 57.86 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 0.0 109.338 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -52.65 -45.86 66.91 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.497 1.123 . . . . 0.0 109.277 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 61.7 t -65.57 -37.08 79.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.114 . . . . 0.0 109.316 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -63.17 -30.22 71.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.51 1.132 . . . . 0.0 109.279 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -69.81 -26.9 64.47 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 109.28 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -85.16 -17.69 36.42 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 109.32 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 3.2 m80 -102.46 139.47 20.25 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 0.0 109.628 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 124.6 8.73 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.498 1.789 . . . . 0.0 111.023 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 111.5 40.95 1.18 Allowed Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.548 1.155 . . . . 0.0 110.949 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 6.6 tt -65.33 -54.26 31.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 0.775 . . . . 0.0 109.304 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -55.58 -35.9 63.17 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.497 1.123 . . . . 0.0 111.016 -180.0 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 1.8 tm-20 -65.66 -48.46 72.07 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.569 0.806 . . . . 0.0 110.277 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 3.3 m-85 -61.23 -47.67 85.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 0.0 111.022 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -60.28 -47.63 85.2 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.115 . . . . 0.0 109.267 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.5 -39.77 88.93 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.497 1.123 . . . . 0.0 109.315 -179.968 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -66.44 -29.1 69.17 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.473 1.108 . . . . 0.0 108.266 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -70.68 -60.04 2.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 110.343 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 11.0 t -62.67 -23.12 66.95 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.48 1.113 . . . . 0.0 110.018 179.951 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 78.6 t60 -72.49 -48.75 38.18 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.468 1.105 . . . . 0.0 109.593 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -60.17 -51.99 67.21 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.526 1.141 . . . . 0.0 109.332 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 1.9 t80 -57.9 -46.2 85.3 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.561 1.163 . . . . 0.0 111.008 179.941 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 32' ' ' MET . . . . . 0.474 ' O ' ' CB ' ' A' ' 36' ' ' PHE . 4.9 ttp -65.24 -29.59 70.4 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.461 1.101 . . . . 0.0 111.016 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 2.1 ttpt -67.72 -48.42 66.56 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.482 1.114 . . . . 0.0 109.336 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -60.78 -51.64 57.37 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.509 1.131 . . . . 0.0 110.993 180.0 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 96.0 t -64.26 -31.43 53.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.431 0.724 . . . . 0.0 109.277 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 36' ' ' PHE . . . . . 0.704 ' CE1' ' CG ' ' A' ' 76' ' ' TYR . 3.4 t80 -67.15 -46.75 73.11 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 111.003 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -64.84 -38.57 91.43 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.456 1.098 . . . . 0.0 110.404 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 21.4 t80 -67.61 -54.31 20.81 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 0.0 111.0 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 54.9 t -61.03 -30.02 46.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.506 1.129 . . . . 0.0 109.311 179.943 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 3.6 m -70.65 -5.78 32.08 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.497 1.123 . . . . 0.0 110.429 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -85.76 12.96 58.12 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.535 1.147 . . . . 0.0 111.008 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 2.4 t -124.09 23.65 8.41 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 0.765 . . . . 0.0 110.413 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -71.42 -26.34 73.52 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.493 1.121 . . . . 0.0 111.036 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 2.8 ttp -49.62 -48.65 48.88 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.508 0.77 . . . . 0.0 110.998 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -51.35 -45.52 62.37 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.517 1.135 . . . . 0.0 109.277 -179.976 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 2.1 t80 -60.32 -46.9 88.25 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.54 1.15 . . . . 0.0 111.014 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -53.68 -48.99 59.62 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.505 1.128 . . . . 0.0 111.037 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 26.4 tp -59.41 -48.54 81.26 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.51 0.771 . . . . 0.0 109.31 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -56.92 -38.65 73.16 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.524 1.14 . . . . 0.0 110.292 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 77.7 mtp -63.58 -45.4 90.59 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 111.003 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 57.0 t80 -60.87 -43.12 98.86 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.449 1.093 . . . . 0.0 110.955 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 8.6 mt -69.02 -39.88 80.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.502 1.127 . . . . 0.0 109.248 -179.939 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 2.4 mt-30 -64.82 -32.55 74.3 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.523 1.139 . . . . 0.0 110.311 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.92 -9.4 44.86 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.516 1.135 . . . . 0.0 110.275 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 2.1 ttpt -105.03 -9.97 17.51 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.523 1.139 . . . . 0.0 109.28 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 56' ' ' PHE . . . . . 0.47 ' CD2' ' HD2' ' A' ' 57' ' ' PRO . 0.2 OUTLIER -95.76 145.31 29.32 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 110.969 -179.971 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 57' ' ' PRO . . . . . 0.47 ' HD2' ' CD2' ' A' ' 56' ' ' PHE . 18.3 Cg_endo -74.98 66.62 6.0 Favored 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.519 1.8 . . . . 0.0 110.974 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 58' ' ' TYR . . . . . 0.481 ' CD2' ' HD2' ' A' ' 59' ' ' PRO . 0.1 OUTLIER -88.33 160.63 44.99 Favored Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.508 1.13 . . . . 0.0 111.001 179.998 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 59' ' ' PRO . . . . . 0.481 ' HD2' ' CD2' ' A' ' 58' ' ' TYR . 18.1 Cg_endo -75.0 -28.55 9.08 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.548 1.815 . . . . 0.0 110.991 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 1.4 mp -82.17 139.15 34.49 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.556 1.16 . . . . 0.0 109.269 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 61' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -87.96 156.86 19.12 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.513 1.133 . . . . 0.0 110.326 179.941 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 62' ' ' TRP . . . . . 0.49 ' O ' ' CG2' ' A' ' 66' ' ' VAL . 3.7 p90 -50.02 -34.49 21.47 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.517 1.135 . . . . 0.0 107.978 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 3.3 m -64.61 -38.24 90.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 110.002 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -66.16 -49.96 65.59 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.534 1.146 . . . . 0.0 109.329 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 3.7 tp -61.07 -34.68 75.29 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.488 1.118 . . . . 0.0 109.273 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 66' ' ' VAL . . . . . 0.49 ' CG2' ' O ' ' A' ' 62' ' ' TRP . 74.1 t -72.05 -35.19 52.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.127 . . . . 0.0 109.324 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.53 -29.5 62.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.445 1.091 . . . . 0.0 109.345 179.936 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 14.5 t -73.28 -53.38 18.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 0.0 109.308 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 69' ' ' VAL . . . . . 0.402 ' CG1' ' N ' ' A' ' 70' ' ' ALA . 8.0 p -64.88 -50.09 76.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.501 1.125 . . . . 0.0 109.296 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . 0.478 ' CB ' ' O ' ' A' ' 66' ' ' VAL . . . -63.04 -34.15 76.95 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.487 1.117 . . . . 0.0 109.235 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 71' ' ' GLY . . . . . 0.497 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -69.24 -33.04 72.77 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.532 1.145 . . . . 0.0 110.993 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 7.8 t -70.55 -53.04 17.66 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.535 0.785 . . . . 0.0 110.005 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 99.6 t -61.14 -51.79 69.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.489 1.118 . . . . 0.0 109.254 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 74' ' ' VAL . . . . . . . . . . . . . 45.3 t -61.22 -33.32 55.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.513 1.133 . . . . 0.0 109.295 -179.969 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 75' ' ' SER . . . . . 0.497 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 1.6 m -60.55 -48.85 79.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 0.0 109.99 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 76' ' ' TYR . . . . . 0.704 ' CG ' ' CE1' ' A' ' 36' ' ' PHE . 9.2 m-85 -62.66 -48.25 80.16 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 0.0 111.024 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -57.41 -49.28 74.25 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.477 1.111 . . . . 0.0 111.0 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 78' ' ' VAL . . . . . 0.501 ' O ' ' CB ' ' A' ' 82' ' ' GLU . 3.2 p -68.36 -24.61 29.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.514 0.773 . . . . 0.0 109.294 179.95 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 79' ' ' THR . . . . . 0.494 ' O ' ' CB ' ' A' ' 83' ' ' SER . 0.9 OUTLIER -73.8 -34.88 64.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.566 1.166 . . . . 0.0 110.413 -179.973 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -74.85 -44.26 50.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.136 . . . . 0.0 110.278 -179.967 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . 0.448 ' CG1' ' HA ' ' A' ' 78' ' ' VAL . 9.6 p -71.69 -37.98 64.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.528 1.143 . . . . 0.0 109.29 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . 0.501 ' CB ' ' O ' ' A' ' 78' ' ' VAL . 15.2 tt0 -75.75 -27.46 58.1 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 110.274 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 83' ' ' SER . . . . . 0.494 ' CB ' ' O ' ' A' ' 79' ' ' THR . 6.2 t -73.2 -43.55 61.15 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.476 1.11 . . . . 0.0 110.0 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 7.6 tt0 -69.58 -44.58 70.52 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.509 1.131 . . . . 0.0 110.295 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 8.5 tttt -67.91 -46.06 72.62 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.477 1.111 . . . . 0.0 109.36 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 86' ' ' CYS . . . . . 0.5 ' CB ' ' O ' ' A' ' 82' ' ' GLU . 50.8 t -63.79 -34.62 78.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 108.286 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 5.2 m-20 -62.31 -49.06 77.13 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.517 1.136 . . . . 0.0 109.323 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 27.2 t30 -58.47 -44.76 89.44 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.542 1.151 . . . . 0.0 109.316 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -57.73 -46.5 84.35 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 109.355 179.965 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 6.3 t-105 -61.71 -40.62 95.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.516 1.135 . . . . 0.0 108.033 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 91' ' ' LEU . . . . . 0.412 ' O ' ' CG ' ' A' ' 94' ' ' GLU . 2.2 tt -59.76 -34.79 73.44 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.478 1.111 . . . . 0.0 109.31 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 4.0 m-85 -75.09 -42.78 56.01 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 111.017 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 4.2 tt -54.95 -45.97 74.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.532 1.145 . . . . 0.0 109.297 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 94' ' ' GLU . . . . . 0.412 ' CG ' ' O ' ' A' ' 91' ' ' LEU . 3.0 pt-20 -64.73 -14.96 60.72 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.535 1.147 . . . . 0.0 110.29 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 0.4 OUTLIER -88.98 -8.6 53.8 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.478 1.112 . . . . 0.0 110.384 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 91.8 21.28 34.24 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.482 1.114 . . . . 0.0 111.019 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -80.78 179.35 7.85 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.462 0.742 . . . . 0.0 110.267 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 98' ' ' LEU . . . . . 0.422 ' CD1' ' O ' ' A' ' 99' ' ' PRO . 2.8 pp -53.03 149.33 12.38 Favored Pre-proline 0 C--N 1.326 -0.451 0 O-C-N 124.467 1.105 . . . . 0.0 109.266 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 99' ' ' PRO . . . . . 0.422 ' O ' ' CD1' ' A' ' 98' ' ' LEU . 18.3 Cg_endo -75.0 -174.94 2.12 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.541 1.811 . . . . 0.0 110.99 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 100' ' ' LYS . . . . . 0.449 ' O ' ' CD ' ' A' ' 100' ' ' LYS . 0.0 OUTLIER -156.52 106.85 2.35 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 109.299 179.992 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 18.1 p-10 -116.73 175.47 5.56 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.142 . . . . 0.0 109.275 -179.961 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 3.4 mtt180 62.84 127.5 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.49 1.119 . . . . 0.0 110.294 -179.962 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 168.94 -71.26 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 110.022 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 5.0 m 42.57 84.9 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.492 1.12 . . . . 0.0 110.386 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 105' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 -112.32 115.37 28.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 109.303 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 106' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -51.79 152.67 2.81 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.516 1.135 . . . . 0.0 110.314 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -142.15 125.58 16.66 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.134 . . . . 0.0 110.33 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 15.6 t . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.492 1.12 . . . . 0.0 110.0 -179.974 . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.344 0 CA-C-O 120.552 0.215 . . . . 0.0 110.973 . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 7.5 p -139.14 134.12 40.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.128 . . . . 0.0 109.304 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 2.8 m-20 59.95 113.55 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.521 1.138 . . . . 0.0 109.334 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -175.62 -63.37 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 109.295 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -70.99 -42.95 58.65 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.555 1.16 . . . . 0.0 110.99 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -63.37 -40.34 96.99 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.545 0.791 . . . . 0.0 109.318 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -67.7 -44.92 76.57 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.492 1.12 . . . . 0.0 110.001 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 4.7 mmt180 -59.33 -41.07 88.27 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 110.277 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 24.8 t -70.58 -37.03 68.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.116 . . . . 0.0 109.322 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -66.28 -32.92 74.62 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.138 . . . . 0.0 109.261 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -76.61 -38.35 54.93 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.487 1.117 . . . . 0.0 109.304 -179.963 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -61.07 -51.19 70.2 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.12 . . . . 0.0 109.321 179.935 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 10.0 p -68.31 -37.7 78.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.499 1.125 . . . . 0.0 109.309 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -56.65 -42.22 78.54 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.473 1.108 . . . . 0.0 109.298 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -70.7 -20.19 62.69 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.53 1.144 . . . . 0.0 109.267 -179.953 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -82.82 -28.62 30.07 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.529 1.143 . . . . 0.0 109.288 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 1.7 m80 -91.04 139.43 25.78 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 109.624 179.961 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 122.34 7.17 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.456 1.766 . . . . 0.0 110.997 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 130.23 -59.98 0.68 Allowed Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.53 1.144 . . . . 0.0 110.994 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -66.95 -37.8 84.95 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.512 0.772 . . . . 0.0 109.308 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -52.79 -34.87 45.59 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.472 1.107 . . . . 0.0 111.034 179.96 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 11.4 tm-20 -64.25 -43.8 93.79 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.505 0.768 . . . . 0.0 110.326 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -69.63 -48.18 60.88 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.501 1.125 . . . . 0.0 110.976 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -64.98 -24.47 67.52 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.439 1.087 . . . . 0.0 109.331 179.963 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -73.97 -48.94 26.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.521 1.138 . . . . 0.0 109.305 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 9.0 t -64.42 -29.22 70.28 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 108.299 -180.0 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -70.73 -56.85 5.45 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.465 1.103 . . . . 0.0 110.325 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 28' ' ' SER . . . . . 0.402 ' CB ' ' OE1' ' A' ' 84' ' ' GLU . 0.1 OUTLIER -61.37 -34.71 75.76 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.515 1.135 . . . . 0.0 110.047 179.971 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 1.1 t-80 -63.55 -49.08 74.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 0.0 109.58 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -56.57 -49.2 75.56 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.479 1.112 . . . . 0.0 109.292 180.0 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -61.93 -36.7 82.14 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 0.0 110.993 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 32' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -61.42 -44.0 97.89 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.498 1.124 . . . . 0.0 110.998 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.64 -42.22 87.06 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.461 1.101 . . . . 0.0 109.279 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -58.33 -52.68 51.27 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.463 1.102 . . . . 0.0 110.986 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . 0.477 ' O ' ' CG2' ' A' ' 39' ' ' VAL . 9.4 p -63.11 -33.51 61.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.468 0.746 . . . . 0.0 109.306 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 56.6 t80 -66.75 -42.49 86.12 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.115 . . . . 0.0 110.997 -179.961 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 2.3 m -67.5 -37.73 83.27 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.467 1.104 . . . . 0.0 110.396 179.951 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 2.2 m-85 -74.0 -36.9 64.53 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.521 1.138 . . . . 0.0 111.005 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . 0.477 ' CG2' ' O ' ' A' ' 35' ' ' VAL . 53.6 t -67.65 -39.63 82.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.484 1.115 . . . . 0.0 109.324 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 13.7 t -83.04 6.9 17.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 0.0 110.424 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -82.73 -8.86 85.4 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.485 1.116 . . . . 0.0 110.994 -179.954 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 90.9 m -127.65 36.28 4.39 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.435 0.726 . . . . 0.0 110.403 179.971 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -72.03 -21.72 79.03 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.498 1.124 . . . . 0.0 111.0 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 3.5 ttt -51.02 -45.38 61.22 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 0.762 . . . . 0.0 111.026 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -51.19 -50.96 58.01 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.534 1.146 . . . . 0.0 109.299 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . 0.436 ' O ' ' CE ' ' A' ' 50' ' ' MET . 30.8 m-85 -61.04 -37.36 82.31 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.547 1.154 . . . . 0.0 110.949 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -64.16 -38.17 95.57 Favored Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.47 1.107 . . . . 0.0 110.991 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -67.58 -49.01 65.23 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.488 0.758 . . . . 0.0 109.265 -179.949 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -59.63 -42.57 92.99 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.563 1.165 . . . . 0.0 110.31 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 50' ' ' MET . . . . . 0.436 ' CE ' ' O ' ' A' ' 46' ' ' PHE . 2.3 mpp? -62.04 -47.11 86.17 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.489 1.118 . . . . 0.0 111.018 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 1.5 m-85 -58.15 -43.28 87.27 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 111.012 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 8.3 mt -69.36 -34.0 60.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.454 1.097 . . . . 0.0 109.295 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 19.9 mm-40 -72.47 -24.16 61.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 1.132 . . . . 0.0 110.318 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 41.2 ttt-85 -70.04 -9.57 55.76 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.472 1.108 . . . . 0.0 110.281 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 1.7 tttt -87.35 -9.97 53.41 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.456 1.098 . . . . 0.0 109.291 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 56' ' ' PHE . . . . . . . . . . . . . 7.2 m-85 -93.07 143.7 27.21 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.466 1.104 . . . . 0.0 110.988 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 69.11 5.62 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.506 1.792 . . . . 0.0 111.005 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 58' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -97.64 155.22 37.46 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.521 1.138 . . . . 0.0 111.026 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 59' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 -38.11 1.77 Allowed 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.5 1.79 . . . . 0.0 111.014 179.955 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 3.8 mp -80.98 143.72 32.35 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.518 1.136 . . . . 0.0 109.27 -179.954 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 61' ' ' GLN . . . . . . . . . . . . . 33.0 mt-30 -87.98 143.3 27.17 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.542 1.151 . . . . 0.0 110.339 179.972 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 62' ' ' TRP . . . . . . . . . . . . . 17.4 p-90 -51.25 -27.6 9.58 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 108.014 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 26.4 t -69.77 -50.56 42.0 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.109 . . . . 0.0 109.981 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -71.67 -29.78 64.97 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.509 1.131 . . . . 0.0 109.319 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -67.17 -45.05 78.13 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.535 1.147 . . . . 0.0 109.296 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 66' ' ' VAL . . . . . 0.49 ' O ' ' CB ' ' A' ' 70' ' ' ALA . 0.3 OUTLIER -71.87 -31.76 42.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.117 . . . . 0.0 109.31 -179.977 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.15 -29.7 63.06 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.549 1.155 . . . . 0.0 109.287 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 4.3 t -77.04 -53.12 15.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.536 1.147 . . . . 0.0 109.312 -179.997 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 69' ' ' VAL . . . . . 0.515 ' CG1' ' N ' ' A' ' 70' ' ' ALA . 0.5 OUTLIER -63.04 -50.02 81.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.111 . . . . 0.0 109.307 -179.983 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . 0.515 ' N ' ' CG1' ' A' ' 69' ' ' VAL . . . -67.84 -32.32 72.76 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.478 1.111 . . . . 0.0 109.286 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 71' ' ' GLY . . . . . 0.491 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -68.59 -36.89 84.27 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.495 1.122 . . . . 0.0 111.019 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -70.31 -53.32 17.27 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 0.776 . . . . 0.0 109.965 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 3.9 t -60.07 -51.5 72.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.478 1.111 . . . . 0.0 109.296 -179.951 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 74' ' ' VAL . . . . . 0.5 ' CG2' ' O ' ' A' ' 70' ' ' ALA . 92.0 t -62.17 -30.35 48.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 109.276 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 75' ' ' SER . . . . . 0.491 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 1.9 t -66.18 -44.83 82.87 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 109.994 179.986 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 2.5 m-85 -63.67 -51.45 65.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.471 1.107 . . . . 0.0 110.972 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -61.95 -49.45 75.36 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.485 1.115 . . . . 0.0 110.978 -179.969 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 78' ' ' VAL . . . . . 0.495 ' O ' ' CB ' ' A' ' 82' ' ' GLU . 54.4 t -64.19 -26.86 41.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.535 0.785 . . . . 0.0 109.33 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 79' ' ' THR . . . . . 0.445 ' CB ' ' O ' ' A' ' 75' ' ' SER . 1.8 m -74.18 -35.72 64.0 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.128 . . . . 0.0 110.44 179.948 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -70.08 -44.37 69.2 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.467 1.104 . . . . 0.0 110.3 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . 0.443 ' CG1' ' HA ' ' A' ' 78' ' ' VAL . 5.6 p -74.98 -33.31 29.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.509 1.131 . . . . 0.0 109.283 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . 0.495 ' CB ' ' O ' ' A' ' 78' ' ' VAL . 1.4 tm-20 -72.02 -36.8 69.8 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.106 . . . . 0.0 110.255 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 12.8 t -69.57 -53.18 20.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.456 1.097 . . . . 0.0 110.015 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . 0.402 ' OE1' ' CB ' ' A' ' 28' ' ' SER . 0.7 OUTLIER -58.55 -47.82 82.94 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.561 1.163 . . . . 0.0 110.292 -179.983 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 31.4 tttp -67.35 -29.66 69.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.497 1.123 . . . . 0.0 109.273 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 1.2 m -62.67 -48.17 80.47 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 108.308 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 7.6 t30 -61.99 -47.97 82.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.134 . . . . 0.0 109.297 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 42.0 t30 -58.05 -35.69 71.7 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.456 1.097 . . . . 0.0 109.322 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -66.76 -44.83 80.37 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 0.0 109.305 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 2.9 t90 -56.85 -40.64 76.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 0.0 108.005 179.964 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -62.21 -47.99 81.99 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.554 1.159 . . . . 0.0 109.322 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -57.42 -46.86 83.05 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.494 1.122 . . . . 0.0 111.021 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 6.0 tt -61.4 -35.81 78.54 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.487 1.117 . . . . 0.0 109.313 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -71.66 -17.35 62.25 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 110.276 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 18.2 m -91.81 1.68 57.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.141 . . . . 0.0 110.369 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 90.31 16.6 55.24 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.479 1.112 . . . . 0.0 110.975 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -99.99 105.17 16.82 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.513 0.772 . . . . 0.0 110.331 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -57.23 149.38 47.7 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 0.0 109.283 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 99' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 -177.23 3.33 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.487 1.783 . . . . 0.0 111.018 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -163.12 77.83 0.44 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.476 1.11 . . . . 0.0 109.25 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -144.04 172.38 12.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.521 1.138 . . . . 0.0 109.27 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -146.9 169.56 18.88 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.441 1.088 . . . . 0.0 110.285 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 1.2 t 65.25 122.11 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.143 . . . . 0.0 110.0 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -109.74 100.47 9.48 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.486 1.116 . . . . 0.0 110.339 -179.964 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 105' ' ' ASP . . . . . . . . . . . . . 2.9 m-20 -115.82 124.26 50.25 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.56 1.162 . . . . 0.0 109.292 179.958 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 106' ' ' GLN . . . . . . . . . . . . . 23.3 mt-30 -122.38 140.37 52.76 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.545 1.153 . . . . 0.0 110.317 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -169.41 85.29 0.14 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 110.345 179.96 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.526 1.141 . . . . 0.0 110.027 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 3.6 ttt . . . . . 0 N--CA 1.453 -0.311 0 CA-C-O 120.492 0.187 . . . . 0.0 111.008 . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 9.0 p -83.55 125.54 40.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.532 1.145 . . . . 0.0 109.313 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 2.7 m-80 -62.9 -66.05 0.6 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.535 1.147 . . . . 0.0 109.298 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 13.1 mt -135.68 -64.4 0.63 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.127 . . . . 0.0 109.301 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 116.66 -58.64 0.47 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.495 1.122 . . . . 0.0 110.968 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -62.17 -33.27 74.19 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.486 0.757 . . . . 0.0 109.313 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -69.49 -51.72 33.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.536 1.147 . . . . 0.0 109.979 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -58.04 -43.36 86.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.13 . . . . 0.0 110.28 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 73.4 t -62.43 -44.59 99.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.118 . . . . 0.0 109.288 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -62.0 -38.42 88.55 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.128 . . . . 0.0 109.337 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 2.3 t70 -61.92 -52.46 63.97 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.498 1.124 . . . . 0.0 109.28 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -51.15 -51.57 52.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 109.321 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 72.0 t -56.89 -47.58 82.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.124 . . . . 0.0 109.32 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . 0.407 ' O ' ' N ' ' A' ' 18' ' ' PRO . . . -55.61 -35.55 65.97 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 109.303 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -66.69 -30.75 71.07 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.126 . . . . 0.0 109.284 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 1.2 tttp -86.05 -36.88 19.42 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.44 1.088 . . . . 0.0 109.288 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -132.84 70.19 78.97 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 109.601 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' PRO . . . . . 0.407 ' N ' ' O ' ' A' ' 14' ' ' ALA . 18.4 Cg_endo -74.99 -27.91 9.63 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.464 1.771 . . . . 0.0 110.973 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 117.28 -67.74 0.31 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.48 1.113 . . . . 0.0 111.002 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 1.5 mp -74.38 -49.1 24.04 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 0.753 . . . . 0.0 109.314 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -57.95 -40.52 93.37 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.497 1.123 . . . . 0.0 111.003 179.945 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 8.9 tm-20 -63.38 -46.43 86.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 0.758 . . . . 0.0 110.296 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 9.3 t80 -63.76 -43.04 97.6 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.486 1.116 . . . . 0.0 111.018 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -62.02 -52.42 64.03 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 109.303 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -56.61 -45.37 81.51 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.544 1.153 . . . . 0.0 109.3 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -63.31 -28.42 70.0 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.459 1.099 . . . . 0.0 108.313 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -69.87 -58.14 4.22 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.467 1.104 . . . . 0.0 110.257 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -55.76 -41.16 73.6 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.495 1.122 . . . . 0.0 110.012 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -60.45 -48.45 81.69 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 109.609 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -55.74 -51.9 65.76 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.137 . . . . 0.0 109.359 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 21.7 t80 -56.43 -46.29 80.34 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.114 . . . . 0.0 110.993 179.962 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 32' ' ' MET . . . . . . . . . . . . . 2.0 ttp -60.26 -42.29 95.04 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.486 1.116 . . . . 0.0 111.017 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -58.26 -48.98 78.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.113 . . . . 0.0 109.304 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -56.29 -50.18 63.85 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.498 1.124 . . . . 0.0 110.973 179.99 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 78.9 t -62.44 -32.6 55.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.503 0.766 . . . . 0.0 109.319 179.99 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 10.0 t80 -62.24 -48.14 81.27 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.497 1.123 . . . . 0.0 110.995 -179.959 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 37' ' ' THR . . . . . 0.43 HG23 ' N ' ' A' ' 38' ' ' PHE . 10.0 t -68.53 -33.39 74.04 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.109 . . . . 0.0 110.416 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 38' ' ' PHE . . . . . 0.43 ' N ' HG23 ' A' ' 37' ' ' THR . 1.8 m-85 -66.3 -52.72 44.54 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 111.001 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 12.3 p -66.18 -30.8 51.06 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 0.0 109.287 179.971 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 80.8 m -82.32 6.98 15.21 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 110.433 180.0 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -85.65 11.55 61.46 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.477 1.111 . . . . 0.0 111.0 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 76.0 m -130.04 39.65 3.65 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.462 0.743 . . . . 0.0 110.384 -179.988 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . 0.428 ' O ' ' N ' ' A' ' 46' ' ' PHE . . . -72.1 -34.9 61.23 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.537 1.148 . . . . 0.0 111.029 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 2.4 mtt -37.66 -46.65 0.89 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.456 0.739 . . . . 0.0 110.925 -179.954 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -55.7 -51.13 68.37 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.499 1.125 . . . . 0.0 109.288 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . 0.428 ' N ' ' O ' ' A' ' 43' ' ' GLY . 21.1 m-85 -61.78 -37.94 86.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.452 1.095 . . . . 0.0 111.007 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -59.0 -46.69 93.34 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.483 1.115 . . . . 0.0 110.99 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -63.36 -49.16 74.98 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 0.754 . . . . 0.0 109.296 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 2.8 mt-30 -55.34 -43.95 75.45 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.493 1.121 . . . . 0.0 110.259 -179.957 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 15.5 mtt -61.33 -47.46 85.82 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 110.96 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 1.2 t80 -56.28 -41.17 75.42 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.511 1.132 . . . . 0.0 110.963 -179.964 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 59.5 mt -74.16 -33.95 36.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.43 1.081 . . . . 0.0 109.303 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -74.85 -15.68 60.71 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.544 1.153 . . . . 0.0 110.274 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -73.61 -2.51 23.27 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.548 1.155 . . . . 0.0 110.282 -179.946 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 14.7 pttt -82.87 -1.38 51.89 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.505 1.128 . . . . 0.0 109.302 -179.963 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 56' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -90.55 145.52 32.49 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 110.976 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 0.47 8.87 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.479 1.778 . . . . 0.0 111.01 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 58' ' ' TYR . . . . . . . . . . . . . 2.8 m-85 -93.87 155.18 40.58 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.461 1.101 . . . . 0.0 110.973 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 59' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 -53.8 0.09 OUTLIER 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.501 1.79 . . . . 0.0 110.981 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 1.5 mp -81.82 142.86 32.18 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.514 1.134 . . . . 0.0 109.315 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 61' ' ' GLN . . . . . 0.491 ' O ' ' CB ' ' A' ' 65' ' ' LEU . 2.6 mp0 -89.36 156.79 18.48 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 110.272 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 62' ' ' TRP . . . . . . . . . . . . . 24.1 t90 -69.9 -41.02 75.26 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.485 1.116 . . . . 0.0 108.002 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 20.3 t -67.5 -43.53 80.67 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.504 1.127 . . . . 0.0 109.987 -179.988 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 64' ' ' LEU . . . . . 0.463 ' O ' ' CG2' ' A' ' 68' ' ' VAL . 0.1 OUTLIER -74.08 -31.85 63.0 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.44 1.088 . . . . 0.0 109.274 -179.974 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 65' ' ' LEU . . . . . 0.491 ' CB ' ' O ' ' A' ' 61' ' ' GLN . 2.3 tt -67.76 -44.5 77.33 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.491 1.119 . . . . 0.0 109.338 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 66' ' ' VAL . . . . . 0.477 ' O ' ' CB ' ' A' ' 70' ' ' ALA . 6.0 p -72.18 -31.84 40.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.461 1.101 . . . . 0.0 109.286 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.58 -29.46 62.42 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.518 1.136 . . . . 0.0 109.333 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 68' ' ' VAL . . . . . 0.463 ' CG2' ' O ' ' A' ' 64' ' ' LEU . 41.7 t -78.12 -50.79 18.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 109.306 179.942 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 92.9 t -64.9 -50.62 74.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 0.0 109.259 -179.957 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . 0.477 ' CB ' ' O ' ' A' ' 66' ' ' VAL . . . -67.69 -36.11 80.05 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.522 1.139 . . . . 0.0 109.279 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 71' ' ' GLY . . . . . 0.501 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -67.26 -34.08 84.57 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.464 1.103 . . . . 0.0 110.971 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -70.68 -53.14 16.87 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.465 0.744 . . . . 0.0 109.979 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 71.7 t -60.6 -52.13 65.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.47 1.106 . . . . 0.0 109.332 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 74' ' ' VAL . . . . . . . . . . . . . 44.6 t -61.0 -33.01 54.06 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.477 1.111 . . . . 0.0 109.313 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 75' ' ' SER . . . . . 0.501 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 1.8 m -62.07 -49.49 75.73 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.12 . . . . 0.0 110.007 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 3.5 m-85 -59.96 -51.44 69.66 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.488 1.117 . . . . 0.0 110.974 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -61.4 -34.5 88.53 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.517 1.136 . . . . 0.0 111.0 -179.947 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 78' ' ' VAL . . . . . 0.509 ' O ' ' CB ' ' A' ' 82' ' ' GLU . 4.9 t -74.22 -27.93 22.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.524 0.779 . . . . 0.0 109.259 -179.972 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 79' ' ' THR . . . . . 0.474 ' O ' ' CB ' ' A' ' 83' ' ' SER . 0.5 OUTLIER -74.01 -36.66 64.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 110.402 -179.999 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 80' ' ' ARG . . . . . 0.401 ' N ' HG23 ' A' ' 79' ' ' THR . 2.1 mtt-85 -73.31 -44.55 58.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 110.311 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 61.8 t -70.8 -44.45 76.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 109.314 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . 0.509 ' CB ' ' O ' ' A' ' 78' ' ' VAL . 1.8 tt0 -68.53 -28.77 67.28 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.493 1.121 . . . . 0.0 110.298 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 83' ' ' SER . . . . . 0.474 ' CB ' ' O ' ' A' ' 79' ' ' THR . 3.4 m -69.41 -52.01 30.99 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.099 . . . . 0.0 109.999 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -59.65 -44.52 93.51 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.481 1.113 . . . . 0.0 110.296 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 9.2 ttmt -69.27 -32.77 72.17 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.497 1.123 . . . . 0.0 109.332 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 86' ' ' CYS . . . . . 0.401 ' SG ' ' O ' ' A' ' 82' ' ' GLU . 2.2 m -68.38 -37.75 80.71 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.465 1.103 . . . . 0.0 108.315 179.959 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 60.6 m-20 -65.28 -48.9 71.57 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.507 1.129 . . . . 0.0 109.346 179.927 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -59.48 -44.51 93.04 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 0.0 109.315 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -61.99 -44.23 97.17 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.509 1.131 . . . . 0.0 109.295 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 1.1 t90 -57.11 -39.58 75.36 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.525 1.141 . . . . 0.0 107.985 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -61.82 -47.54 84.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 109.304 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 9.7 m-85 -59.15 -51.27 70.73 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 110.975 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -56.94 -43.32 81.39 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.132 . . . . 0.0 109.297 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -55.55 -33.9 64.24 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.473 1.108 . . . . 0.0 110.268 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 27.1 m -89.51 -17.53 28.43 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.524 1.14 . . . . 0.0 110.38 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 98.58 19.53 22.39 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.472 1.107 . . . . 0.0 110.965 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -89.94 72.44 7.47 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.544 0.79 . . . . 0.0 110.275 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 1.2 pp -59.63 149.32 71.66 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.537 1.148 . . . . 0.0 109.282 -180.0 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 99' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 -59.85 0.04 OUTLIER 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.526 1.803 . . . . 0.0 110.965 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 3.8 ttmm 67.63 78.36 0.24 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.442 1.089 . . . . 0.0 109.304 -179.969 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -129.05 152.33 48.77 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.126 . . . . 0.0 109.347 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER 60.14 100.03 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.533 1.146 . . . . 0.0 110.278 179.964 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -69.25 -59.5 2.97 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.464 1.103 . . . . 0.0 110.013 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 9.1 t -171.98 155.98 3.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.55 1.156 . . . . 0.0 110.403 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 105' ' ' ASP . . . . . . . . . . . . . 9.4 t70 -153.25 151.29 29.88 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.511 1.132 . . . . 0.0 109.298 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 106' ' ' GLN . . . . . . . . . . . . . 2.4 mt-30 -136.96 167.7 21.0 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.496 1.122 . . . . 0.0 110.283 -179.963 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -114.41 153.87 29.12 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 110.288 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 36.8 p . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.123 . . . . 0.0 110.035 179.969 . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.306 0 CA-C-O 120.463 0.173 . . . . 0.0 110.992 . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 72.1 t -104.95 132.92 50.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 0.0 109.262 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -137.31 -54.6 0.69 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 0.0 109.321 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 1.2 tt -66.18 -63.34 1.1 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.487 1.117 . . . . 0.0 109.295 179.962 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 142.64 58.93 0.03 OUTLIER Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.473 1.108 . . . . 0.0 110.963 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -90.04 -40.93 12.0 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 0.758 . . . . 0.0 109.291 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' SER . . . . . 0.4 ' O ' ' OD1' ' A' ' 11' ' ' ASP . 0.1 OUTLIER -63.52 -38.87 92.78 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.541 1.15 . . . . 0.0 110.006 -179.991 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -63.92 -45.88 87.3 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.544 1.153 . . . . 0.0 110.278 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 55.4 t -64.68 -41.05 91.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 0.0 109.318 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 3.9 t0 -63.83 -32.92 74.59 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.546 1.153 . . . . 0.0 109.3 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . 0.4 ' OD1' ' O ' ' A' ' 7' ' ' SER . 0.7 OUTLIER -73.79 -40.38 63.47 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 109.339 179.941 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -58.83 -48.62 80.7 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.516 1.135 . . . . 0.0 109.321 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 12.0 p -67.03 -37.51 79.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.139 . . . . 0.0 109.313 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -55.95 -41.98 75.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 109.301 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -65.22 -26.96 68.35 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.479 1.112 . . . . 0.0 109.299 -179.954 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -82.64 -33.05 27.96 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 0.0 109.332 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 51.5 t60 -93.94 111.87 54.77 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 109.602 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.03 92.24 0.99 Allowed 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.483 1.78 . . . . 0.0 110.998 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -147.12 -66.0 0.01 OUTLIER Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.469 1.106 . . . . 0.0 111.009 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -84.38 -55.72 4.01 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.501 0.765 . . . . 0.0 109.31 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -60.25 -35.2 87.47 Favored Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.527 1.142 . . . . 0.0 111.036 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 25.0 tt0 -64.83 -39.98 94.44 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.477 0.751 . . . . 0.0 110.328 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 1.4 t80 -70.99 -46.67 61.89 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.115 . . . . 0.0 110.998 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -60.76 -43.16 98.36 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.466 1.104 . . . . 0.0 109.283 179.983 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . 0.403 ' HA ' ' NE1' ' A' ' 90' ' ' TRP . . . -65.07 -41.71 94.84 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.518 1.136 . . . . 0.0 109.261 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 19.7 t -64.32 -28.9 70.02 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.515 1.135 . . . . 0.0 108.307 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -71.66 -52.27 18.77 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.496 1.123 . . . . 0.0 110.299 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 20.9 t -61.44 -35.0 76.37 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.142 . . . . 0.0 109.984 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -67.74 -45.98 73.43 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 0.0 109.624 179.966 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -57.04 -44.15 82.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.274 179.969 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 1.4 t80 -64.1 -48.07 77.59 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.464 1.102 . . . . 0.0 110.967 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 32' ' ' MET . . . . . 0.486 ' O ' ' CB ' ' A' ' 36' ' ' PHE . 0.0 OUTLIER -64.1 -25.45 68.1 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.482 1.114 . . . . 0.0 111.028 179.974 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -73.73 -49.04 27.53 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.563 1.164 . . . . 0.0 109.301 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -64.68 -43.01 96.97 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.487 1.117 . . . . 0.0 111.038 179.972 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 55.5 t -69.76 -33.76 57.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.499 0.764 . . . . 0.0 109.268 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 36' ' ' PHE . . . . . 0.486 ' CB ' ' O ' ' A' ' 32' ' ' MET . 2.5 t80 -65.06 -48.07 75.08 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.547 1.155 . . . . 0.0 110.984 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 3.1 t -68.83 -34.22 75.13 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.113 . . . . 0.0 110.379 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 1.6 m-85 -63.9 -47.03 82.2 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.465 1.103 . . . . 0.0 111.029 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 88.7 t -72.35 -30.48 35.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.528 1.142 . . . . 0.0 109.239 -179.97 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 1.8 m -57.25 -16.92 9.51 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 110.398 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -81.41 7.11 62.03 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.503 1.127 . . . . 0.0 111.003 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 42' ' ' THR . . . . . 0.404 ' O ' ' CG2' ' A' ' 42' ' ' THR . 12.1 t -89.4 48.32 1.59 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.509 0.77 . . . . 0.0 110.375 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . 0.439 ' O ' ' N ' ' A' ' 46' ' ' PHE . . . -72.05 -38.76 59.51 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.438 1.086 . . . . 0.0 110.983 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -38.7 -40.3 0.59 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.462 0.742 . . . . 0.0 111.024 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -57.66 -50.93 71.56 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 0.0 109.343 179.946 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . 0.439 ' N ' ' O ' ' A' ' 43' ' ' GLY . 24.5 m-85 -60.63 -36.75 79.41 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.112 . . . . 0.0 111.019 179.97 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -58.97 -54.08 41.07 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.487 1.117 . . . . 0.0 110.998 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 13.3 tp -58.59 -49.06 78.85 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.47 0.747 . . . . 0.0 109.281 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 49' ' ' GLN . . . . . 0.468 ' HA ' ' CD1' ' A' ' 52' ' ' ILE . 0.2 OUTLIER -57.62 -30.81 65.65 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 110.282 -179.976 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -72.83 -40.21 65.96 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.484 1.115 . . . . 0.0 110.991 -179.965 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 15.2 t80 -68.51 -40.63 80.76 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 110.968 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 52' ' ' ILE . . . . . 0.468 ' CD1' ' HA ' ' A' ' 49' ' ' GLN . 5.1 pt -73.27 -48.24 43.44 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.523 1.14 . . . . 0.0 109.313 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 53' ' ' GLN . . . . . 0.469 ' CB ' ' HG3' ' A' ' 61' ' ' GLN . 0.0 OUTLIER -70.07 -16.94 63.21 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.495 1.122 . . . . 0.0 110.324 -179.983 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -62.14 -12.92 22.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.496 1.123 . . . . 0.0 110.299 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 18.1 tttm -87.22 -12.2 47.49 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 109.274 -179.95 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 56' ' ' PHE . . . . . . . . . . . . . 4.4 m-85 -96.94 144.14 27.33 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.438 1.086 . . . . 0.0 110.989 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 -3.24 13.62 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.47 1.774 . . . . 0.0 111.033 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 58' ' ' TYR . . . . . . . . . . . . . 6.3 m-85 -93.26 154.29 41.5 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 110.954 -179.936 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 59' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 -36.14 2.78 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.546 1.814 . . . . 0.0 111.026 179.943 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 7.0 mp -109.91 142.6 41.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 0.0 109.335 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 61' ' ' GLN . . . . . 0.469 ' HG3' ' CB ' ' A' ' 53' ' ' GLN . 0.5 OUTLIER -88.36 150.98 22.91 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.523 1.139 . . . . 0.0 110.295 -179.947 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 62' ' ' TRP . . . . . . . . . . . . . 0.4 OUTLIER -55.5 -40.95 72.41 Favored 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 108.001 -1.111 . . . . 0.0 108.001 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -64.31 -50.67 66.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 0.0 109.972 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 64' ' ' LEU . . . . . 0.408 ' CD1' ' HG2' ' A' ' 49' ' ' GLN . 0.5 OUTLIER -62.48 -38.72 90.95 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.453 1.096 . . . . 0.0 109.324 179.99 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 1.9 tt -64.07 -36.12 82.96 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 109.324 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 3.8 t -72.42 -36.29 54.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.437 1.085 . . . . 0.0 109.289 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -72.25 -29.69 64.17 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.491 1.12 . . . . 0.0 109.311 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 13.1 t -76.69 -52.38 17.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 109.322 179.972 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 28.2 t -61.59 -50.24 81.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 109.326 179.959 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -67.55 -32.65 73.57 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.494 1.121 . . . . 0.0 109.286 179.962 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 71' ' ' GLY . . . . . 0.502 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -68.07 -35.24 83.35 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.546 1.154 . . . . 0.0 111.027 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -72.0 -53.07 14.12 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.438 0.728 . . . . 0.0 109.988 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 78.9 t -59.66 -52.1 64.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.574 1.171 . . . . 0.0 109.269 -179.978 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 74' ' ' VAL . . . . . 0.417 ' O ' ' CG1' ' A' ' 78' ' ' VAL . 3.2 p -61.22 -33.77 57.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.481 1.113 . . . . 0.0 109.291 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 75' ' ' SER . . . . . 0.502 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 3.3 t -64.67 -39.89 94.46 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.549 1.155 . . . . 0.0 110.015 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 1.2 t80 -66.74 -48.66 68.44 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.487 1.117 . . . . 0.0 110.963 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -62.65 -47.28 90.37 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.543 1.152 . . . . 0.0 110.986 -179.948 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 78' ' ' VAL . . . . . 0.502 ' O ' ' CB ' ' A' ' 82' ' ' GLU . 11.5 m -69.09 -24.75 28.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.479 0.752 . . . . 0.0 109.294 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 79' ' ' THR . . . . . 0.492 ' CB ' ' O ' ' A' ' 75' ' ' SER . 1.3 m -73.98 -36.17 64.52 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 110.453 179.943 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -73.75 -44.13 57.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 0.0 110.302 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 53.9 t -71.12 -44.02 74.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.131 . . . . 0.0 109.333 179.963 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . 0.502 ' CB ' ' O ' ' A' ' 78' ' ' VAL . 64.0 tt0 -66.57 -32.97 74.65 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 0.0 110.275 -179.982 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 28.3 t -69.04 -47.06 66.31 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.486 1.116 . . . . 0.0 109.972 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -58.86 -49.78 76.45 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.466 1.104 . . . . 0.0 110.306 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 21.2 tttt -66.41 -38.08 86.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.109 . . . . 0.0 109.279 -179.947 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 1.6 m -59.82 -42.94 94.6 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.502 1.126 . . . . 0.0 108.288 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 87' ' ' ASN . . . . . 0.457 ' HA ' ' CE3' ' A' ' 90' ' ' TRP . 1.1 t30 -63.37 -48.32 78.39 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 109.291 -179.954 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 47.3 t30 -57.87 -38.68 76.17 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.501 1.126 . . . . 0.0 109.284 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 1.1 tp -64.74 -40.94 96.16 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 0.0 109.254 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 90' ' ' TRP . . . . . 0.457 ' CE3' ' HA ' ' A' ' 87' ' ' ASN . 28.9 m0 -60.13 -42.17 94.26 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.562 1.164 . . . . 0.0 108.0 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 6.6 tt -64.42 -41.81 96.41 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.489 1.118 . . . . 0.0 109.309 179.969 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 92' ' ' PHE . . . . . 0.413 ' O ' ' N ' ' A' ' 97' ' ' GLN . 2.6 m-85 -61.14 -47.29 86.89 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.538 1.149 . . . . 0.0 111.028 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -70.59 -26.24 63.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.529 1.143 . . . . 0.0 109.347 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -67.52 -29.61 69.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.116 . . . . 0.0 110.305 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 95' ' ' THR . . . . . 0.457 ' CG2' ' HB2' ' A' ' 97' ' ' GLN . 12.0 t -96.47 0.51 50.44 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.508 1.13 . . . . 0.0 110.381 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 85.84 12.42 71.68 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.539 1.149 . . . . 0.0 111.039 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 97' ' ' GLN . . . . . 0.457 ' HB2' ' CG2' ' A' ' 95' ' ' THR . 5.2 tp60 -72.5 136.08 45.83 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.542 0.789 . . . . 0.0 110.3 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -60.85 149.35 80.81 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 109.266 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 99' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 -177.18 3.29 Favored 'Trans proline' 0 C--N 1.361 1.197 0 O-C-N 124.484 1.781 . . . . 0.0 111.01 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -163.05 114.97 1.52 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 109.329 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -173.94 143.94 0.99 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.488 1.118 . . . . 0.0 109.282 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 2.1 tmm_? -169.82 135.9 1.5 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.481 1.113 . . . . 0.0 110.303 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 1.5 t -174.12 151.71 1.74 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.494 1.121 . . . . 0.0 110.011 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 21.7 p -150.3 150.76 31.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.546 1.154 . . . . 0.0 110.365 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 105' ' ' ASP . . . . . . . . . . . . . 3.6 m-20 -154.01 -56.09 0.11 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.531 1.144 . . . . 0.0 109.3 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 106' ' ' GLN . . . . . . . . . . . . . 1.2 pt20 -50.77 167.55 0.07 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.541 1.15 . . . . 0.0 110.293 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 37.9 ttt180 -109.52 -58.1 2.09 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.479 1.112 . . . . 0.0 110.299 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 28.2 t . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.488 1.117 . . . . 0.0 110.052 -179.959 . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.294 0 CA-C-O 120.516 0.198 . . . . 0.0 110.981 . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . 0.428 ' CG1' ' HB2' ' A' ' 8' ' ' ARG . 69.0 t -112.78 144.55 20.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.3 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 52.7 m-20 -91.18 -54.31 3.99 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 109.267 -179.982 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -157.57 81.14 0.89 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.557 1.161 . . . . 0.0 109.305 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -118.19 176.66 16.22 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.565 1.166 . . . . 0.0 111.002 -179.952 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.3 mp -63.85 -42.63 97.54 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.497 0.763 . . . . 0.0 109.29 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 85.5 p -67.44 -37.92 83.73 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.516 1.135 . . . . 0.0 109.962 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.428 ' HB2' ' CG1' ' A' ' 2' ' ' VAL . 0.0 OUTLIER -67.89 -45.98 72.91 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.534 1.146 . . . . 0.0 110.319 -179.996 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 53.7 t -65.64 -38.28 81.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.532 1.145 . . . . 0.0 109.285 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 6.5 m-20 -64.08 -39.91 95.09 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.45 1.094 . . . . 0.0 109.294 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 71.8 m-20 -69.91 -39.71 76.03 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 109.259 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -57.3 -47.23 82.03 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.552 1.157 . . . . 0.0 109.325 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 10.6 p -70.09 -32.61 51.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.114 . . . . 0.0 109.336 179.95 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -57.32 -43.8 83.65 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.11 . . . . 0.0 109.33 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -70.25 -20.96 63.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.116 . . . . 0.0 109.327 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -86.12 -15.24 41.76 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 0.0 109.308 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 1.6 t60 -118.44 97.33 50.69 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 0.0 109.644 179.933 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 170.52 20.24 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.498 1.789 . . . . 0.0 110.983 -179.961 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -144.92 99.68 0.22 Allowed Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.519 1.137 . . . . 0.0 111.024 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -55.01 -48.39 73.43 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.529 0.782 . . . . 0.0 109.307 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -61.8 -54.02 38.66 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.495 1.122 . . . . 0.0 111.024 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -59.01 -41.46 87.74 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.488 0.758 . . . . 0.0 110.29 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 11.2 t80 -62.47 -39.84 94.72 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.524 1.14 . . . . 0.0 111.002 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -61.62 -52.98 62.14 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.45 1.093 . . . . 0.0 109.295 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -55.29 -47.5 75.46 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.463 1.102 . . . . 0.0 109.306 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 1.8 m -61.85 -28.71 69.68 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.512 1.132 . . . . 0.0 108.264 -179.968 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -70.51 -45.33 65.82 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.473 1.108 . . . . 0.0 110.307 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -60.51 -44.86 95.55 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.483 1.114 . . . . 0.0 110.03 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 5.2 t60 -61.61 -48.9 78.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.477 1.11 . . . . 0.0 109.593 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -59.38 -39.98 85.07 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.461 1.101 . . . . 0.0 109.295 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 17.7 t80 -64.61 -34.83 79.19 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.467 1.105 . . . . 0.0 111.009 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 32' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -68.72 -44.5 73.73 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.467 1.105 . . . . 0.0 110.976 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 2.7 tttp -68.62 -40.9 80.16 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 0.0 109.32 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -63.97 -52.92 40.86 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.465 1.103 . . . . 0.0 110.975 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . 0.421 HG11 ' N ' ' A' ' 36' ' ' PHE . 0.5 OUTLIER -59.72 -36.4 65.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.507 0.769 . . . . 0.0 109.322 179.966 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 36' ' ' PHE . . . . . 0.421 ' N ' HG11 ' A' ' 35' ' ' VAL . 50.6 t80 -61.44 -48.15 82.46 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.525 1.141 . . . . 0.0 110.963 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 3.3 m -63.02 -37.02 85.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 110.399 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -66.72 -49.22 66.74 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.453 1.096 . . . . 0.0 110.977 -179.944 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 85.2 t -63.52 -29.86 48.35 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.556 1.16 . . . . 0.0 109.315 179.981 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 42.5 m -81.31 7.13 12.25 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 110.373 -179.946 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -81.1 7.75 59.29 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.528 1.143 . . . . 0.0 110.985 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 33.5 m 64.42 64.57 0.69 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 0.753 . . . . 0.0 110.457 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . 0.451 ' O ' ' N ' ' A' ' 46' ' ' PHE . . . -72.15 -19.58 78.63 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.553 1.158 . . . . 0.0 111.02 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 1.2 ttt -37.12 -45.3 0.6 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.532 0.784 . . . . 0.0 111.016 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -54.1 -51.32 64.54 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.566 1.167 . . . . 0.0 109.321 180.0 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . 0.451 ' N ' ' O ' ' A' ' 43' ' ' GLY . 1.7 m-85 -59.78 -35.27 74.31 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.449 1.093 . . . . 0.0 111.011 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -70.24 -38.17 71.69 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.488 1.118 . . . . 0.0 110.977 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -62.86 -49.52 74.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 0.749 . . . . 0.0 109.284 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 14.5 pt20 -65.87 -35.8 81.67 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.516 1.135 . . . . 0.0 110.316 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 22.5 ttp -65.3 -45.67 83.47 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 1.106 . . . . 0.0 111.019 179.949 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 2.2 t80 -63.11 -44.71 94.88 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.478 1.111 . . . . 0.0 110.971 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 32.9 mt -66.89 -37.44 79.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.548 1.155 . . . . 0.0 109.307 -179.982 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 53' ' ' GLN . . . . . 0.414 ' HB3' ' NE2' ' A' ' 61' ' ' GLN . 31.3 mt-30 -77.8 -15.93 58.72 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.521 1.138 . . . . 0.0 110.305 179.963 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -73.27 -2.11 20.6 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.544 1.152 . . . . 0.0 110.304 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -82.7 5.78 20.13 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.137 . . . . 0.0 109.355 179.962 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 56' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -80.36 145.71 60.32 Favored Pre-proline 0 C--N 1.326 -0.451 0 O-C-N 124.464 1.102 . . . . 0.0 111.005 -179.977 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 0.53 8.79 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.517 1.798 . . . . 0.0 111.017 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 58' ' ' TYR . . . . . . . . . . . . . 48.1 m-85 -89.72 162.18 36.78 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.486 1.116 . . . . 0.0 111.021 179.966 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 59' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.05 -55.15 0.08 OUTLIER 'Trans proline' 0 C--N 1.359 1.12 0 O-C-N 124.525 1.802 . . . . 0.0 110.945 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 3.5 mp -105.94 144.08 33.17 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.456 1.098 . . . . 0.0 109.282 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 61' ' ' GLN . . . . . 0.5 ' O ' ' CB ' ' A' ' 65' ' ' LEU . 1.4 mm100 -87.8 162.53 16.94 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.542 1.151 . . . . 0.0 110.282 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 62' ' ' TRP . . . . . . . . . . . . . 10.2 t-105 -70.27 -41.15 73.82 Favored 'General case' 0 C--N 1.325 -0.47 0 N-CA-C 107.97 -1.122 . . . . 0.0 107.97 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 63' ' ' SER . . . . . 0.432 ' O ' ' CB ' ' A' ' 67' ' ' ALA . 1.7 t -72.04 -39.17 69.28 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 110.007 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 5.7 tt -74.27 -38.91 63.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.476 1.11 . . . . 0.0 109.303 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 65' ' ' LEU . . . . . 0.5 ' CB ' ' O ' ' A' ' 61' ' ' GLN . 30.7 tp -66.97 -44.39 80.6 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.518 1.136 . . . . 0.0 109.306 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 66' ' ' VAL . . . . . 0.508 ' O ' ' CB ' ' A' ' 70' ' ' ALA . 1.8 p -72.43 -31.76 39.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.552 1.158 . . . . 0.0 109.302 179.963 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . 0.432 ' CB ' ' O ' ' A' ' 63' ' ' SER . . . -72.47 -31.79 65.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.13 . . . . 0.0 109.312 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 8.3 t -78.38 -53.12 14.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.461 1.101 . . . . 0.0 109.316 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 54.7 t -60.9 -50.5 80.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.472 1.108 . . . . 0.0 109.305 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . 0.508 ' CB ' ' O ' ' A' ' 66' ' ' VAL . . . -70.19 -31.85 69.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.518 1.136 . . . . 0.0 109.261 -179.971 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . -65.11 -41.61 96.99 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.471 1.107 . . . . 0.0 110.977 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -70.45 -53.03 18.01 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.478 0.752 . . . . 0.0 110.015 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 92.2 t -55.13 -49.11 74.6 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.495 1.122 . . . . 0.0 109.322 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 74' ' ' VAL . . . . . . . . . . . . . 46.8 t -65.95 -30.84 51.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.121 . . . . 0.0 109.32 179.964 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 75' ' ' SER . . . . . 0.483 ' O ' ' CB ' ' A' ' 79' ' ' THR . 0.4 OUTLIER -66.22 -45.14 81.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.128 . . . . 0.0 109.979 179.996 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 3.3 t80 -66.21 -51.24 59.63 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.122 . . . . 0.0 110.99 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -60.17 -49.17 81.53 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.483 1.115 . . . . 0.0 111.022 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 76.6 t -66.36 -27.87 41.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.464 0.744 . . . . 0.0 109.298 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 79' ' ' THR . . . . . 0.483 ' CB ' ' O ' ' A' ' 75' ' ' SER . 1.3 m -70.82 -36.2 72.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 0.0 110.418 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.93 -44.15 61.52 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 110.299 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 72.3 t -70.52 -36.95 68.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.47 1.106 . . . . 0.0 109.3 179.976 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . 0.513 ' O ' ' CB ' ' A' ' 86' ' ' CYS . 32.9 tt0 -72.49 -30.6 64.67 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.481 1.113 . . . . 0.0 110.331 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 33.4 t -72.06 -43.97 64.06 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 0.0 109.988 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -64.94 -47.4 77.83 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.477 1.11 . . . . 0.0 110.257 -179.967 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -69.92 -31.77 69.71 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 0.0 109.312 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 86' ' ' CYS . . . . . 0.513 ' CB ' ' O ' ' A' ' 82' ' ' GLU . 13.0 t -70.44 -34.01 71.97 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.538 1.149 . . . . 0.0 108.315 179.945 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 1.6 t-20 -69.21 -46.58 67.05 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.561 1.163 . . . . 0.0 109.266 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 1.3 m120 -63.16 -45.91 89.63 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.531 1.145 . . . . 0.0 109.342 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 2.1 mm? -59.91 -41.25 91.27 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.472 1.108 . . . . 0.0 109.29 179.961 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 0.8 OUTLIER -61.17 -44.86 96.64 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 108.022 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -56.98 -47.88 79.73 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 109.301 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 5.1 m-85 -57.56 -46.93 83.35 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.477 1.111 . . . . 0.0 111.03 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -60.52 -44.31 96.17 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.486 1.116 . . . . 0.0 109.306 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 14.6 mt-10 -57.94 -24.22 56.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 110.294 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 44.6 m -92.31 17.51 9.68 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.548 1.155 . . . . 0.0 110.393 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 66.37 19.16 68.31 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.473 1.108 . . . . 0.0 111.015 -179.975 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 2.5 tp60 -79.44 124.48 28.49 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.482 0.754 . . . . 0.0 110.287 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -62.86 149.34 90.07 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.431 1.082 . . . . 0.0 109.302 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 99' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.04 -175.07 2.18 Favored 'Trans proline' 0 C--N 1.361 1.201 0 O-C-N 124.488 1.783 . . . . 0.0 111.011 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -61.53 -60.88 3.02 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 0.0 109.302 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -126.93 151.58 48.28 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.126 . . . . 0.0 109.329 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -116.11 140.18 49.55 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.511 1.132 . . . . 0.0 110.35 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 176.63 139.16 0.06 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.467 1.104 . . . . 0.0 109.992 -179.949 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 10.0 t -151.45 155.33 38.36 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.47 1.107 . . . . 0.0 110.388 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 105' ' ' ASP . . . . . . . . . . . . . 24.2 p30 -136.76 168.15 20.09 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 1.123 . . . . 0.0 109.287 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 106' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -166.01 139.05 4.14 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.563 1.164 . . . . 0.0 110.316 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 1.3 ttm180 -149.86 143.42 25.3 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.116 . . . . 0.0 110.295 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.531 1.145 . . . . 0.0 109.993 -179.956 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.297 0 CA-C-O 120.535 0.207 . . . . 0.0 110.98 . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 73.0 t -134.01 143.99 36.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.469 1.106 . . . . 0.0 109.356 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -160.97 108.44 1.51 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.556 1.16 . . . . 0.0 109.279 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -176.13 110.93 0.1 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.496 1.123 . . . . 0.0 109.337 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -148.22 135.36 5.48 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.564 1.165 . . . . 0.0 110.995 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 2.8 pp -82.55 -33.54 28.13 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 0.763 . . . . 0.0 109.333 179.957 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 15.0 t -69.93 -37.43 75.9 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.518 1.137 . . . . 0.0 109.98 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -64.79 -45.52 85.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 1.142 . . . . 0.0 110.342 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 76.3 t -71.62 -32.66 46.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.515 1.134 . . . . 0.0 109.312 179.956 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 8.1 m-20 -67.93 -39.89 83.43 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 0.0 109.272 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 1.6 t0 -73.44 -33.25 64.83 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.497 1.123 . . . . 0.0 109.284 -179.955 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -64.94 -50.37 66.69 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.115 . . . . 0.0 109.297 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 19.9 m -66.92 -35.89 75.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.108 . . . . 0.0 109.306 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -59.52 -42.07 91.43 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 109.337 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -65.08 -21.18 66.78 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.478 1.111 . . . . 0.0 109.299 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -91.44 -36.1 13.97 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.481 1.113 . . . . 0.0 109.272 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 4.5 t60 -132.66 69.09 79.63 Favored Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.512 1.133 . . . . 0.0 109.601 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 -53.53 0.1 OUTLIER 'Trans proline' 0 C--N 1.36 1.132 0 O-C-N 124.506 1.793 . . . . 0.0 110.978 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 124.49 -80.39 0.36 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.487 1.117 . . . . 0.0 111.02 -179.951 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 7.0 mp -84.89 -40.84 16.57 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.481 0.754 . . . . 0.0 109.28 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -54.05 -40.31 65.88 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.498 1.124 . . . . 0.0 110.995 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 2.5 tp10 -60.89 -44.38 97.18 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 0.746 . . . . 0.0 110.312 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 1.6 m-85 -60.81 -47.68 85.23 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.127 . . . . 0.0 110.973 -179.958 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -55.3 -52.93 61.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.433 1.083 . . . . 0.0 109.34 179.956 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . 0.405 ' CA ' HD12 ' A' ' 89' ' ' LEU . . . -61.82 -31.62 71.87 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 109.267 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 27.4 t -69.05 -29.01 67.06 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 0.0 108.307 -179.962 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -73.68 -53.44 10.41 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.479 1.112 . . . . 0.0 110.313 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 46.4 p -59.79 -33.07 71.23 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.452 1.095 . . . . 0.0 109.971 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . 0.412 ' CD2' ' HG2' ' A' ' 82' ' ' GLU . 1.9 m80 -69.82 -48.05 60.48 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.489 1.118 . . . . 0.0 109.588 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -53.56 -47.23 70.25 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 109.262 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 8.0 t80 -61.14 -51.2 70.07 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.475 1.109 . . . . 0.0 110.993 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 32' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -58.07 -34.23 69.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.105 . . . . 0.0 110.975 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -69.61 -45.0 69.57 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.49 1.119 . . . . 0.0 109.326 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -58.22 -41.36 94.81 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.526 1.141 . . . . 0.0 111.029 179.956 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 65.7 t -66.68 -46.36 86.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.544 0.79 . . . . 0.0 109.257 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 3.0 t80 -52.27 -46.21 65.75 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.54 1.15 . . . . 0.0 110.993 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 5.9 m -70.87 -33.75 70.92 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 110.413 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 67.2 t80 -66.28 -39.52 89.45 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.461 1.101 . . . . 0.0 111.028 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . 0.425 HG21 ' N ' ' A' ' 40' ' ' THR . 33.7 m -74.16 -37.93 47.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.556 1.16 . . . . 0.0 109.308 179.958 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 40' ' ' THR . . . . . 0.425 ' N ' HG21 ' A' ' 39' ' ' VAL . 17.3 m -49.96 -97.91 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.134 . . . . 0.0 110.366 -179.957 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . 58.09 14.12 16.86 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.516 1.135 . . . . 0.0 111.016 -179.964 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 11.9 t -98.65 23.9 8.13 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 0.781 . . . . 0.0 110.422 179.952 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -72.37 -28.01 68.68 Favored Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.467 1.104 . . . . 0.0 111.005 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -56.07 -39.82 72.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 0.764 . . . . 0.0 110.964 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -64.47 -51.13 64.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.478 1.111 . . . . 0.0 109.313 -179.96 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . 0.47 ' HB3' ' CG2' ' A' ' 66' ' ' VAL . 15.7 m-85 -61.15 -31.86 71.58 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.499 1.124 . . . . 0.0 111.007 179.944 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -67.7 -48.0 58.39 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.483 1.115 . . . . 0.0 111.004 -179.966 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -59.55 -49.22 78.6 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.52 0.777 . . . . 0.0 109.278 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -57.6 -43.2 84.48 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.109 . . . . 0.0 110.334 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -66.15 -38.44 88.11 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.137 . . . . 0.0 110.989 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 1.9 t80 -61.85 -41.73 98.17 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.12 . . . . 0.0 110.978 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 89.1 mt -69.08 -41.79 81.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.546 1.154 . . . . 0.0 109.354 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 48.9 tt0 -72.78 -16.77 61.62 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 0.0 110.316 179.939 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 54' ' ' ARG . . . . . 0.402 ' HD2' ' CE3' ' A' ' 62' ' ' TRP . 0.0 OUTLIER -68.8 -7.19 31.9 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.471 1.107 . . . . 0.0 110.318 179.995 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 8.8 tttt -82.85 -5.52 59.02 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.464 1.102 . . . . 0.0 109.316 -179.975 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 56' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -100.1 136.62 20.07 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.102 . . . . 0.0 110.996 -179.975 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 85.56 1.51 Allowed 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.47 1.774 . . . . 0.0 110.997 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 58' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -116.06 152.66 47.95 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.534 1.146 . . . . 0.0 111.015 179.963 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 59' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.93 -28.97 8.84 Favored 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.48 1.779 . . . . 0.0 111.018 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 4.6 mp -81.53 144.15 31.52 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.106 . . . . 0.0 109.277 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 61' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -87.79 152.5 22.07 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.0 110.342 179.959 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 62' ' ' TRP . . . . . 0.402 ' CE3' ' HD2' ' A' ' 54' ' ' ARG . 0.2 OUTLIER -61.47 -33.77 74.33 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.544 1.153 . . . . 0.0 107.968 -179.979 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 63' ' ' SER . . . . . 0.403 ' O ' ' CB ' ' A' ' 67' ' ' ALA . 0.3 OUTLIER -71.98 -40.26 68.73 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.525 1.141 . . . . 0.0 109.963 -179.974 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 64' ' ' LEU . . . . . 0.454 ' O ' ' CG2' ' A' ' 68' ' ' VAL . 0.5 OUTLIER -74.0 -36.95 64.55 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.135 . . . . 0.0 109.319 -179.953 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 65' ' ' LEU . . . . . 0.422 ' CD1' HG23 ' A' ' 69' ' ' VAL . 0.1 OUTLIER -68.32 -44.5 75.24 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.515 1.134 . . . . 0.0 109.286 -179.987 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 66' ' ' VAL . . . . . 0.501 ' O ' ' CB ' ' A' ' 70' ' ' ALA . 1.5 p -72.14 -32.3 42.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.466 1.104 . . . . 0.0 109.305 -179.975 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . 0.403 ' CB ' ' O ' ' A' ' 63' ' ' SER . . . -73.18 -30.01 63.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 0.0 109.333 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 68' ' ' VAL . . . . . 0.454 ' CG2' ' O ' ' A' ' 64' ' ' LEU . 40.3 t -78.19 -52.84 15.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.473 1.108 . . . . 0.0 109.319 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 69' ' ' VAL . . . . . 0.422 HG23 ' CD1' ' A' ' 65' ' ' LEU . 42.3 t -62.54 -50.18 80.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.492 1.12 . . . . 0.0 109.323 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . 0.501 ' CB ' ' O ' ' A' ' 66' ' ' VAL . . . -69.22 -32.19 71.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.553 1.158 . . . . 0.0 109.313 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 71' ' ' GLY . . . . . 0.503 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -67.11 -39.73 92.76 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.478 1.111 . . . . 0.0 111.0 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 2.1 t -71.6 -52.71 16.68 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 0.766 . . . . 0.0 110.044 179.957 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 53.9 t -57.51 -51.93 63.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.112 . . . . 0.0 109.287 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 74' ' ' VAL . . . . . 0.473 ' CG1' ' O ' ' A' ' 70' ' ' ALA . 3.5 p -64.08 -30.65 50.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.456 1.097 . . . . 0.0 109.272 -179.956 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 75' ' ' SER . . . . . 0.503 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 2.6 t -66.89 -44.05 81.84 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.539 1.149 . . . . 0.0 109.976 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 3.4 m-85 -64.83 -51.23 63.24 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.49 1.119 . . . . 0.0 111.034 179.96 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -62.2 -48.32 83.64 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.512 1.133 . . . . 0.0 110.993 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 74.8 t -66.07 -25.44 35.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.487 0.757 . . . . 0.0 109.245 -179.962 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 79' ' ' THR . . . . . 0.486 ' CB ' ' O ' ' A' ' 75' ' ' SER . 1.5 m -75.24 -36.03 61.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.45 1.094 . . . . 0.0 110.428 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -71.41 -44.1 65.55 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 110.272 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 17.0 m -69.66 -45.02 78.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.478 1.111 . . . . 0.0 109.276 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . 0.501 ' O ' ' CB ' ' A' ' 86' ' ' CYS . 90.2 mt-10 -65.7 -31.39 72.37 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.474 1.109 . . . . 0.0 110.301 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 34.6 t -69.01 -48.64 62.52 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.495 1.122 . . . . 0.0 110.022 179.962 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -65.09 -49.97 67.93 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 110.336 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -63.62 -32.01 73.36 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 109.306 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 86' ' ' CYS . . . . . 0.501 ' CB ' ' O ' ' A' ' 82' ' ' GLU . 7.3 t -67.0 -43.91 81.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.531 1.144 . . . . 0.0 108.299 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 34.6 t30 -60.41 -49.17 78.65 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.46 1.1 . . . . 0.0 109.291 -179.944 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -61.07 -42.64 98.87 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 0.0 109.289 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 89' ' ' LEU . . . . . 0.457 ' O ' ' CD1' ' A' ' 93' ' ' LEU . 2.1 mm? -63.09 -32.98 74.48 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.126 . . . . 0.0 109.28 -179.954 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 16.9 t90 -65.56 -47.47 75.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.134 . . . . 0.0 107.986 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -57.52 -46.51 83.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.133 . . . . 0.0 109.282 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -62.13 -45.25 94.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.466 1.104 . . . . 0.0 110.963 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 93' ' ' LEU . . . . . 0.457 ' CD1' ' O ' ' A' ' 89' ' ' LEU . 6.5 mp -54.88 -41.56 71.0 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 109.315 -179.965 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 20.2 tt0 -57.52 -16.77 10.79 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.479 1.112 . . . . 0.0 110.324 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 22.2 m -105.15 -19.68 13.74 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.139 . . . . 0.0 110.437 179.961 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 76.68 14.96 81.97 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.473 1.108 . . . . 0.0 110.983 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -93.49 119.24 32.32 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 0.773 . . . . 0.0 110.357 179.968 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 5.9 mp -78.12 148.27 74.54 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.566 1.166 . . . . 0.0 109.294 -179.973 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 99' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.94 -67.65 0.02 OUTLIER 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.473 1.775 . . . . 0.0 111.018 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -162.97 148.79 12.04 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.521 1.138 . . . . 0.0 109.272 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 9.1 p-10 -105.12 137.08 43.45 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.464 1.102 . . . . 0.0 109.338 179.944 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 176.02 112.98 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 110.305 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -168.3 162.91 12.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 0.0 109.991 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 16.7 m -121.62 158.17 29.2 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.547 1.155 . . . . 0.0 110.399 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 105' ' ' ASP . . . . . . . . . . . . . 9.4 t70 -111.25 -55.74 2.46 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.534 1.146 . . . . 0.0 109.27 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 106' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -144.61 165.14 28.86 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.531 1.144 . . . . 0.0 110.315 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 2.9 tmt_? -92.69 -56.88 2.85 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 110.313 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 38.7 t . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.525 1.141 . . . . 0.0 110.006 179.948 . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.287 0 CA-C-O 120.524 0.202 . . . . 0.0 110.999 . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 65.7 t -106.97 136.97 40.12 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.489 1.118 . . . . 0.0 109.336 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 5.1 m-20 58.06 162.45 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.463 1.102 . . . . 0.0 109.322 -179.959 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER 47.95 53.08 12.05 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.556 1.16 . . . . 0.0 109.357 -179.964 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -138.25 99.59 0.28 Allowed Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.496 1.123 . . . . 0.0 111.0 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.1 pp -87.6 -38.2 16.14 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.454 0.738 . . . . 0.0 109.246 -179.972 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -70.11 -40.48 74.88 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 110.005 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -58.22 -48.35 80.66 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.472 1.107 . . . . 0.0 110.293 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 13.5 p -67.66 -36.96 77.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.523 1.139 . . . . 0.0 109.295 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 11.1 t70 -62.31 -32.26 72.98 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.48 1.113 . . . . 0.0 109.262 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 2.0 t0 -77.01 -48.27 18.39 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.499 1.124 . . . . 0.0 109.313 -179.964 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -53.43 -51.15 63.56 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.518 1.136 . . . . 0.0 109.262 -179.952 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 14.6 p -66.38 -41.13 88.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 0.0 109.28 -179.96 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -57.29 -29.92 64.28 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 109.301 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -73.95 -17.21 61.04 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.125 . . . . 0.0 109.312 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -98.14 -37.14 9.83 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.487 1.117 . . . . 0.0 109.311 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . 0.426 ' CG ' ' HA3' ' A' ' 21' ' ' GLY . 0.8 OUTLIER -133.05 69.05 78.85 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.517 1.136 . . . . 0.0 109.588 179.995 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 55.61 4.02 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.488 1.783 . . . . 0.0 111.012 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -168.05 -134.78 1.77 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.537 1.148 . . . . 0.0 110.957 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -85.02 -16.11 41.85 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.514 0.773 . . . . 0.0 109.291 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' GLY . . . . . 0.426 ' HA3' ' CG ' ' A' ' 17' ' ' HIS . . . -50.92 -40.7 43.14 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.478 1.111 . . . . 0.0 110.998 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -58.99 -49.1 79.19 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.548 0.793 . . . . 0.0 110.311 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 8.9 m-85 -64.95 -39.81 94.06 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.471 1.107 . . . . 0.0 110.939 -179.948 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -66.17 -32.54 74.04 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 0.0 109.343 -179.971 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -68.17 -48.94 63.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.537 1.148 . . . . 0.0 109.316 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 6.6 t -64.01 -29.1 70.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.111 . . . . 0.0 108.32 179.971 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -70.02 -52.36 24.8 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.463 1.102 . . . . 0.0 110.294 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 28' ' ' SER . . . . . 0.495 ' O ' ' CB ' ' A' ' 32' ' ' MET . 0.6 OUTLIER -63.37 -27.03 69.03 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.46 1.1 . . . . 0.0 109.999 -179.99 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -70.93 -48.99 50.52 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 109.606 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -64.23 -51.93 61.24 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 109.333 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -58.87 -48.72 80.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.541 1.151 . . . . 0.0 111.046 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 32' ' ' MET . . . . . 0.495 ' CB ' ' O ' ' A' ' 28' ' ' SER . 3.7 ttm -58.33 -42.59 87.13 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.512 1.132 . . . . 0.0 110.97 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 55.4 tttt -58.23 -49.37 77.31 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 109.322 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -60.34 -46.39 94.4 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.487 1.117 . . . . 0.0 110.975 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 23.0 t -60.94 -37.55 77.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.453 0.737 . . . . 0.0 109.289 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 3.8 t80 -63.35 -44.0 96.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.549 1.156 . . . . 0.0 111.011 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 1.8 m -66.55 -33.91 76.74 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.484 1.115 . . . . 0.0 110.364 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 31.7 t80 -70.48 -56.15 7.26 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.442 1.089 . . . . 0.0 110.99 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 14.5 p -56.8 -35.27 45.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.464 1.103 . . . . 0.0 109.302 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 50.5 m -82.71 7.37 15.11 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 0.0 110.37 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -63.95 -18.91 62.8 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.515 1.134 . . . . 0.0 110.984 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 9.0 t -159.32 43.11 0.23 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 0.762 . . . . 0.0 110.436 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -72.37 -19.88 79.04 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.495 1.122 . . . . 0.0 111.0 -179.948 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -56.05 -44.01 78.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.454 0.738 . . . . 0.0 111.008 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -50.95 -51.31 53.66 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.45 1.094 . . . . 0.0 109.29 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 2.5 m-85 -60.78 -41.37 95.43 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.495 1.122 . . . . 0.0 111.007 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -63.5 -34.23 89.4 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.464 1.103 . . . . 0.0 111.022 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -67.98 -49.58 60.83 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.464 0.744 . . . . 0.0 109.28 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 49' ' ' GLN . . . . . 0.495 ' O ' ' CB ' ' A' ' 53' ' ' GLN . 0.7 OUTLIER -64.6 -31.84 73.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 110.315 179.999 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -69.68 -48.12 60.83 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.455 1.097 . . . . 0.0 110.989 -179.978 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 1.9 m-85 -60.03 -45.24 93.46 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.539 1.149 . . . . 0.0 110.979 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 10.2 tt -74.06 -26.01 20.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 0.0 109.314 179.971 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 53' ' ' GLN . . . . . 0.495 ' CB ' ' O ' ' A' ' 49' ' ' GLN . 2.0 tm0? -80.27 -18.65 48.73 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.107 . . . . 0.0 110.311 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -73.94 -1.94 21.86 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 110.317 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -85.84 9.84 15.5 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 0.0 109.293 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 56' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -80.83 145.53 57.85 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.474 1.109 . . . . 0.0 110.941 -179.938 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 -6.2 17.77 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.463 1.77 . . . . 0.0 110.998 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 58' ' ' TYR . . . . . 0.4 ' CD2' ' HD2' ' A' ' 59' ' ' PRO . 0.1 OUTLIER -101.1 162.22 21.23 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 111.027 -179.982 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 59' ' ' PRO . . . . . 0.4 ' HD2' ' CD2' ' A' ' 58' ' ' TYR . 18.3 Cg_endo -75.0 -52.18 0.11 Allowed 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.507 1.793 . . . . 0.0 111.005 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 4.6 pp -114.11 133.11 55.78 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.518 1.137 . . . . 0.0 109.313 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 61' ' ' GLN . . . . . 0.425 ' O ' ' N ' ' A' ' 65' ' ' LEU . 0.0 OUTLIER -90.62 159.67 16.31 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.518 1.136 . . . . 0.0 110.26 -179.973 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 62' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -61.85 -36.73 82.05 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 0.0 108.044 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 3.5 t -63.06 -52.18 63.77 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.461 1.101 . . . . 0.0 109.997 179.948 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -70.04 -29.84 66.98 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.133 . . . . 0.0 109.324 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 65' ' ' LEU . . . . . 0.425 ' N ' ' O ' ' A' ' 61' ' ' GLN . 41.5 tp -66.27 -43.74 85.56 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.483 1.115 . . . . 0.0 109.323 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 66' ' ' VAL . . . . . 0.501 ' O ' ' CB ' ' A' ' 70' ' ' ALA . 8.4 p -72.72 -31.67 37.8 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.475 1.109 . . . . 0.0 109.301 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . 0.403 ' N ' HG12 ' A' ' 66' ' ' VAL . . . -71.18 -36.17 71.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 0.0 109.302 179.959 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 24.3 t -75.71 -53.17 16.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.464 1.103 . . . . 0.0 109.293 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 46.2 t -58.53 -50.27 79.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.532 1.145 . . . . 0.0 109.307 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . 0.501 ' CB ' ' O ' ' A' ' 66' ' ' VAL . . . -67.92 -30.91 70.35 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.119 . . . . 0.0 109.303 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 71' ' ' GLY . . . . . 0.488 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -67.75 -36.92 88.2 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.566 1.167 . . . . 0.0 110.994 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -72.47 -52.99 13.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.505 0.768 . . . . 0.0 110.038 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 96.6 t -59.02 -52.11 64.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 0.0 109.271 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 74' ' ' VAL . . . . . 0.497 ' CG1' ' O ' ' A' ' 70' ' ' ALA . 4.1 p -61.99 -33.51 58.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.529 1.143 . . . . 0.0 109.279 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 75' ' ' SER . . . . . 0.488 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 1.6 m -61.52 -49.22 77.61 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.534 1.146 . . . . 0.0 109.97 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 2.2 t80 -60.9 -51.48 69.1 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.504 1.128 . . . . 0.0 110.997 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -60.47 -37.46 93.28 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.568 1.167 . . . . 0.0 110.988 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 78' ' ' VAL . . . . . 0.501 ' O ' ' CB ' ' A' ' 82' ' ' GLU . 48.7 t -73.24 -26.95 23.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.544 0.791 . . . . 0.0 109.292 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 79' ' ' THR . . . . . 0.484 ' O ' ' CB ' ' A' ' 83' ' ' SER . 0.4 OUTLIER -73.55 -36.51 65.66 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.448 1.093 . . . . 0.0 110.379 -179.999 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -73.92 -44.32 55.49 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.132 . . . . 0.0 110.329 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 79.7 t -70.94 -40.6 76.57 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.485 1.115 . . . . 0.0 109.287 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . 0.508 ' O ' ' CB ' ' A' ' 86' ' ' CYS . 0.9 OUTLIER -73.54 -26.43 60.85 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.469 1.106 . . . . 0.0 110.296 -179.988 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 83' ' ' SER . . . . . 0.484 ' CB ' ' O ' ' A' ' 79' ' ' THR . 3.3 m -71.6 -49.05 43.97 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 110.001 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 8.2 tt0 -65.45 -45.35 84.11 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.135 . . . . 0.0 110.31 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.81 -40.38 88.06 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 109.314 179.952 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 86' ' ' CYS . . . . . 0.508 ' CB ' ' O ' ' A' ' 82' ' ' GLU . 9.6 t -61.79 -43.04 99.63 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.51 1.131 . . . . 0.0 108.334 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 21.1 t-20 -60.48 -50.05 75.1 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 0.0 109.29 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -58.82 -40.59 84.6 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.522 1.139 . . . . 0.0 109.289 -179.945 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -59.53 -42.82 93.19 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.527 1.142 . . . . 0.0 109.306 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 90' ' ' TRP . . . . . 0.491 ' C ' ' CD1' ' A' ' 90' ' ' TRP . 0.1 OUTLIER -60.35 -44.32 95.67 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.565 1.166 . . . . 0.0 108.022 179.986 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 91' ' ' LEU . . . . . 0.435 ' O ' ' CB ' ' A' ' 95' ' ' THR . 2.9 mt -63.87 -30.68 71.74 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.456 1.097 . . . . 0.0 109.3 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 3.0 m-85 -74.96 -38.55 61.67 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.537 1.148 . . . . 0.0 111.026 179.965 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 93' ' ' LEU . . . . . 0.42 HD23 ' N ' ' A' ' 94' ' ' GLU . 1.1 tt -66.85 -46.06 76.25 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.487 1.117 . . . . 0.0 109.25 -179.926 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 94' ' ' GLU . . . . . 0.42 ' N ' HD23 ' A' ' 93' ' ' LEU . 0.0 OUTLIER -73.98 -14.89 61.1 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.5 1.125 . . . . 0.0 110.284 -179.981 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 95' ' ' THR . . . . . 0.435 ' CB ' ' O ' ' A' ' 91' ' ' LEU . 1.6 m -89.02 -14.05 37.37 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.473 1.108 . . . . 0.0 110.371 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 92.19 22.61 29.36 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.477 1.111 . . . . 0.0 110.993 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 1.5 tp60 -86.22 149.42 25.1 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.48 0.753 . . . . 0.0 110.318 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -74.42 149.33 86.49 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 0.0 109.294 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 99' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 -164.83 0.25 Allowed 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.551 1.816 . . . . 0.0 110.991 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -126.45 91.8 3.43 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.5 1.125 . . . . 0.0 109.26 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER 65.87 144.9 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.491 1.119 . . . . 0.0 109.274 179.959 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 14.5 ttt85 -153.86 140.63 19.07 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.476 1.11 . . . . 0.0 110.317 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 88.0 p -112.24 148.68 33.6 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.54 1.15 . . . . 0.0 109.999 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 20.2 m -144.66 128.89 17.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.552 1.157 . . . . 0.0 110.407 179.961 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 105' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -139.37 139.87 37.32 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 109.301 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 106' ' ' GLN . . . . . . . . . . . . . 1.5 mm-40 -87.84 158.01 18.84 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.539 1.15 . . . . 0.0 110.306 -179.971 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 1.4 ttt180 -75.18 159.25 31.83 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 1.104 . . . . 0.0 110.293 180.0 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 5.0 t . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.522 1.139 . . . . 0.0 110.03 -179.978 . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.265 0 CA-C-O 120.529 0.204 . . . . 0.0 110.991 . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 9.2 p -87.0 134.88 26.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.443 1.089 . . . . 0.0 109.283 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 2.4 t30 -139.7 168.9 18.76 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 0.0 109.299 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -145.83 102.13 3.62 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 109.315 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -85.39 127.44 8.23 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.522 1.139 . . . . 0.0 110.996 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.4 pp -84.72 -37.75 20.53 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.529 0.782 . . . . 0.0 109.287 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 95.0 p -68.27 -48.5 64.84 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.539 1.149 . . . . 0.0 110.011 -179.979 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -57.38 -38.15 73.77 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 110.307 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 52.4 t -70.0 -41.43 79.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 0.0 109.272 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . 0.4 ' O ' ' CB ' ' A' ' 14' ' ' ALA . 13.0 t0 -63.19 -32.75 74.22 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.522 1.138 . . . . 0.0 109.313 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -73.43 -44.59 57.94 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.531 1.144 . . . . 0.0 109.322 179.992 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -59.13 -52.73 64.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 109.285 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 12.7 p -64.59 -36.72 78.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.537 1.148 . . . . 0.0 109.349 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . 0.4 ' CB ' ' O ' ' A' ' 10' ' ' ASP . . . -58.07 -37.73 75.02 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.533 1.145 . . . . 0.0 109.295 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -72.92 -18.24 61.42 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.13 . . . . 0.0 109.298 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -94.5 -14.22 25.33 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 0.0 109.334 179.939 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -125.78 92.57 46.07 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 0.0 109.581 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 148.74 35.83 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.492 1.785 . . . . 0.0 111.013 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -164.86 93.87 0.11 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.545 1.153 . . . . 0.0 111.014 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 2.8 mp -51.93 -53.54 39.89 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 0.784 . . . . 0.0 109.313 -180.0 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -57.87 -51.3 58.96 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.527 1.142 . . . . 0.0 111.031 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 4.9 mt-10 -58.92 -47.78 83.81 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.564 0.802 . . . . 0.0 110.347 179.955 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' TYR . . . . . 0.555 ' CD1' HD22 ' A' ' 93' ' ' LEU . 2.2 m-85 -60.88 -36.53 79.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.487 1.117 . . . . 0.0 111.018 179.957 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -66.47 -39.17 88.64 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.545 1.153 . . . . 0.0 109.279 -179.967 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -66.84 -49.06 66.93 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.424 1.078 . . . . 0.0 109.315 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 3.5 t -64.54 -26.15 68.29 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.491 1.12 . . . . 0.0 108.315 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 10.9 mt-30 -74.28 -47.12 36.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 110.284 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -62.15 -35.57 79.18 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.141 . . . . 0.0 110.05 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -70.16 -46.75 64.04 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.491 1.119 . . . . 0.0 109.663 179.964 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -60.33 -42.86 96.54 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 109.34 179.948 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 1.1 t80 -69.03 -36.92 78.26 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.144 . . . . 0.0 111.046 179.973 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 32' ' ' MET . . . . . . . . . . . . . 5.6 mtt -62.53 -53.29 56.89 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 0.0 110.941 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 16.1 mttt -62.74 -41.04 98.99 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.524 1.14 . . . . 0.0 109.343 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -58.32 -53.13 48.29 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.493 1.121 . . . . 0.0 111.035 179.948 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 8.8 p -62.61 -29.85 47.87 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.523 0.778 . . . . 0.0 109.296 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 9.9 t80 -69.83 -45.32 68.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.499 1.125 . . . . 0.0 110.995 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 15.9 m -66.07 -34.74 78.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.127 . . . . 0.0 110.402 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -74.12 -52.62 12.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.13 . . . . 0.0 111.015 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 0.8 OUTLIER -58.02 -32.46 43.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.567 1.167 . . . . 0.0 109.319 180.0 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 4.2 m -49.78 -97.5 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 110.377 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . 58.54 14.26 20.39 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.488 1.118 . . . . 0.0 111.016 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 1.8 m 64.15 90.05 0.09 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 0.769 . . . . 0.0 110.374 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . 0.447 ' O ' ' N ' ' A' ' 46' ' ' PHE . . . -65.26 -19.82 66.7 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.507 1.13 . . . . 0.0 111.027 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 44' ' ' MET . . . . . 0.412 ' C ' ' O ' ' A' ' 43' ' ' GLY . 36.7 mtt -36.57 -49.11 0.73 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.438 0.728 . . . . 0.0 111.02 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -55.89 -50.58 70.26 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.479 1.112 . . . . 0.0 109.312 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . 0.447 ' N ' ' O ' ' A' ' 43' ' ' GLY . 2.6 m-85 -60.81 -36.33 78.79 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.525 1.141 . . . . 0.0 111.013 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -58.62 -52.66 51.71 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.498 1.124 . . . . 0.0 110.993 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -59.6 -49.04 79.31 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 0.787 . . . . 0.0 109.317 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 77.2 mt-30 -56.13 -39.53 72.39 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.451 1.094 . . . . 0.0 110.282 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -67.12 -42.91 83.71 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 110.974 -179.96 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 1.3 t80 -58.24 -44.05 88.1 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.535 1.147 . . . . 0.0 111.012 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 0.3 OUTLIER -74.16 -39.53 50.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.468 1.105 . . . . 0.0 109.32 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 62.3 mt-30 -69.76 -14.79 62.95 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 0.0 110.309 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.68 -6.93 28.96 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.526 1.141 . . . . 0.0 110.307 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -82.85 5.25 22.32 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 109.309 -179.972 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 56' ' ' PHE . . . . . . . . . . . . . 3.9 m-85 -80.8 145.53 57.97 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.499 1.124 . . . . 0.0 111.043 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.89 0.37 8.93 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.503 1.791 . . . . 0.0 111.045 179.973 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 58' ' ' TYR . . . . . . . . . . . . . 5.1 m-85 -105.95 159.37 29.87 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.539 1.149 . . . . 0.0 110.985 -179.941 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 59' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.9 -58.56 0.05 OUTLIER 'Trans proline' 0 C--N 1.359 1.127 0 O-C-N 124.488 1.783 . . . . 0.0 111.01 179.962 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -83.56 143.06 30.41 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 0.0 109.307 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 61' ' ' GLN . . . . . 0.444 ' O ' ' CB ' ' A' ' 65' ' ' LEU . 11.4 mp0 -87.93 157.15 19.03 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.49 1.119 . . . . 0.0 110.303 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 62' ' ' TRP . . . . . 0.493 ' O ' ' CG2' ' A' ' 66' ' ' VAL . 5.3 t90 -69.92 -39.23 76.28 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.534 1.146 . . . . 0.0 107.997 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 47.3 t -65.11 -52.24 56.56 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 110.0 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 3.9 mm? -65.9 -34.73 78.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 109.306 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 65' ' ' LEU . . . . . 0.444 ' CB ' ' O ' ' A' ' 61' ' ' GLN . 3.7 tt -67.01 -37.94 85.06 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 109.294 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 66' ' ' VAL . . . . . 0.508 ' O ' ' CB ' ' A' ' 70' ' ' ALA . 74.0 t -72.56 -34.95 49.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 0.0 109.297 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.36 -29.29 62.54 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.542 1.151 . . . . 0.0 109.254 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 23.3 t -77.5 -53.1 15.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 0.0 109.303 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 69' ' ' VAL . . . . . 0.514 ' CG1' ' N ' ' A' ' 70' ' ' ALA . 0.5 OUTLIER -63.39 -50.07 80.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.14 . . . . 0.0 109.292 -179.987 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . 0.514 ' N ' ' CG1' ' A' ' 69' ' ' VAL . . . -68.29 -32.94 73.44 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.528 1.143 . . . . 0.0 109.288 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 71' ' ' GLY . . . . . 0.493 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -68.24 -36.26 84.56 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.547 1.154 . . . . 0.0 110.995 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 30.9 t -70.77 -52.4 20.95 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.513 0.772 . . . . 0.0 110.023 179.945 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 77.5 t -60.21 -51.05 77.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.496 1.122 . . . . 0.0 109.321 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 74' ' ' VAL . . . . . . . . . . . . . 68.3 t -63.25 -30.5 49.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 0.0 109.278 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 75' ' ' SER . . . . . 0.493 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 2.1 m -66.02 -43.78 86.63 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 109.977 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 69.2 t80 -65.83 -51.47 58.63 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.524 1.14 . . . . 0.0 110.962 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -60.93 -49.03 83.11 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.471 1.107 . . . . 0.0 111.001 -179.957 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 2.8 p -65.65 -28.58 44.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.484 0.755 . . . . 0.0 109.322 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 79' ' ' THR . . . . . 0.499 ' O ' ' CB ' ' A' ' 83' ' ' SER . 1.4 m -70.84 -35.82 72.6 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.479 1.112 . . . . 0.0 110.403 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.29 -44.24 63.06 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.116 . . . . 0.0 110.323 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 84.5 t -67.88 -49.34 69.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.497 1.123 . . . . 0.0 109.27 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -65.34 -33.37 75.81 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.432 1.083 . . . . 0.0 110.291 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 83' ' ' SER . . . . . 0.499 ' CB ' ' O ' ' A' ' 79' ' ' THR . 4.8 t -63.34 -49.25 74.67 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.516 1.135 . . . . 0.0 110.017 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 4.4 tt0 -62.12 -42.36 99.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.123 . . . . 0.0 110.286 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.48 -35.38 80.12 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.567 1.167 . . . . 0.0 109.328 179.953 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 3.6 t -70.37 -37.88 74.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.142 . . . . 0.0 108.326 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 5.8 t30 -62.85 -44.19 96.78 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 109.345 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 1.1 m120 -66.64 -40.06 88.54 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 1.106 . . . . 0.0 109.309 179.96 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -63.83 -39.95 95.45 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 109.325 179.972 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 18.5 t90 -68.18 -39.12 82.62 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.494 1.121 . . . . 0.0 108.003 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -58.67 -42.42 88.43 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 109.293 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 7.5 m-85 -71.15 -48.22 53.21 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 0.0 110.984 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 93' ' ' LEU . . . . . 0.555 HD22 ' CD1' ' A' ' 23' ' ' TYR . 2.9 mp -56.42 -30.48 62.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.529 1.143 . . . . 0.0 109.289 -179.953 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -68.28 -22.02 64.76 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.456 1.098 . . . . 0.0 110.284 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -98.02 -3.8 37.41 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.13 . . . . 0.0 110.414 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 81.25 22.21 61.16 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.468 1.105 . . . . 0.0 111.039 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 6.5 mm-40 -78.03 137.25 38.17 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.51 0.771 . . . . 0.0 110.276 -179.956 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 7.0 mp -70.14 149.36 96.13 Favored Pre-proline 0 C--N 1.326 -0.448 0 O-C-N 124.499 1.124 . . . . 0.0 109.289 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 99' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.07 155.47 42.6 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.53 1.806 . . . . 0.0 110.998 -179.979 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 10.1 tttm -41.66 -61.47 1.08 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.13 . . . . 0.0 109.344 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -173.77 159.51 3.48 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.535 1.147 . . . . 0.0 109.254 -179.979 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -111.14 123.56 50.45 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.534 1.146 . . . . 0.0 110.301 179.95 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 97.9 p -91.52 133.46 35.49 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.547 1.155 . . . . 0.0 110.016 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 13.6 m -52.97 142.72 18.84 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.472 1.108 . . . . 0.0 110.405 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 105' ' ' ASP . . . . . . . . . . . . . 5.2 m-20 -134.98 159.85 40.17 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.525 1.14 . . . . 0.0 109.304 179.981 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 106' ' ' GLN . . . . . . . . . . . . . 62.7 tt0 -150.22 116.78 5.79 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.107 . . . . 0.0 110.327 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 5.9 tmm_? -109.88 -58.21 2.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.473 1.108 . . . . 0.0 110.326 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 5.2 m . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 0.0 109.975 -179.994 . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.33 0 CA-C-O 120.468 0.175 . . . . 0.0 110.984 . . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 10.0 p -90.37 140.12 16.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 109.332 179.971 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 1.6 m-20 -104.66 -52.87 2.8 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.488 1.118 . . . . 0.0 109.289 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 5.3 mp -61.85 -67.43 0.41 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.139 . . . . 0.0 109.323 179.966 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 108.29 -167.36 13.23 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.521 1.138 . . . . 0.0 110.98 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 3.5 mm? -91.21 4.62 51.81 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.485 0.756 . . . . 0.0 109.354 179.978 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 1.7 t -60.84 -48.39 82.01 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.5 1.125 . . . . 0.0 110.03 179.96 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -56.98 -45.23 83.1 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.566 1.167 . . . . 0.0 110.328 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 78.2 t -65.49 -33.81 66.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.139 . . . . 0.0 109.294 179.971 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -65.95 -37.78 86.9 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.501 1.126 . . . . 0.0 109.304 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -73.29 -36.17 66.24 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.494 1.121 . . . . 0.0 109.281 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -59.96 -50.57 73.24 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.479 1.112 . . . . 0.0 109.311 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 6.1 m -69.11 -35.03 66.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.107 . . . . 0.0 109.291 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -59.39 -42.49 91.83 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.471 1.107 . . . . 0.0 109.347 179.952 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -72.49 -18.2 61.69 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.551 1.157 . . . . 0.0 109.306 179.963 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -89.85 -9.33 49.45 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.507 1.13 . . . . 0.0 109.283 -179.965 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -126.97 98.1 31.22 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 0.0 109.625 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 161.93 38.03 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.462 1.77 . . . . 0.0 110.96 -179.951 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -178.91 100.62 0.14 Allowed Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.482 1.114 . . . . 0.0 110.972 179.964 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . 0.452 ' CB ' HD22 ' A' ' 93' ' ' LEU . 0.5 OUTLIER -55.18 -34.64 64.03 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.472 0.748 . . . . 0.0 109.263 -179.979 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -70.79 -54.87 8.97 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.541 1.151 . . . . 0.0 110.986 -179.953 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 27.6 mt-10 -64.78 -30.67 71.69 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.529 0.782 . . . . 0.0 110.288 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 10.9 t80 -69.6 -48.08 61.35 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.549 1.155 . . . . 0.0 111.001 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -70.08 -26.63 64.08 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.5 1.125 . . . . 0.0 109.31 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -73.91 -49.01 26.77 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.484 1.115 . . . . 0.0 109.326 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -69.3 -29.1 66.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.133 . . . . 0.0 108.265 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 15.0 tm0? -71.3 -53.52 13.97 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 110.284 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 9.3 t -66.01 -27.66 68.29 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.455 1.097 . . . . 0.0 110.031 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 10.8 t60 -69.11 -49.1 60.16 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.116 . . . . 0.0 109.606 179.969 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -59.46 -50.97 71.87 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.508 1.13 . . . . 0.0 109.3 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 19.6 t80 -63.21 -35.3 79.85 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.551 1.157 . . . . 0.0 110.981 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 32' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -61.58 -43.78 98.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 0.0 111.002 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 13.7 tmtt? -67.61 -44.04 78.99 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.531 1.145 . . . . 0.0 109.298 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -56.81 -53.0 47.41 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.49 1.119 . . . . 0.0 111.048 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . 0.424 HG11 ' N ' ' A' ' 36' ' ' PHE . 12.9 p -59.91 -39.77 81.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.526 0.78 . . . . 0.0 109.302 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 36' ' ' PHE . . . . . 0.424 ' N ' HG11 ' A' ' 35' ' ' VAL . 29.7 t80 -56.16 -48.18 76.81 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.444 1.09 . . . . 0.0 110.965 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 3.7 m -66.23 -34.74 78.7 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.49 1.118 . . . . 0.0 110.447 -180.0 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 1.2 t80 -64.43 -54.32 34.59 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.46 1.1 . . . . 0.0 111.006 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 89.8 t -60.48 -36.46 69.79 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.47 1.106 . . . . 0.0 109.281 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 97.2 m -82.42 7.24 14.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 110.39 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -73.29 -16.01 78.79 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.513 1.133 . . . . 0.0 110.994 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 42' ' ' THR . . . . . 0.485 ' O ' ' CG2' ' A' ' 42' ' ' THR . 3.9 m -157.52 39.86 0.29 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.516 0.774 . . . . 0.0 110.385 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -72.29 -28.16 68.56 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.5 1.125 . . . . 0.0 110.982 -179.962 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 7.5 ptt? -51.45 -45.72 62.78 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.477 0.751 . . . . 0.0 110.991 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -50.86 -51.24 53.29 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.502 1.126 . . . . 0.0 109.291 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 9.5 m-85 -61.68 -35.05 76.87 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 0.0 111.007 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -68.49 -34.47 79.3 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.461 1.101 . . . . 0.0 110.968 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -69.0 -49.53 56.95 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 0.775 . . . . 0.0 109.304 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -65.44 -30.86 71.7 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.142 . . . . 0.0 110.28 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 1.2 ttp -67.84 -47.92 67.63 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 0.0 111.023 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 1.5 m-85 -63.83 -41.11 97.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 0.0 111.03 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 32.9 mm -72.28 -32.33 42.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.506 1.129 . . . . 0.0 109.297 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 49.5 mm-40 -80.74 -16.78 52.96 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.565 1.165 . . . . 0.0 110.273 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 46.6 ttt180 -73.22 -2.59 22.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 110.326 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -82.61 -8.95 59.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.102 . . . . 0.0 109.312 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 56' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -88.25 139.49 30.35 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.54 1.15 . . . . 0.0 110.996 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 54.16 3.57 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.526 1.803 . . . . 0.0 111.031 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 58' ' ' TYR . . . . . 0.424 ' CD2' ' HD2' ' A' ' 59' ' ' PRO . 0.1 OUTLIER -116.54 157.64 45.31 Favored Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.517 1.136 . . . . 0.0 111.032 179.963 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 59' ' ' PRO . . . . . 0.424 ' HD2' ' CD2' ' A' ' 58' ' ' TYR . 18.3 Cg_endo -75.0 -36.75 2.36 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.508 1.794 . . . . 0.0 110.975 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 1.2 mp -113.99 144.48 43.01 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.133 . . . . 0.0 109.284 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 61' ' ' GLN . . . . . . . . . . . . . 5.1 mp0 -87.53 143.71 27.07 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 110.288 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 62' ' ' TRP . . . . . . . . . . . . . 1.1 t-105 -49.89 -28.99 7.37 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.13 . . . . 0.0 107.979 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 63' ' ' SER . . . . . 0.414 ' O ' ' CB ' ' A' ' 67' ' ' ALA . 7.0 t -71.37 -45.67 62.28 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.487 1.117 . . . . 0.0 109.977 -179.949 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 64' ' ' LEU . . . . . 0.447 ' O ' ' CG2' ' A' ' 68' ' ' VAL . 0.2 OUTLIER -73.9 -31.11 62.96 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.479 1.112 . . . . 0.0 109.273 -179.955 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 2.9 tt -70.64 -47.16 61.43 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.463 1.102 . . . . 0.0 109.3 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 66' ' ' VAL . . . . . 0.502 ' O ' ' CB ' ' A' ' 70' ' ' ALA . 0.8 OUTLIER -72.25 -32.93 44.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.242 -179.976 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . 0.414 ' CB ' ' O ' ' A' ' 63' ' ' SER . . . -73.12 -29.81 63.17 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.531 1.144 . . . . 0.0 109.336 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 68' ' ' VAL . . . . . 0.447 ' CG2' ' O ' ' A' ' 64' ' ' LEU . 5.0 t -78.21 -53.04 14.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.466 1.103 . . . . 0.0 109.304 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 55.0 t -62.3 -50.39 80.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 109.319 179.971 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . 0.502 ' CB ' ' O ' ' A' ' 66' ' ' VAL . . . -68.75 -33.51 74.02 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.442 1.089 . . . . 0.0 109.294 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 71' ' ' GLY . . . . . 0.504 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -66.71 -36.33 91.1 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.504 1.127 . . . . 0.0 110.976 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -71.87 -51.87 20.19 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.479 0.752 . . . . 0.0 110.006 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 40.2 t -58.49 -51.45 71.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.511 1.132 . . . . 0.0 109.27 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 74' ' ' VAL . . . . . . . . . . . . . 40.2 t -64.39 -30.82 51.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.5 1.125 . . . . 0.0 109.27 -179.955 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 75' ' ' SER . . . . . 0.504 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 2.3 t -66.43 -43.78 84.7 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.538 1.148 . . . . 0.0 109.998 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 21.3 t80 -65.4 -51.24 61.73 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.491 1.12 . . . . 0.0 110.993 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -61.47 -47.34 91.22 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.554 1.159 . . . . 0.0 110.979 -179.953 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 78' ' ' VAL . . . . . 0.497 ' O ' ' CB ' ' A' ' 82' ' ' GLU . 77.2 t -68.12 -24.58 30.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.467 0.745 . . . . 0.0 109.324 179.957 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 79' ' ' THR . . . . . 0.501 ' O ' ' CB ' ' A' ' 83' ' ' SER . 1.3 m -74.62 -36.04 62.93 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.557 1.16 . . . . 0.0 110.391 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -73.61 -44.11 57.93 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.454 1.096 . . . . 0.0 110.291 179.963 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 53.6 t -71.31 -49.04 50.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 0.0 109.293 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . 0.497 ' CB ' ' O ' ' A' ' 78' ' ' VAL . 0.4 OUTLIER -61.93 -37.55 85.13 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.521 1.138 . . . . 0.0 110.306 179.988 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 83' ' ' SER . . . . . 0.501 ' CB ' ' O ' ' A' ' 79' ' ' THR . 12.9 t -64.22 -49.86 70.31 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 0.0 110.007 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 10.0 tt0 -57.83 -39.96 78.9 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.512 1.133 . . . . 0.0 110.289 -179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 14.1 tttt -70.92 -36.46 72.69 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.545 1.153 . . . . 0.0 109.308 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -65.94 -37.9 87.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.112 . . . . 0.0 108.27 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 4.2 m-20 -65.7 -47.63 74.73 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 109.317 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 18.9 m-20 -62.21 -38.34 88.81 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 109.326 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -65.98 -41.85 90.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.44 1.087 . . . . 0.0 109.304 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 4.2 m95 -64.37 -42.67 96.05 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.484 1.115 . . . . 0.0 108.044 179.964 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -58.17 -45.64 87.14 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.134 . . . . 0.0 109.318 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 8.1 m-85 -64.46 -46.96 80.81 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 111.001 179.949 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 93' ' ' LEU . . . . . 0.452 HD22 ' CB ' ' A' ' 20' ' ' LEU . 4.4 tp -57.92 -41.2 82.21 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 109.308 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 1.4 mp0 -60.77 -22.97 64.63 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.445 1.091 . . . . 0.0 110.304 179.994 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 37.4 m -93.03 -19.99 21.01 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.515 1.134 . . . . 0.0 110.363 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 91.52 17.82 47.79 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.47 1.106 . . . . 0.0 110.973 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -48.06 159.25 0.19 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.453 0.737 . . . . 0.0 110.312 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 98' ' ' LEU . . . . . 0.47 ' CD1' ' HD2' ' A' ' 99' ' ' PRO . 1.4 tp -53.33 143.08 36.81 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.453 1.096 . . . . 0.0 109.297 -179.951 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 99' ' ' PRO . . . . . 0.47 ' HD2' ' CD1' ' A' ' 98' ' ' LEU . 18.2 Cg_endo -75.02 169.71 22.01 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.476 1.777 . . . . 0.0 110.956 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 100' ' ' LYS . . . . . 0.417 ' O ' ' CG ' ' A' ' 100' ' ' LYS . 0.0 OUTLIER -158.83 64.01 0.42 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 109.308 -179.994 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 38.3 m-20 -103.99 166.06 10.65 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.536 1.147 . . . . 0.0 109.288 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -110.31 139.14 45.79 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.111 . . . . 0.0 110.278 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 43.7 m -73.69 169.44 17.3 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.515 1.134 . . . . 0.0 110.012 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 4.2 m 56.88 108.44 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 110.388 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 105' ' ' ASP . . . . . . . . . . . . . 74.2 m-20 -113.18 140.23 48.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.505 1.128 . . . . 0.0 109.314 179.95 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 106' ' ' GLN . . . . . . . . . . . . . 9.3 tt0 -109.52 119.55 39.76 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.455 1.097 . . . . 0.0 110.281 -179.955 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 40.6 ttt85 -112.49 116.71 30.7 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.138 . . . . 0.0 110.278 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 17.3 t . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.118 . . . . 0.0 109.987 -179.989 . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.276 0 CA-C-O 120.503 0.192 . . . . 0.0 111.009 . . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 79.3 t -130.35 144.07 39.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 0.0 109.296 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 61.1 m-20 -42.9 143.23 0.76 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.513 1.133 . . . . 0.0 109.328 179.953 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 8.9 mt -106.8 -69.03 0.85 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.494 1.121 . . . . 0.0 109.319 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 106.07 -60.86 0.36 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.545 1.153 . . . . 0.0 110.962 179.975 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . 0.465 ' C ' ' CD2' ' A' ' 6' ' ' LEU . 0.0 OUTLIER -63.26 -16.39 60.11 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 0.758 . . . . 0.0 109.292 -179.998 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -67.01 -50.47 62.07 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.479 1.112 . . . . 0.0 109.994 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.69 -30.3 69.78 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.54 1.15 . . . . 0.0 110.299 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 77.6 t -69.9 -45.52 76.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.539 1.15 . . . . 0.0 109.293 179.991 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 6.3 t0 -65.76 -36.83 84.67 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.537 1.148 . . . . 0.0 109.301 -179.942 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 30.4 t0 -65.56 -47.58 75.34 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.109 . . . . 0.0 109.308 179.943 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -58.27 -49.03 78.54 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.472 1.108 . . . . 0.0 109.29 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 54.0 t -57.93 -38.77 68.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.123 . . . . 0.0 109.279 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.48 -42.16 96.05 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.117 . . . . 0.0 109.32 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -67.17 -17.25 64.76 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 0.0 109.305 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -91.41 -17.07 26.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.547 1.155 . . . . 0.0 109.33 179.976 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 3.4 m-70 -121.68 95.73 47.78 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 109.583 179.946 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 134.46 17.86 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.537 1.809 . . . . 0.0 111.006 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -176.2 57.82 0.11 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.48 1.112 . . . . 0.0 111.022 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 5.4 mp -51.09 -51.59 51.88 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.518 0.776 . . . . 0.0 109.247 -179.971 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -71.06 -36.11 64.37 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.535 1.147 . . . . 0.0 111.017 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 1.6 mm-40 -64.15 -49.09 73.48 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.491 0.76 . . . . 0.0 110.243 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 6.6 m-85 -69.65 -40.6 76.39 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.507 1.129 . . . . 0.0 110.937 -179.944 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -65.65 -30.06 70.71 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.128 . . . . 0.0 109.255 -179.946 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -72.55 -49.1 34.97 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.434 1.084 . . . . 0.0 109.302 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 7.8 t -64.32 -29.23 70.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.536 1.147 . . . . 0.0 108.309 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -71.14 -53.2 15.36 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.538 1.149 . . . . 0.0 110.326 179.963 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 55.8 p -61.32 -38.03 85.39 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.129 . . . . 0.0 109.989 -180.0 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -62.22 -49.28 76.4 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.544 1.153 . . . . 0.0 109.609 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -54.66 -51.68 64.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 109.262 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 1.7 t80 -61.82 -34.89 76.75 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.105 . . . . 0.0 110.992 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 32' ' ' MET . . . . . . . . . . . . . 2.7 tpp -60.39 -45.68 92.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 0.0 110.979 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 2.3 mtmt -66.06 -47.5 74.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 109.275 -179.957 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -54.5 -53.09 40.67 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.506 1.129 . . . . 0.0 111.022 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 7.8 p -62.46 -32.89 56.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.472 0.748 . . . . 0.0 109.306 179.965 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -58.8 -48.21 82.07 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.488 1.118 . . . . 0.0 111.002 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 8.1 m -69.54 -36.59 76.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.127 . . . . 0.0 110.395 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 2.1 m-85 -61.23 -56.1 24.47 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.534 1.146 . . . . 0.0 110.964 -179.97 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 11.0 p -63.48 -35.35 72.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 109.3 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 96.2 m -82.61 7.35 14.93 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 110.372 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -70.25 -19.1 75.58 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.449 1.093 . . . . 0.0 110.974 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 19.7 m -157.81 39.65 0.28 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 0.759 . . . . 0.0 110.449 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -72.31 -20.95 79.51 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.511 1.132 . . . . 0.0 111.023 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -55.18 -46.36 75.8 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 0.757 . . . . 0.0 110.96 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -50.92 -51.31 53.34 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.529 1.143 . . . . 0.0 109.326 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 10.1 m-85 -60.63 -36.45 78.65 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.541 1.15 . . . . 0.0 111.043 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -68.74 -33.94 76.86 Favored Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.518 1.136 . . . . 0.0 111.041 179.953 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -67.77 -49.65 61.3 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.453 0.737 . . . . 0.0 109.274 -179.954 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 1.1 tp-100 -65.93 -33.96 77.02 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.507 1.129 . . . . 0.0 110.311 -179.974 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 1.6 mtp -66.63 -48.17 70.28 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.134 . . . . 0.0 111.024 179.971 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 13.5 t80 -64.43 -36.37 83.94 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.547 1.154 . . . . 0.0 111.037 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 70.9 mt -65.13 -46.44 91.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.515 1.134 . . . . 0.0 109.307 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 18.2 pt20 -77.48 -14.04 59.78 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.5 1.125 . . . . 0.0 110.249 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 1.7 ttm180 -65.2 -9.68 25.41 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.536 1.147 . . . . 0.0 110.311 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -82.76 4.98 22.98 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.487 1.117 . . . . 0.0 109.235 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 56' ' ' PHE . . . . . . . . . . . . . 2.4 m-85 -71.72 145.66 89.95 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.467 1.104 . . . . 0.0 110.965 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 -1.94 11.89 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.513 1.796 . . . . 0.0 110.993 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 58' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -100.45 160.26 27.43 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.505 1.128 . . . . 0.0 111.01 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 59' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 -46.56 0.23 Allowed 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.518 1.799 . . . . 0.0 110.97 -179.983 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 4.3 mm? -114.13 138.15 50.8 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.283 -179.993 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 61' ' ' GLN . . . . . . . . . . . . . 7.3 mp0 -89.86 157.3 17.96 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.48 1.113 . . . . 0.0 110.284 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 62' ' ' TRP . . . . . 0.445 ' O ' ' CG2' ' A' ' 66' ' ' VAL . 5.3 t-105 -62.96 -40.92 99.15 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.141 . . . . 0.0 107.973 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 29.6 t -66.93 -50.58 61.92 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 110.029 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 20.7 tp -63.04 -44.24 96.44 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.263 -179.96 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 11.1 tp -60.2 -35.1 74.64 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.534 1.146 . . . . 0.0 109.295 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 66' ' ' VAL . . . . . 0.502 ' O ' ' CB ' ' A' ' 70' ' ' ALA . 34.2 t -72.2 -34.47 49.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 0.0 109.307 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.29 -29.85 63.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 109.257 -179.962 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 24.8 t -76.86 -53.11 15.57 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.533 1.146 . . . . 0.0 109.292 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 70.0 t -63.0 -50.24 80.36 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.493 1.121 . . . . 0.0 109.308 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . 0.502 ' CB ' ' O ' ' A' ' 66' ' ' VAL . . . -66.97 -33.02 74.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 109.334 179.969 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 71' ' ' GLY . . . . . 0.488 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -68.93 -34.82 77.75 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.442 1.089 . . . . 0.0 111.047 179.92 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -71.02 -53.06 16.08 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.536 0.786 . . . . 0.0 110.02 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 61.8 t -61.31 -50.42 80.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.104 . . . . 0.0 109.333 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 74' ' ' VAL . . . . . 0.502 ' CG1' ' O ' ' A' ' 70' ' ' ALA . 4.9 p -62.63 -30.56 49.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 109.325 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 75' ' ' SER . . . . . 0.488 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 1.8 m -65.33 -43.9 89.49 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 110.051 179.936 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 3.3 m-85 -66.18 -51.34 58.64 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.484 1.115 . . . . 0.0 110.994 -179.983 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -60.31 -49.09 82.42 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.487 1.117 . . . . 0.0 111.016 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 2.9 p -65.79 -30.34 49.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.505 0.768 . . . . 0.0 109.284 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 79' ' ' THR . . . . . 0.475 ' CB ' ' O ' ' A' ' 75' ' ' SER . 1.4 m -68.53 -36.24 78.57 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.511 1.132 . . . . 0.0 110.443 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 23.8 mtt180 -72.38 -44.24 62.8 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.554 1.159 . . . . 0.0 110.271 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 53.5 t -67.57 -39.75 82.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 0.0 109.287 -179.95 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . 0.501 ' O ' ' CB ' ' A' ' 86' ' ' CYS . 5.5 tt0 -73.11 -27.9 61.96 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.145 . . . . 0.0 110.307 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -68.85 -51.05 44.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.536 1.148 . . . . 0.0 109.977 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -65.34 -48.92 71.33 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.493 1.121 . . . . 0.0 110.309 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -62.05 -35.8 79.69 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.456 1.097 . . . . 0.0 109.298 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 86' ' ' CYS . . . . . 0.501 ' CB ' ' O ' ' A' ' 82' ' ' GLU . 9.9 t -64.89 -40.86 95.76 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 108.334 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 4.9 m120 -60.27 -49.92 75.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.54 1.15 . . . . 0.0 109.304 -179.97 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 1.9 m-20 -60.63 -44.78 95.97 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.475 1.109 . . . . 0.0 109.242 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 6.3 tp -57.38 -40.04 77.35 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.495 1.122 . . . . 0.0 109.327 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 90' ' ' TRP . . . . . 0.504 ' CH2' ' HG3' ' A' ' 94' ' ' GLU . 1.5 t-105 -61.11 -48.18 82.87 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.528 1.142 . . . . 0.0 108.039 179.959 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -53.5 -43.01 67.91 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.477 1.111 . . . . 0.0 109.27 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 2.4 m-85 -65.01 -49.3 70.75 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 0.0 111.014 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -54.82 -39.63 68.72 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 0.0 109.296 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 94' ' ' GLU . . . . . 0.504 ' HG3' ' CH2' ' A' ' 90' ' ' TRP . 5.1 tt0 -61.83 -15.39 41.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.425 1.078 . . . . 0.0 110.342 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 92.7 m -95.8 12.74 28.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 110.424 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 73.76 23.75 75.94 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.491 1.12 . . . . 0.0 111.006 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 3.9 tm0? -47.66 173.03 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 0.758 . . . . 0.0 110.267 -179.948 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 98' ' ' LEU . . . . . 0.463 ' CD2' ' HD2' ' A' ' 99' ' ' PRO . 0.2 OUTLIER -56.09 147.77 43.66 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.119 . . . . 0.0 109.273 179.995 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 99' ' ' PRO . . . . . 0.463 ' HD2' ' CD2' ' A' ' 98' ' ' LEU . 18.2 Cg_endo -75.07 -162.69 0.16 Allowed 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.543 1.812 . . . . 0.0 110.967 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -146.67 141.13 26.53 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.52 1.137 . . . . 0.0 109.313 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 9.7 t0 -48.77 159.36 0.25 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 0.0 109.301 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 1.3 ttt180 -169.27 121.52 0.75 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 110.292 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 1.2 t -116.23 145.66 42.96 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.53 1.144 . . . . 0.0 109.968 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 3.2 m -155.11 154.58 32.59 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.483 1.115 . . . . 0.0 110.396 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 105' ' ' ASP . . . . . . . . . . . . . 6.9 t0 178.49 149.68 0.23 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 0.0 109.285 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 106' ' ' GLN . . . . . . . . . . . . . 3.6 tm0? 61.16 168.11 0.1 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.497 1.123 . . . . 0.0 110.272 179.961 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 31.6 ttt180 -132.24 119.41 20.79 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.112 . . . . 0.0 110.298 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 24.2 p . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.501 1.125 . . . . 0.0 109.994 -179.996 . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.286 0 CA-C-O 120.472 0.177 . . . . 0.0 110.992 . . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 15.4 m -100.96 144.88 12.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.511 1.132 . . . . 0.0 109.328 179.957 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 1.9 t-20 -124.46 -56.09 1.62 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.533 1.146 . . . . 0.0 109.273 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -131.72 72.05 1.49 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.52 1.138 . . . . 0.0 109.312 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -160.43 -85.82 0.06 OUTLIER Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.521 1.138 . . . . 0.0 111.022 -179.955 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 2.6 mm? -63.3 -37.67 88.16 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.54 0.788 . . . . 0.0 109.318 179.971 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 31.5 p -68.12 -42.17 80.62 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.559 1.162 . . . . 0.0 110.037 179.983 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 5.5 ttt180 -63.58 -35.96 82.24 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.529 1.143 . . . . 0.0 110.289 179.963 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . 0.44 ' O ' ' CG2' ' A' ' 13' ' ' VAL . 3.3 t -71.11 -39.26 73.92 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.528 1.143 . . . . 0.0 109.312 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 2.0 t70 -68.16 -32.06 72.06 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.511 1.132 . . . . 0.0 109.315 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 10.0 t0 -68.32 -55.91 10.42 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.438 1.086 . . . . 0.0 109.262 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -56.48 -47.93 78.21 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 109.307 179.962 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . 0.44 ' CG2' ' O ' ' A' ' 9' ' ' VAL . 76.5 t -57.57 -39.0 67.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.468 1.105 . . . . 0.0 109.307 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -63.91 -39.33 93.93 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.55 1.156 . . . . 0.0 109.326 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -67.68 -29.03 68.21 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.128 . . . . 0.0 109.329 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 30.6 mttm -85.72 -32.46 21.9 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.099 . . . . 0.0 109.316 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . 0.423 ' N ' ' O ' ' A' ' 13' ' ' VAL . 0.3 OUTLIER -130.87 93.25 31.72 Favored Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.513 1.133 . . . . 0.0 109.582 -179.955 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 142.08 27.57 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.487 1.783 . . . . 0.0 111.024 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -164.37 -69.03 0.02 OUTLIER Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.481 1.113 . . . . 0.0 111.053 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 1.7 tp -85.04 -58.97 2.48 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.501 0.765 . . . . 0.0 109.267 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' GLY . . . . . 0.457 ' CA ' HD13 ' A' ' 93' ' ' LEU . . . -54.48 -34.94 55.57 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.52 1.138 . . . . 0.0 110.974 -179.953 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -66.75 -39.84 88.05 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.492 0.76 . . . . 0.0 110.277 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 29.1 t80 -71.08 -42.54 69.23 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.456 1.097 . . . . 0.0 111.005 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -64.41 -51.83 61.21 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 109.31 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -62.96 -39.56 95.03 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.528 1.142 . . . . 0.0 109.283 -179.969 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 43.5 t -65.48 -29.0 69.61 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.493 1.121 . . . . 0.0 108.277 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -69.64 -55.31 10.39 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 110.314 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 37.5 t -58.38 -36.1 72.99 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.469 1.105 . . . . 0.0 110.0 179.965 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -67.37 -43.78 80.56 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.565 -179.956 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -56.5 -48.44 77.18 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.457 1.098 . . . . 0.0 109.245 -179.947 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 9.4 t80 -59.09 -49.53 77.52 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.51 1.131 . . . . 0.0 110.963 -179.969 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 32' ' ' MET . . . . . . . . . . . . . 7.8 tmm? -58.53 -40.94 84.32 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.553 1.158 . . . . 0.0 111.034 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 29.1 mttt -65.72 -41.38 92.34 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.478 1.112 . . . . 0.0 109.299 179.97 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -56.72 -53.16 45.97 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.482 1.114 . . . . 0.0 110.95 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 12.2 p -61.34 -37.4 77.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.511 0.771 . . . . 0.0 109.333 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -59.71 -48.01 83.36 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.491 1.119 . . . . 0.0 110.994 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 18.5 m -64.82 -36.64 84.97 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.478 1.111 . . . . 0.0 110.406 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 2.0 t80 -64.53 -37.17 86.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.493 1.121 . . . . 0.0 110.985 -179.974 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 58.1 t -74.08 -35.69 42.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.548 1.155 . . . . 0.0 109.273 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 78.8 m -82.16 7.08 14.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.147 . . . . 0.0 110.432 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -70.0 -12.68 68.64 Favored Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.48 1.112 . . . . 0.0 111.017 -179.963 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 42.9 m -88.89 40.39 0.97 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.458 0.74 . . . . 0.0 110.411 179.993 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . 0.438 ' O ' ' N ' ' A' ' 46' ' ' PHE . . . -70.81 -23.63 77.73 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.536 1.147 . . . . 0.0 111.023 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 44' ' ' MET . . . . . 0.405 ' C ' ' O ' ' A' ' 43' ' ' GLY . 0.0 OUTLIER -37.13 -49.09 0.87 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 0.756 . . . . 0.0 111.009 179.951 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -56.12 -49.8 72.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 109.339 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . 0.438 ' N ' ' O ' ' A' ' 43' ' ' GLY . 78.2 m-85 -62.82 -30.4 71.46 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.447 1.092 . . . . 0.0 110.935 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -64.1 -54.07 32.71 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.503 1.127 . . . . 0.0 110.974 -179.957 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -59.71 -48.38 81.92 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.508 0.77 . . . . 0.0 109.265 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 1.6 tt0 -55.85 -48.28 75.79 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.452 1.095 . . . . 0.0 110.284 -179.957 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 50' ' ' MET . . . . . 0.4 ' SD ' ' O ' ' A' ' 46' ' ' PHE . 0.0 OUTLIER -61.48 -43.84 98.14 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.537 1.148 . . . . 0.0 110.997 -179.983 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -56.16 -42.44 77.04 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 0.0 111.0 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 42.7 mt -69.53 -36.72 72.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.505 1.128 . . . . 0.0 109.252 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -73.0 -18.68 61.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.131 . . . . 0.0 110.299 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -71.8 -4.64 28.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.119 . . . . 0.0 110.34 179.971 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 19.0 mttt -82.78 -10.83 58.69 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.455 1.097 . . . . 0.0 109.285 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 56' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -94.64 135.73 23.71 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 0.0 111.003 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.06 81.75 2.16 Favored 'Trans proline' 0 C--N 1.361 1.194 0 O-C-N 124.462 1.77 . . . . 0.0 111.003 -179.973 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 58' ' ' TYR . . . . . 0.562 ' CD2' ' HD2' ' A' ' 59' ' ' PRO . 0.2 OUTLIER -114.37 152.74 46.32 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.501 1.125 . . . . 0.0 110.997 -179.999 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 59' ' ' PRO . . . . . 0.562 ' HD2' ' CD2' ' A' ' 58' ' ' TYR . 18.4 Cg_endo -74.99 -27.83 9.71 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.556 1.819 . . . . 0.0 111.007 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 2.5 mm? -85.81 144.23 27.84 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.438 1.087 . . . . 0.0 109.282 -179.957 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 61' ' ' GLN . . . . . 0.494 ' O ' ' CB ' ' A' ' 65' ' ' LEU . 1.8 tt0 -87.62 159.58 18.5 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 0.0 110.303 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 62' ' ' TRP . . . . . . . . . . . . . 49.9 p-90 -69.69 -34.28 73.72 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.485 1.115 . . . . 0.0 107.999 -179.963 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 63' ' ' SER . . . . . 0.429 ' O ' ' CB ' ' A' ' 67' ' ' ALA . 16.7 t -71.98 -45.09 62.26 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 110.042 179.944 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -74.16 -32.66 63.2 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 0.0 109.257 -179.965 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 65' ' ' LEU . . . . . 0.494 ' CB ' ' O ' ' A' ' 61' ' ' GLN . 1.7 tp -70.34 -46.21 64.61 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.538 1.149 . . . . 0.0 109.312 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 66' ' ' VAL . . . . . 0.499 ' O ' ' CB ' ' A' ' 70' ' ' ALA . 2.2 p -72.28 -33.06 44.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 0.0 109.318 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . 0.429 ' CB ' ' O ' ' A' ' 63' ' ' SER . . . -73.32 -29.82 62.94 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.499 1.124 . . . . 0.0 109.284 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 3.0 t -78.14 -52.63 15.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.527 1.142 . . . . 0.0 109.253 -179.947 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 77.6 t -62.97 -50.23 80.43 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.543 1.152 . . . . 0.0 109.284 -179.968 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . 0.499 ' CB ' ' O ' ' A' ' 66' ' ' VAL . . . -69.3 -31.71 70.38 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.514 1.134 . . . . 0.0 109.308 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . -65.61 -45.35 89.92 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.495 1.122 . . . . 0.0 110.949 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -69.33 -47.63 63.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.447 0.734 . . . . 0.0 110.007 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 25.1 t -57.77 -48.55 83.35 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.492 1.12 . . . . 0.0 109.303 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 74' ' ' VAL . . . . . 0.444 ' O ' ' CG1' ' A' ' 78' ' ' VAL . 19.0 t -67.72 -30.69 49.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.529 1.143 . . . . 0.0 109.268 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 75' ' ' SER . . . . . 0.498 ' O ' ' CB ' ' A' ' 79' ' ' THR . 2.8 t -64.9 -49.07 71.89 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 1.124 . . . . 0.0 110.024 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 0.9 OUTLIER -67.05 -51.07 59.22 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.111 . . . . 0.0 110.975 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -57.65 -49.15 76.3 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.495 1.122 . . . . 0.0 110.977 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 78' ' ' VAL . . . . . 0.462 ' O ' ' CG ' ' A' ' 82' ' ' GLU . 2.5 p -69.92 -24.36 26.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.558 0.799 . . . . 0.0 109.305 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 79' ' ' THR . . . . . 0.51 ' O ' ' CB ' ' A' ' 83' ' ' SER . 1.1 m -70.78 -36.6 73.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.467 1.105 . . . . 0.0 110.418 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 4.2 ttt180 -76.84 -44.18 33.35 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 110.286 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 92.8 t -66.9 -43.03 89.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.13 . . . . 0.0 109.287 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . 0.502 ' O ' ' CB ' ' A' ' 86' ' ' CYS . 0.0 OUTLIER -74.23 -28.42 61.23 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.53 1.144 . . . . 0.0 110.251 -179.97 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 83' ' ' SER . . . . . 0.51 ' CB ' ' O ' ' A' ' 79' ' ' THR . 2.7 t -66.01 -48.49 70.97 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 110.013 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -70.17 -49.92 45.57 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.454 1.096 . . . . 0.0 110.314 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 8.0 mttp -59.77 -32.5 70.65 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 109.352 179.938 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 86' ' ' CYS . . . . . 0.502 ' CB ' ' O ' ' A' ' 82' ' ' GLU . 15.7 t -70.98 -41.66 70.7 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.135 . . . . 0.0 108.3 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 21.0 t-20 -56.89 -49.07 76.65 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.476 1.11 . . . . 0.0 109.354 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 8.5 m-20 -68.52 -41.07 80.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 0.0 109.275 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 2.1 mp -56.03 -40.12 72.96 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.577 1.173 . . . . 0.0 109.318 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -69.86 -43.12 72.54 Favored 'General case' 0 C--N 1.325 -0.473 0 N-CA-C 108.007 -1.108 . . . . 0.0 108.007 179.953 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -54.63 -42.56 71.37 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 1.124 . . . . 0.0 109.329 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 92' ' ' PHE . . . . . 0.43 ' O ' ' N ' ' A' ' 96' ' ' GLY . 7.1 m-85 -74.3 -42.52 59.39 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 111.011 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 93' ' ' LEU . . . . . 0.457 HD13 ' CA ' ' A' ' 21' ' ' GLY . 0.6 OUTLIER -57.75 -35.51 70.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.48 1.113 . . . . 0.0 109.295 -179.987 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 3.4 tt0 -52.19 -33.94 43.05 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.504 1.128 . . . . 0.0 110.257 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 95' ' ' THR . . . . . 0.446 ' CG2' ' HB2' ' A' ' 97' ' ' GLN . 8.3 t -107.66 -15.73 14.51 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.481 1.113 . . . . 0.0 110.396 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 96' ' ' GLY . . . . . 0.43 ' N ' ' O ' ' A' ' 92' ' ' PHE . . . 83.44 22.93 55.54 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.474 1.109 . . . . 0.0 110.986 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 97' ' ' GLN . . . . . 0.446 ' HB2' ' CG2' ' A' ' 95' ' ' THR . 3.8 tt0 -73.54 146.99 44.39 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.518 0.776 . . . . 0.0 110.284 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -67.5 149.35 98.39 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.142 . . . . 0.0 109.298 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 99' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.0 173.18 14.95 Favored 'Trans proline' 0 C--N 1.359 1.13 0 O-C-N 124.519 1.799 . . . . 0.0 110.989 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -68.03 131.03 44.72 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.141 . . . . 0.0 109.271 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 13.3 t0 69.94 170.39 0.31 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.126 . . . . 0.0 109.318 -179.975 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -178.12 167.35 1.99 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.504 1.128 . . . . 0.0 110.252 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 63.29 159.95 0.09 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 1.139 . . . . 0.0 109.954 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 19.2 m 60.68 106.36 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.556 1.16 . . . . 0.0 110.385 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 105' ' ' ASP . . . . . . . . . . . . . 26.7 t0 -167.0 102.56 0.54 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 109.273 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 106' ' ' GLN . . . . . . . . . . . . . 18.7 mm-40 -75.79 156.64 34.34 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 110.283 179.983 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -165.13 137.05 4.24 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.138 . . . . 0.0 110.271 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 45.1 t . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 110.041 179.989 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 4.1 m . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.978 -0.379 . . . . 0.0 109.978 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 4.8 mtp180 -69.82 -31.15 68.89 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 110.297 179.953 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 9' ' ' VAL . . . . . 0.824 ' O ' HG23 ' A' ' 13' ' ' VAL . 78.1 t -67.55 -45.92 84.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.531 1.144 . . . . 0.0 109.287 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -65.55 -39.59 91.88 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.516 1.135 . . . . 0.0 109.308 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -64.16 -45.76 87.03 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.444 1.09 . . . . 0.0 109.285 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -58.47 -42.37 87.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.462 1.101 . . . . 0.0 109.304 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 13' ' ' VAL . . . . . 0.824 HG23 ' O ' ' A' ' 9' ' ' VAL . 90.1 t -63.0 -42.68 97.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 109.274 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -58.87 -40.99 86.01 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.512 1.133 . . . . 0.0 109.298 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -65.59 -21.94 66.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.141 . . . . 0.0 109.289 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.441 1.088 . . . . 0.0 109.302 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 108.3 -1.0 . . . . 0.0 108.3 . . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 4.5 tp60 -71.95 -55.11 8.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.441 1.088 . . . . 0.0 110.272 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 91.7 p -64.63 -26.14 68.26 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 110.028 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 1.8 t-80 -71.36 -48.86 47.54 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.482 1.114 . . . . 0.0 109.612 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -58.8 -52.03 67.46 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.462 1.101 . . . . 0.0 109.27 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 31' ' ' PHE . . . . . 0.594 ' O ' HG23 ' A' ' 35' ' ' VAL . 17.7 t80 -57.64 -45.72 85.1 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.484 1.115 . . . . 0.0 110.958 -179.961 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 32' ' ' MET . . . . . . . . . . . . . 25.9 ttt -64.82 -31.07 72.13 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.521 1.138 . . . . 0.0 110.98 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 2.6 tttp -66.77 -48.95 67.48 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 0.0 109.306 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -62.04 -41.07 99.66 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.505 1.128 . . . . 0.0 110.995 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 35' ' ' VAL . . . . . 0.594 HG23 ' O ' ' A' ' 31' ' ' PHE . 86.5 t -64.61 -37.43 80.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.488 0.757 . . . . 0.0 109.289 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 36' ' ' PHE . . . . . 0.403 ' HA ' HG12 ' A' ' 39' ' ' VAL . 16.3 t80 -66.47 -40.39 89.33 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.121 . . . . 0.0 111.037 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 37' ' ' THR . . . . . 0.424 ' HA ' HG22 ' A' ' 40' ' ' THR . 3.5 p -68.73 -35.63 77.37 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 110.38 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 44.9 t80 -71.49 -53.95 12.21 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.534 1.146 . . . . 0.0 110.981 -179.954 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 0.44 HG12 ' O ' ' A' ' 35' ' ' VAL . 13.6 p -55.81 -42.1 68.99 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.484 1.115 . . . . 0.0 109.315 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 40' ' ' THR . . . . . 0.424 HG22 ' HA ' ' A' ' 37' ' ' THR . 1.6 t . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 110.403 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.021 0 N-CA-C 110.985 -0.846 . . . . 0.0 110.985 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -40.95 -49.1 3.25 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 0.766 . . . . 0.0 110.995 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -52.16 -51.08 60.19 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.532 1.145 . . . . 0.0 109.284 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 1.9 m-85 -62.7 -28.74 70.15 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.458 1.099 . . . . 0.0 111.029 180.0 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -66.26 -46.8 76.5 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.495 1.122 . . . . 0.0 111.005 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 13.0 tp -65.51 -49.11 70.2 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.521 0.777 . . . . 0.0 109.296 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 49' ' ' GLN . . . . . 0.468 ' O ' HG22 ' A' ' 52' ' ' ILE . 0.0 OUTLIER -58.49 -36.7 74.18 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.466 1.104 . . . . 0.0 110.341 179.998 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 2.5 ttt -67.01 -47.03 72.7 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.526 1.141 . . . . 0.0 111.021 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 53.6 t80 -58.03 -43.2 86.65 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.514 1.133 . . . . 0.0 110.987 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 52' ' ' ILE . . . . . 0.487 HD13 ' O ' ' A' ' 52' ' ' ILE . 0.1 OUTLIER -74.02 -31.1 29.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.136 . . . . 0.0 109.346 179.969 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 53' ' ' GLN . . . . . 0.411 ' NE2' ' HB3' ' A' ' 62' ' ' TRP . 24.0 mm-40 -73.92 -21.15 60.16 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.138 . . . . 0.0 110.281 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 3.0 ttt85 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.466 1.104 . . . . 0.0 110.281 179.989 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 62' ' ' TRP . . . . . 0.411 ' HB3' ' NE2' ' A' ' 53' ' ' GLN . 22.0 t90 . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 108.012 -1.107 . . . . 0.0 108.012 . . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -71.94 -38.47 69.81 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 110.019 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 64' ' ' LEU . . . . . 0.811 ' O ' HG23 ' A' ' 68' ' ' VAL . 16.5 tp -73.85 -35.39 64.79 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 109.309 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -69.2 -43.72 73.57 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 0.0 109.271 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 66' ' ' VAL . . . . . 0.599 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 0.8 OUTLIER -72.17 -33.34 46.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.531 1.144 . . . . 0.0 109.296 -179.982 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.31 -29.66 62.85 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.105 . . . . 0.0 109.289 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 68' ' ' VAL . . . . . 0.811 HG23 ' O ' ' A' ' 64' ' ' LEU . 36.6 t -77.62 -52.65 15.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.515 1.134 . . . . 0.0 109.308 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 19.9 t -63.27 -50.34 79.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 109.273 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 70' ' ' ALA . . . . . 0.638 ' O ' HG23 ' A' ' 74' ' ' VAL . . . -68.06 -32.88 73.54 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.148 . . . . 0.0 109.317 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 71' ' ' GLY . . . . . 0.483 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -68.7 -35.13 79.71 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.482 1.114 . . . . 0.0 111.012 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -71.55 -53.12 14.85 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.465 0.744 . . . . 0.0 109.973 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 93.8 t -60.81 -51.92 67.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.457 1.098 . . . . 0.0 109.275 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 74' ' ' VAL . . . . . 0.638 HG23 ' O ' ' A' ' 70' ' ' ALA . 85.6 t -60.42 -34.31 57.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.482 1.114 . . . . 0.0 109.269 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 75' ' ' SER . . . . . 0.483 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 2.3 m -62.5 -42.55 99.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 110.037 179.952 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 4.6 m-85 -64.96 -51.21 63.05 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 0.0 111.0 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 77' ' ' GLY . . . . . 0.476 ' O ' HG12 ' A' ' 81' ' ' VAL . . . -58.91 -49.32 79.41 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.454 1.096 . . . . 0.0 110.981 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 78' ' ' VAL . . . . . 0.494 ' O ' ' CG ' ' A' ' 82' ' ' GLU . 0.3 OUTLIER -62.83 -31.1 51.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.521 0.777 . . . . 0.0 109.313 -179.99 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 79' ' ' THR . . . . . 0.42 ' O ' ' CB ' ' A' ' 83' ' ' SER . 1.0 OUTLIER -72.91 -30.41 63.89 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.471 1.107 . . . . 0.0 110.381 -179.993 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 1.1 mmt85 -72.72 -44.31 61.87 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.122 . . . . 0.0 110.247 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 81' ' ' VAL . . . . . 0.476 HG12 ' O ' ' A' ' 77' ' ' GLY . 4.4 p -75.51 -35.35 31.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.464 1.103 . . . . 0.0 109.294 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 82' ' ' GLU . . . . . 0.507 ' O ' ' CB ' ' A' ' 86' ' ' CYS . 5.9 mm-40 -73.62 -30.97 63.29 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.534 1.146 . . . . 0.0 110.283 -179.958 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 83' ' ' SER . . . . . 0.42 ' CB ' ' O ' ' A' ' 79' ' ' THR . 8.9 m -75.83 -42.21 50.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.131 . . . . 0.0 110.026 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 11.2 tt0 -66.08 -42.47 89.32 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.475 1.109 . . . . 0.0 110.285 -179.958 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -74.03 -46.05 45.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.445 1.091 . . . . 0.0 109.249 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 86' ' ' CYS . . . . . 0.507 ' CB ' ' O ' ' A' ' 82' ' ' GLU . 44.1 t -59.98 -31.91 70.34 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.492 1.12 . . . . 0.0 108.313 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 36.3 t30 -70.82 -50.09 39.28 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.116 . . . . 0.0 109.305 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 88' ' ' ASN . . . . . 0.435 ' O ' ' CD2' ' A' ' 92' ' ' PHE . 57.0 m-20 -60.53 -33.92 73.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.287 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -73.63 -34.12 64.84 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.527 1.142 . . . . 0.0 109.311 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 3.0 t-105 -64.8 -41.23 95.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 107.996 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -68.4 -44.37 75.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.461 1.1 . . . . 0.0 109.281 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 92' ' ' PHE . . . . . 0.435 ' CD2' ' O ' ' A' ' 88' ' ' ASN . 6.4 m-85 -59.51 -44.89 93.01 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.12 . . . . 0.0 110.982 -179.97 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.508 1.13 . . . . 0.0 109.257 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 6.8 t . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 110.009 -0.367 . . . . 0.0 110.009 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 15.7 ptt180 -64.46 -41.03 96.76 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.571 1.169 . . . . 0.0 110.306 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 9' ' ' VAL . . . . . 0.401 ' O ' HG12 ' A' ' 13' ' ' VAL . 9.3 p -74.72 -29.65 23.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 109.282 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 10' ' ' ASP . . . . . 0.422 ' O ' ' HB2' ' A' ' 14' ' ' ALA . 0.3 OUTLIER -71.02 -33.65 70.54 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.54 1.15 . . . . 0.0 109.297 -179.969 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 20.5 t0 -79.97 -36.21 36.41 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.483 1.114 . . . . 0.0 109.304 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -66.52 -43.91 83.92 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.49 1.119 . . . . 0.0 109.298 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 13' ' ' VAL . . . . . 0.401 HG12 ' O ' ' A' ' 9' ' ' VAL . 10.0 p -73.1 -40.54 58.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.133 . . . . 0.0 109.31 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.422 ' HB2' ' O ' ' A' ' 10' ' ' ASP . . . -61.72 -35.56 78.41 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.136 . . . . 0.0 109.26 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -74.89 -20.82 59.56 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 109.318 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 27.4 tttp . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.538 1.148 . . . . 0.0 109.285 179.98 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 39.0 t . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 108.271 -1.011 . . . . 0.0 108.271 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 3.0 tp-100 -74.11 -44.35 54.17 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.511 1.132 . . . . 0.0 110.308 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 28' ' ' SER . . . . . 0.403 ' O ' ' CB ' ' A' ' 32' ' ' MET . 60.4 p -69.18 -27.94 65.97 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.466 1.104 . . . . 0.0 110.001 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 0.9 OUTLIER -73.86 -48.39 31.45 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.119 . . . . 0.0 109.596 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -57.8 -51.38 69.83 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.485 1.116 . . . . 0.0 109.32 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 2.0 t80 -63.53 -45.2 91.69 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.505 1.128 . . . . 0.0 110.998 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 32' ' ' MET . . . . . 0.503 ' O ' ' CD1' ' A' ' 36' ' ' PHE . 19.0 ttm -60.12 -34.37 73.41 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.49 1.119 . . . . 0.0 111.025 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 33' ' ' LYS . . . . . 0.821 ' O ' HG23 ' A' ' 37' ' ' THR . 3.7 mttp -70.18 -46.77 63.92 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 0.0 109.289 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -59.89 -52.98 49.63 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.518 1.136 . . . . 0.0 110.998 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 0.7 OUTLIER -60.98 -36.52 72.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.522 0.778 . . . . 0.0 109.3 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 36' ' ' PHE . . . . . 0.503 ' CD1' ' O ' ' A' ' 32' ' ' MET . 1.4 m-85 -59.13 -47.97 83.31 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.525 1.14 . . . . 0.0 110.975 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 37' ' ' THR . . . . . 0.821 HG23 ' O ' ' A' ' 33' ' ' LYS . 67.1 p -66.65 -35.96 81.41 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 110.398 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 1.9 t80 -66.82 -41.37 87.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.501 1.126 . . . . 0.0 111.023 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 22.8 t -73.59 -30.02 28.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 109.311 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 0.0 110.397 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.972 0 N-CA-C 111.018 -0.833 . . . . 0.0 111.018 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 6.1 mtt -52.05 -44.7 64.39 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.484 0.756 . . . . 0.0 110.988 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -53.76 -49.61 67.84 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.433 1.083 . . . . 0.0 109.283 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 14.9 m-85 -60.09 -39.5 86.35 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.493 1.121 . . . . 0.0 110.979 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -57.45 -50.39 65.38 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.559 1.162 . . . . 0.0 111.003 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -59.88 -48.99 79.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.474 0.75 . . . . 0.0 109.337 179.957 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 49' ' ' GLN . . . . . 0.55 ' HB3' HD13 ' A' ' 64' ' ' LEU . 0.2 OUTLIER -58.18 -33.69 69.52 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.495 1.122 . . . . 0.0 110.33 179.955 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -69.68 -40.31 76.45 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.5 1.125 . . . . 0.0 111.035 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 4.0 t80 -63.97 -47.03 81.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.13 . . . . 0.0 111.024 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 1.8 tp -71.12 -39.71 74.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 109.305 179.972 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 1.6 tt0 -62.52 -32.21 73.11 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.142 . . . . 0.0 110.301 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 5.1 mtt180 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.129 . . . . 0.0 110.295 -179.975 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 62' ' ' TRP . . . . . 0.548 ' O ' HG23 ' A' ' 66' ' ' VAL . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 107.945 -1.132 . . . . 0.0 107.945 . . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -69.81 -47.56 62.34 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.454 1.096 . . . . 0.0 110.035 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 64' ' ' LEU . . . . . 0.618 ' O ' HG23 ' A' ' 68' ' ' VAL . 0.2 OUTLIER -69.09 -40.88 78.13 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 0.0 109.327 179.945 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -65.44 -37.41 86.81 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.536 1.148 . . . . 0.0 109.268 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 66' ' ' VAL . . . . . 0.554 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 5.2 t -72.02 -33.62 47.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 109.28 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.19 -30.02 63.23 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.454 1.096 . . . . 0.0 109.282 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 68' ' ' VAL . . . . . 0.618 HG23 ' O ' ' A' ' 64' ' ' LEU . 50.9 t -76.95 -53.13 15.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.503 1.127 . . . . 0.0 109.26 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 77.8 t -62.68 -50.04 81.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.473 1.108 . . . . 0.0 109.273 -179.937 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 70' ' ' ALA . . . . . 0.641 ' O ' HG23 ' A' ' 74' ' ' VAL . . . -66.87 -33.87 76.54 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 0.0 109.274 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 71' ' ' GLY . . . . . 0.49 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -68.82 -32.25 73.73 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.541 1.151 . . . . 0.0 111.042 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -73.15 -53.04 11.99 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.54 0.788 . . . . 0.0 109.98 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 57.1 t -62.09 -43.99 98.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.326 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 74' ' ' VAL . . . . . 0.641 HG23 ' O ' ' A' ' 70' ' ' ALA . 69.7 t -68.69 -30.86 48.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 109.312 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 75' ' ' SER . . . . . 0.49 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 2.5 m -67.28 -44.97 77.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.436 1.085 . . . . 0.0 109.979 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 4.2 m-85 -64.69 -51.09 64.32 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.499 1.124 . . . . 0.0 111.007 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 77' ' ' GLY . . . . . 0.498 ' O ' HG12 ' A' ' 81' ' ' VAL . . . -61.63 -49.03 80.81 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.533 1.146 . . . . 0.0 111.008 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 78' ' ' VAL . . . . . 0.55 HG23 ' O ' ' A' ' 74' ' ' VAL . 71.0 t -64.37 -29.35 47.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.508 0.769 . . . . 0.0 109.286 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 79' ' ' THR . . . . . 0.458 ' CB ' ' O ' ' A' ' 75' ' ' SER . 3.1 m -75.01 -30.46 61.14 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.533 1.146 . . . . 0.0 110.389 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 6.5 mmt180 -73.62 -44.07 57.99 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.501 1.126 . . . . 0.0 110.315 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 81' ' ' VAL . . . . . 0.498 HG12 ' O ' ' A' ' 77' ' ' GLY . 7.6 p -76.65 -34.03 23.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.502 1.126 . . . . 0.0 109.242 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 82' ' ' GLU . . . . . 0.499 ' CB ' ' O ' ' A' ' 78' ' ' VAL . 3.7 tt0 -73.68 -36.44 65.3 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.463 1.102 . . . . 0.0 110.278 -179.959 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 83' ' ' SER . . . . . 0.411 ' CB ' ' O ' ' A' ' 79' ' ' THR . 18.0 m -71.45 -46.04 61.05 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.529 1.143 . . . . 0.0 109.984 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -63.32 -42.3 98.99 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.111 . . . . 0.0 110.268 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.01 -27.71 61.09 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.124 . . . . 0.0 109.283 -179.947 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 86' ' ' CYS . . . . . 0.551 ' HB3' ' CZ2' ' A' ' 90' ' ' TRP . 1.9 m -72.32 -38.75 68.61 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.476 1.11 . . . . 0.0 108.283 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 6.7 t-20 -69.12 -48.3 62.87 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.15 . . . . 0.0 109.312 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -62.49 -40.92 98.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.434 1.084 . . . . 0.0 109.277 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 89' ' ' LEU . . . . . 0.432 HD23 ' C ' ' A' ' 89' ' ' LEU . 9.5 tt -62.56 -46.97 85.92 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.483 1.114 . . . . 0.0 109.325 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 90' ' ' TRP . . . . . 0.551 ' CZ2' ' HB3' ' A' ' 86' ' ' CYS . 28.4 m0 -62.43 -37.68 86.78 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.534 1.146 . . . . 0.0 107.993 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -61.61 -39.56 91.7 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.433 1.083 . . . . 0.0 109.309 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 19.1 m-85 -75.03 -34.37 61.88 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.466 1.104 . . . . 0.0 110.963 -179.97 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 2.5 mt . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.135 . . . . 0.0 109.32 -179.987 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 33.9 m . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 110.009 -0.367 . . . . 0.0 110.009 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 16.6 ptt180 -64.79 -41.13 96.06 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.131 . . . . 0.0 110.303 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 57.3 t -64.2 -44.22 97.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.593 1.183 . . . . 0.0 109.309 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 38.0 t0 -64.93 -37.97 89.4 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.477 1.111 . . . . 0.0 109.307 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -63.32 -50.9 68.22 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 0.0 109.311 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -52.79 -51.39 60.92 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.129 . . . . 0.0 109.285 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 69.8 t -58.16 -40.56 77.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.479 1.112 . . . . 0.0 109.317 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -61.24 -39.99 92.36 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.491 1.119 . . . . 0.0 109.274 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -67.43 -22.67 65.51 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 109.327 179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 20.3 mttm . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 109.29 179.992 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 1.8 t . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 108.315 -0.994 . . . . 0.0 108.315 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -72.19 -39.02 68.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.116 . . . . 0.0 110.288 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -68.0 -40.02 83.11 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.535 1.147 . . . . 0.0 110.022 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -65.92 -49.06 69.33 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.133 . . . . 0.0 109.622 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -63.58 -40.13 96.17 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.545 1.153 . . . . 0.0 109.314 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 86.9 t80 -67.25 -34.88 78.38 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.542 1.151 . . . . 0.0 111.042 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 32' ' ' MET . . . . . 0.501 ' O ' ' CB ' ' A' ' 36' ' ' PHE . 2.1 mtt -69.43 -39.68 77.69 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.518 1.136 . . . . 0.0 111.049 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.38 -46.72 66.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.117 . . . . 0.0 109.32 179.927 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 34' ' ' GLY . . . . . 0.602 ' O ' HG22 ' A' ' 37' ' ' THR . . . -62.86 -50.46 63.59 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.545 1.153 . . . . 0.0 111.027 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 0.8 OUTLIER -65.93 -29.87 48.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.5 0.764 . . . . 0.0 109.296 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 36' ' ' PHE . . . . . 0.501 ' CB ' ' O ' ' A' ' 32' ' ' MET . 2.1 t80 -66.73 -46.69 74.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.11 . . . . 0.0 110.968 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 37' ' ' THR . . . . . 0.602 HG22 ' O ' ' A' ' 34' ' ' GLY . 5.6 t -69.37 -33.93 73.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 0.0 110.416 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -71.87 -42.63 66.6 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.456 1.098 . . . . 0.0 111.012 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 0.6 OUTLIER -71.43 -29.92 37.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.466 1.104 . . . . 0.0 109.296 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 6.9 m . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 0.0 110.435 179.967 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 43' ' ' GLY . . . . . 0.425 ' O ' ' N ' ' A' ' 46' ' ' PHE . . . . . . . . 0 CA--C 1.53 0.974 0 N-CA-C 110.978 -0.849 . . . . 0.0 110.978 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -37.1 -48.54 0.82 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 0.763 . . . . 0.0 110.969 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -56.94 -51.04 70.74 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.473 1.108 . . . . 0.0 109.276 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 46' ' ' PHE . . . . . 0.425 ' N ' ' O ' ' A' ' 43' ' ' GLY . 54.6 m-85 -60.97 -31.35 70.93 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.551 1.157 . . . . 0.0 110.997 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -63.86 -54.0 33.87 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.462 1.101 . . . . 0.0 110.961 -179.916 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 16.6 tp -58.48 -47.75 83.03 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.448 0.734 . . . . 0.0 109.335 179.955 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 49' ' ' GLN . . . . . 0.488 ' O ' HG22 ' A' ' 52' ' ' ILE . 28.3 mt-30 -56.32 -41.5 76.13 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.51 1.131 . . . . 0.0 110.32 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -68.66 -34.6 75.98 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.423 1.077 . . . . 0.0 110.98 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 24.9 t80 -65.02 -41.28 95.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.54 1.15 . . . . 0.0 111.003 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 52' ' ' ILE . . . . . 0.488 HG22 ' O ' ' A' ' 49' ' ' GLN . 0.7 OUTLIER -74.07 -34.8 39.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.54 1.15 . . . . 0.0 109.358 179.935 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -77.19 -17.69 58.33 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.493 1.121 . . . . 0.0 110.35 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.107 . . . . 0.0 110.305 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 62' ' ' TRP . . . . . 0.776 ' O ' HG23 ' A' ' 66' ' ' VAL . 20.6 t-105 . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 107.999 -1.111 . . . . 0.0 107.999 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 38.4 m -64.94 -46.55 81.12 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.455 1.097 . . . . 0.0 109.981 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 64' ' ' LEU . . . . . 0.813 ' O ' HG23 ' A' ' 68' ' ' VAL . 3.1 mt -68.32 -38.34 81.47 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.507 1.13 . . . . 0.0 109.333 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 8.8 tt -65.36 -37.85 88.31 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.486 1.117 . . . . 0.0 109.274 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 66' ' ' VAL . . . . . 0.776 HG23 ' O ' ' A' ' 62' ' ' TRP . 59.4 t -72.3 -34.4 49.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.467 1.104 . . . . 0.0 109.298 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.48 -29.48 62.54 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.5 1.125 . . . . 0.0 109.278 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 68' ' ' VAL . . . . . 0.813 HG23 ' O ' ' A' ' 64' ' ' LEU . 79.3 t -77.08 -52.52 16.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.529 1.143 . . . . 0.0 109.318 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 56.1 t -63.9 -50.47 77.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 109.286 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 70' ' ' ALA . . . . . 0.63 ' O ' HG23 ' A' ' 74' ' ' VAL . . . -67.01 -33.52 75.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.489 1.118 . . . . 0.0 109.287 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 71' ' ' GLY . . . . . 0.503 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -69.16 -34.5 75.79 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.515 1.134 . . . . 0.0 111.021 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 1.3 t -70.73 -52.93 17.69 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 0.76 . . . . 0.0 109.947 -179.969 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 66.3 t -62.13 -51.08 76.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 109.326 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 74' ' ' VAL . . . . . 0.63 HG23 ' O ' ' A' ' 70' ' ' ALA . 79.7 t -60.81 -32.05 51.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.483 1.114 . . . . 0.0 109.228 -179.958 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 75' ' ' SER . . . . . 0.503 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 3.4 t -67.21 -40.59 86.46 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.503 1.127 . . . . 0.0 110.029 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 3.3 m-85 -64.74 -51.12 64.02 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 110.963 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -63.96 -49.1 69.87 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.53 1.144 . . . . 0.0 111.019 -179.959 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 30.2 t -61.53 -36.2 71.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.516 0.774 . . . . 0.0 109.353 179.957 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 79' ' ' THR . . . . . 0.48 ' CB ' ' O ' ' A' ' 75' ' ' SER . 13.1 m -71.26 -30.45 66.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 0.0 110.397 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.96 -44.17 70.06 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.138 . . . . 0.0 110.325 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 22.1 m -73.71 -43.28 54.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 109.27 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -66.07 -31.77 72.85 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 110.337 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 83' ' ' SER . . . . . 0.411 ' CB ' ' O ' ' A' ' 79' ' ' THR . 31.4 t -70.99 -52.5 19.33 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 110.019 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -55.9 -43.55 77.4 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.449 1.093 . . . . 0.0 110.314 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 10.7 mttp -73.04 -31.33 64.36 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.523 1.14 . . . . 0.0 109.333 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 1.2 m -65.24 -40.94 94.68 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.459 1.099 . . . . 0.0 108.331 179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -68.64 -45.98 70.41 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.476 1.11 . . . . 0.0 109.287 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 1.6 m-20 -59.61 -40.41 87.43 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.523 1.139 . . . . 0.0 109.338 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -67.13 -37.01 83.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.523 1.14 . . . . 0.0 109.279 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 16.3 t-105 -68.2 -35.61 78.25 Favored 'General case' 0 C--N 1.326 -0.449 0 N-CA-C 108.03 -1.1 . . . . 0.0 108.03 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -66.67 -43.61 84.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.122 . . . . 0.0 109.29 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 5.1 m-85 -66.21 -48.51 70.39 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.558 1.161 . . . . 0.0 110.983 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 1.8 tt . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.451 1.094 . . . . 0.0 109.301 -179.99 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.454 -0.262 0 N-CA-C 109.96 -0.385 . . . . 0.0 109.96 . . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 4.1 ttt-85 -62.52 -45.73 91.66 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 110.359 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 60.2 t -61.55 -41.58 90.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 109.301 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 8.3 t0 -64.39 -39.11 93.22 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.474 1.109 . . . . 0.0 109.293 -180.0 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -63.81 -52.9 58.11 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.465 1.103 . . . . 0.0 109.311 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -51.22 -52.51 43.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 0.0 109.349 179.963 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 54.0 t -56.34 -41.09 70.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.514 1.134 . . . . 0.0 109.307 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -61.21 -40.8 95.32 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.137 . . . . 0.0 109.29 -179.971 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -68.54 -20.74 64.56 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 0.0 109.285 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 7.0 mttt . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.517 1.136 . . . . 0.0 109.323 179.992 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 13.2 t . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 108.29 -1.004 . . . . 0.0 108.29 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.509 ' HG3' ' CD2' ' A' ' 90' ' ' TRP . 18.3 tm0? -77.11 -32.07 56.26 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.519 1.137 . . . . 0.0 110.304 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 63.9 p -69.0 -44.88 71.91 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.526 1.141 . . . . 0.0 110.053 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 1.4 t-80 -68.21 -49.1 63.03 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.139 . . . . 0.0 109.625 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -61.74 -35.12 77.17 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 0.0 109.26 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 31' ' ' PHE . . . . . 0.5 ' CB ' ' O ' ' A' ' 27' ' ' GLN . 25.3 t80 -73.17 -36.22 66.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.5 1.125 . . . . 0.0 110.969 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 32' ' ' MET . . . . . 0.649 ' O ' HG12 ' A' ' 35' ' ' VAL . 2.0 ttt -62.96 -53.17 58.12 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.511 1.132 . . . . 0.0 110.981 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -64.24 -45.24 89.04 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.535 1.147 . . . . 0.0 109.329 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -54.86 -51.94 49.75 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.479 1.112 . . . . 0.0 110.971 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 35' ' ' VAL . . . . . 0.649 HG12 ' O ' ' A' ' 32' ' ' MET . 8.7 p -63.29 -32.15 55.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.496 0.762 . . . . 0.0 109.305 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 1.1 t80 -59.89 -48.28 82.33 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.503 1.127 . . . . 0.0 110.992 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 7.4 m -68.8 -38.2 79.78 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.533 1.146 . . . . 0.0 110.409 -179.992 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -60.88 -54.35 46.14 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 110.987 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 0.453 HG23 ' O ' ' A' ' 35' ' ' VAL . 91.6 t -58.66 -46.92 90.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.454 1.096 . . . . 0.0 109.297 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 14.5 m . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.487 1.117 . . . . 0.0 110.409 -179.981 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.001 0 N-CA-C 110.972 -0.851 . . . . 0.0 110.972 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 5.9 ttt -43.83 -48.99 8.33 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 0.766 . . . . 0.0 110.973 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -50.92 -50.25 57.96 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 0.0 109.297 -179.942 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -60.87 -32.74 72.16 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.535 1.147 . . . . 0.0 110.982 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -70.25 -36.66 70.98 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.49 1.119 . . . . 0.0 110.98 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 48' ' ' LEU . . . . . 0.608 ' O ' HG22 ' A' ' 52' ' ' ILE . 2.4 tt -67.23 -49.66 63.67 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.512 0.772 . . . . 0.0 109.308 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 49' ' ' GLN . . . . . 0.649 ' CG ' HD11 ' A' ' 64' ' ' LEU . 13.2 pt20 -67.11 -30.83 70.95 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.113 . . . . 0.0 110.328 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -68.9 -46.23 68.9 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.462 1.101 . . . . 0.0 111.044 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -64.33 -44.69 90.71 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.449 1.093 . . . . 0.0 111.017 179.945 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 52' ' ' ILE . . . . . 0.608 HG22 ' O ' ' A' ' 48' ' ' LEU . 1.8 tt -72.85 -25.89 22.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.14 . . . . 0.0 109.28 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 53' ' ' GLN . . . . . 0.5 ' CB ' ' O ' ' A' ' 49' ' ' GLN . 0.8 OUTLIER -80.68 -23.58 39.49 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.506 1.129 . . . . 0.0 110.322 -179.999 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.469 1.106 . . . . 0.0 110.293 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 62' ' ' TRP . . . . . 0.693 ' O ' HG23 ' A' ' 66' ' ' VAL . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 108.024 -1.102 . . . . 0.0 108.024 . . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -69.88 -44.07 70.52 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 110.01 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 64' ' ' LEU . . . . . 0.649 HD11 ' CG ' ' A' ' 49' ' ' GLN . 4.5 mm? -70.53 -41.37 72.64 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.496 1.123 . . . . 0.0 109.324 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 26.9 tp -66.92 -33.92 76.63 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 109.281 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 66' ' ' VAL . . . . . 0.693 HG23 ' O ' ' A' ' 62' ' ' TRP . 9.1 t -72.57 -36.87 55.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.542 1.151 . . . . 0.0 109.366 179.957 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.3 -29.65 62.85 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.472 1.107 . . . . 0.0 109.328 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 4.7 t -76.18 -53.13 16.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.136 . . . . 0.0 109.303 179.958 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 48.4 t -63.52 -50.23 79.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 109.347 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 70' ' ' ALA . . . . . 0.54 ' HB3' ' O ' ' A' ' 66' ' ' VAL . . . -65.0 -37.72 88.58 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 109.266 -180.0 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 71' ' ' GLY . . . . . 0.491 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -67.44 -30.25 74.97 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.482 1.114 . . . . 0.0 110.963 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -72.26 -53.04 13.67 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.488 0.758 . . . . 0.0 109.981 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 73' ' ' VAL . . . . . 0.42 HG13 ' N ' ' A' ' 74' ' ' VAL . 8.7 p -62.1 -46.69 95.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.458 1.098 . . . . 0.0 109.337 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 74' ' ' VAL . . . . . 0.539 ' O ' HG12 ' A' ' 78' ' ' VAL . 25.5 t -65.99 -30.71 50.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.131 . . . . 0.0 109.315 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 75' ' ' SER . . . . . 0.494 ' O ' ' CB ' ' A' ' 79' ' ' THR . 1.9 m -65.7 -46.93 77.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 0.0 109.97 -179.962 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 1.2 t80 -66.66 -51.03 60.69 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 110.98 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -59.02 -49.18 81.28 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.542 1.152 . . . . 0.0 111.0 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 78' ' ' VAL . . . . . 0.539 HG12 ' O ' ' A' ' 74' ' ' VAL . 2.6 p -68.28 -25.39 31.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.494 0.761 . . . . 0.0 109.289 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 79' ' ' THR . . . . . 0.494 ' CB ' ' O ' ' A' ' 75' ' ' SER . 1.2 m -71.32 -36.47 71.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.112 . . . . 0.0 110.39 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -74.9 -44.32 49.44 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.437 1.086 . . . . 0.0 110.299 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 92.3 t -67.18 -46.43 84.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.444 1.09 . . . . 0.0 109.242 -179.95 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -68.69 -30.46 69.13 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.531 1.144 . . . . 0.0 110.306 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 83' ' ' SER . . . . . 0.442 ' CB ' ' O ' ' A' ' 79' ' ' THR . 1.6 m -64.16 -55.62 20.52 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.545 1.153 . . . . 0.0 110.006 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 1.3 tt0 -59.24 -48.47 81.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 110.284 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 13.3 tttp -62.56 -27.36 69.12 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.449 1.093 . . . . 0.0 109.33 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -69.9 -42.73 72.99 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.515 1.134 . . . . 0.0 108.314 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 1.3 t30 -62.75 -49.18 76.03 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.465 1.103 . . . . 0.0 109.293 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 1.6 m-20 -59.25 -46.12 89.34 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.513 1.133 . . . . 0.0 109.323 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -57.01 -37.28 71.48 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.522 1.139 . . . . 0.0 109.318 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 90' ' ' TRP . . . . . 0.509 ' CD2' ' HG3' ' A' ' 27' ' ' GLN . 1.0 OUTLIER -64.49 -46.38 83.27 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 0.0 107.989 -179.979 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -56.77 -41.5 77.72 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.498 1.124 . . . . 0.0 109.241 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 3.0 m-85 -65.83 -47.55 74.63 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 111.027 -179.949 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 93' ' ' LEU . . . . . 0.513 HD13 ' O ' ' A' ' 93' ' ' LEU . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 109.271 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 109.983 -0.377 . . . . 0.0 109.983 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 3.8 mmt180 -59.24 -34.22 71.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 110.28 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 77.3 t -72.86 -40.79 60.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 109.26 -179.93 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 3.3 t70 -65.26 -30.87 71.78 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.453 1.096 . . . . 0.0 109.293 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 11.0 t0 -74.92 -43.13 55.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.135 . . . . 0.0 109.279 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -59.03 -47.77 84.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.137 . . . . 0.0 109.326 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 11.3 p -68.29 -37.29 77.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.14 . . . . 0.0 109.326 179.951 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -56.35 -42.46 77.81 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.528 1.142 . . . . 0.0 109.255 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -64.64 -26.5 68.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 109.334 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 28.3 mttt . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.539 1.149 . . . . 0.0 109.264 179.997 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 2.4 t . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 108.249 -1.019 . . . . 0.0 108.249 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 5.5 tm0? -69.9 -59.77 2.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 110.262 -179.962 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 28' ' ' SER . . . . . 0.442 ' OG ' HD22 ' A' ' 89' ' ' LEU . 0.5 OUTLIER -56.66 -31.35 64.31 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 0.0 109.975 -179.969 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -68.07 -47.68 67.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.525 1.14 . . . . 0.0 109.588 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -55.67 -51.99 65.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.554 1.159 . . . . 0.0 109.268 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 31' ' ' PHE . . . . . 0.453 ' O ' HG12 ' A' ' 35' ' ' VAL . 8.7 t80 -58.72 -52.52 65.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.128 . . . . 0.0 110.988 -179.955 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 32' ' ' MET . . . . . 0.477 ' O ' ' CB ' ' A' ' 36' ' ' PHE . 0.0 OUTLIER -57.94 -28.07 63.98 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.486 1.116 . . . . 0.0 110.985 -179.951 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -72.21 -46.12 57.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.435 1.085 . . . . 0.0 109.263 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -58.51 -53.04 49.19 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.427 1.079 . . . . 0.0 111.004 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 35' ' ' VAL . . . . . 0.453 HG12 ' O ' ' A' ' 31' ' ' PHE . 7.3 p -65.9 -33.89 66.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.464 0.744 . . . . 0.0 109.319 179.956 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 36' ' ' PHE . . . . . 0.477 ' CB ' ' O ' ' A' ' 32' ' ' MET . 5.5 t80 -61.62 -48.09 82.48 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.507 1.129 . . . . 0.0 110.983 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 18.5 m -67.16 -38.5 85.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 0.0 110.426 -179.967 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 11.6 t80 -60.72 -47.27 87.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 111.002 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 57.6 t -66.0 -39.44 84.57 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.47 1.107 . . . . 0.0 109.298 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 34.3 m . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 110.381 179.998 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 43' ' ' GLY . . . . . 0.434 ' O ' ' N ' ' A' ' 46' ' ' PHE . . . . . . . . 0 CA--C 1.531 1.052 0 N-CA-C 110.97 -0.852 . . . . 0.0 110.97 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -37.63 -49.11 1.09 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.558 0.799 . . . . 0.0 110.986 179.976 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -55.65 -49.56 72.57 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.108 . . . . 0.0 109.3 -179.972 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 46' ' ' PHE . . . . . 0.434 ' N ' ' O ' ' A' ' 43' ' ' GLY . 0.2 OUTLIER -64.18 -25.57 68.14 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.472 1.107 . . . . 0.0 111.019 -179.996 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -69.83 -47.94 44.61 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.5 1.125 . . . . 0.0 110.985 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 23.3 tp -64.6 -49.12 72.37 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.464 0.743 . . . . 0.0 109.266 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -60.6 -43.69 97.11 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.128 . . . . 0.0 110.242 -179.943 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 27.3 ttt -64.47 -39.83 94.55 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.128 . . . . 0.0 111.05 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 46.3 t80 -61.03 -47.03 88.31 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 110.969 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 15.1 pt -73.8 -27.91 23.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.114 . . . . 0.0 109.338 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 31.6 mm-40 -76.2 -21.81 56.01 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.529 1.143 . . . . 0.0 110.297 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.496 1.122 . . . . 0.0 110.345 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 62' ' ' TRP . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 108.02 -1.104 . . . . 0.0 108.02 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 63' ' ' SER . . . . . 0.511 ' O ' HG12 ' A' ' 66' ' ' VAL . 0.6 OUTLIER -70.1 -50.08 44.41 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 110.017 -179.983 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 64' ' ' LEU . . . . . 0.627 ' O ' HG23 ' A' ' 68' ' ' VAL . 2.8 mm? -72.64 -29.84 63.8 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.531 1.144 . . . . 0.0 109.323 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 32.5 tp -68.41 -44.73 74.41 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 109.301 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 66' ' ' VAL . . . . . 0.573 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 7.0 p -72.17 -32.1 41.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.485 1.115 . . . . 0.0 109.296 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.45 -29.62 62.67 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.523 1.139 . . . . 0.0 109.313 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 68' ' ' VAL . . . . . 0.627 HG23 ' O ' ' A' ' 64' ' ' LEU . 8.4 t -76.31 -52.66 17.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.425 1.078 . . . . 0.0 109.299 -179.964 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 63.1 t -64.17 -50.55 76.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.494 1.121 . . . . 0.0 109.264 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 70' ' ' ALA . . . . . 0.598 ' O ' HG23 ' A' ' 74' ' ' VAL . . . -66.17 -32.95 74.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 0.0 109.345 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . -70.42 -34.22 68.32 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.526 1.141 . . . . 0.0 111.014 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 23.2 t -69.99 -53.02 19.57 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.484 0.756 . . . . 0.0 109.995 -179.96 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 7.8 p -62.32 -39.5 84.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.47 1.106 . . . . 0.0 109.341 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 74' ' ' VAL . . . . . 0.598 HG23 ' O ' ' A' ' 70' ' ' ALA . 38.9 t -69.74 -30.93 46.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.544 1.153 . . . . 0.0 109.291 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 75' ' ' SER . . . . . 0.481 ' O ' ' CB ' ' A' ' 79' ' ' THR . 42.3 t -66.99 -43.83 81.97 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.463 1.102 . . . . 0.0 109.969 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 2.8 t80 -66.15 -51.23 59.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.129 . . . . 0.0 110.982 -179.964 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -61.7 -45.73 95.67 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.489 1.118 . . . . 0.0 111.018 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 78' ' ' VAL . . . . . 0.554 HG23 ' O ' ' A' ' 74' ' ' VAL . 70.2 t -69.78 -24.54 26.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.506 0.768 . . . . 0.0 109.308 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 79' ' ' THR . . . . . 0.481 ' CB ' ' O ' ' A' ' 75' ' ' SER . 1.3 m -74.14 -36.32 64.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.437 1.086 . . . . 0.0 110.421 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -74.15 -44.16 54.66 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.483 1.114 . . . . 0.0 110.31 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 54.6 t -70.69 -46.59 68.55 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.504 1.127 . . . . 0.0 109.305 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 82' ' ' GLU . . . . . 0.5 ' CB ' ' O ' ' A' ' 78' ' ' VAL . 0.2 OUTLIER -65.24 -33.02 75.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 110.268 -179.995 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 83' ' ' SER . . . . . 0.461 ' CB ' ' O ' ' A' ' 79' ' ' THR . 3.9 m -66.79 -50.43 62.69 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.111 . . . . 0.0 109.943 -179.95 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -57.8 -46.93 83.95 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.537 1.148 . . . . 0.0 110.248 -179.951 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.55 -39.7 92.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 0.0 109.291 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 33.7 t -62.28 -36.45 82.13 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.542 1.151 . . . . 0.0 108.292 -179.967 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 4.7 m-20 -65.38 -48.32 73.31 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.55 1.156 . . . . 0.0 109.328 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 1.1 m-20 -59.44 -44.86 92.85 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.476 1.11 . . . . 0.0 109.331 179.941 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 89' ' ' LEU . . . . . 0.442 HD22 ' OG ' ' A' ' 28' ' ' SER . 0.2 OUTLIER -58.07 -45.17 87.55 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.528 1.142 . . . . 0.0 109.258 -179.949 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 8.7 t90 -60.49 -40.07 90.02 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 108.012 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -62.84 -41.15 99.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.455 1.097 . . . . 0.0 109.32 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 3.0 m-85 -65.11 -48.06 74.97 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.11 . . . . 0.0 111.005 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.492 1.12 . . . . 0.0 109.289 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 3.6 m . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.015 -0.365 . . . . 0.0 110.015 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -64.3 -43.66 94.03 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.465 1.103 . . . . 0.0 110.318 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 49.2 t -62.46 -43.22 98.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.558 1.161 . . . . 0.0 109.326 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 10.0 m-20 -64.56 -38.93 92.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 0.0 109.278 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -63.54 -45.41 90.7 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 109.273 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -62.93 -40.52 97.87 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 109.306 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 14.5 t -60.97 -39.86 83.55 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.431 1.082 . . . . 0.0 109.301 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -65.47 -40.99 93.8 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.559 1.162 . . . . 0.0 109.291 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -73.92 -15.96 61.11 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 1.135 . . . . 0.0 109.309 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 2.6 ttpt . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.502 1.126 . . . . 0.0 109.32 179.995 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 5.4 t . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 108.292 -1.003 . . . . 0.0 108.292 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -69.08 -43.81 73.82 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.57 1.169 . . . . 0.0 110.307 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 69.0 p -63.83 -44.16 94.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.449 1.093 . . . . 0.0 109.99 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 12.1 t60 -62.41 -48.98 77.3 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.554 1.159 . . . . 0.0 109.606 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -58.62 -41.39 85.8 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.473 1.108 . . . . 0.0 109.337 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 31' ' ' PHE . . . . . 0.476 ' O ' HG23 ' A' ' 35' ' ' VAL . 82.8 t80 -67.84 -35.03 77.86 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.53 1.144 . . . . 0.0 110.983 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 32' ' ' MET . . . . . . . . . . . . . 2.0 ttp -62.81 -52.96 61.14 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.543 1.152 . . . . 0.0 111.0 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -61.63 -49.01 78.31 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.525 1.14 . . . . 0.0 109.289 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -56.32 -42.96 89.67 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.519 1.137 . . . . 0.0 111.001 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 35' ' ' VAL . . . . . 0.476 HG23 ' O ' ' A' ' 31' ' ' PHE . 3.3 t -60.28 -46.09 95.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.479 0.752 . . . . 0.0 109.307 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 36' ' ' PHE . . . . . 0.426 ' O ' HG12 ' A' ' 39' ' ' VAL . 1.5 m-85 -56.07 -47.83 77.22 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 0.0 110.97 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 37' ' ' THR . . . . . 0.84 ' O ' HG22 ' A' ' 40' ' ' THR . 10.4 m -63.49 -33.74 76.25 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.497 1.123 . . . . 0.0 110.398 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -67.82 -55.08 14.32 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.518 1.136 . . . . 0.0 110.982 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 0.426 HG12 ' O ' ' A' ' 36' ' ' PHE . 7.5 p -55.01 -40.44 53.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.131 . . . . 0.0 109.282 -179.97 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 40' ' ' THR . . . . . 0.84 HG22 ' O ' ' A' ' 37' ' ' THR . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.482 1.113 . . . . 0.0 110.363 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 43' ' ' GLY . . . . . 0.427 ' O ' ' N ' ' A' ' 46' ' ' PHE . . . . . . . . 0 CA--C 1.53 1.025 0 N-CA-C 111.03 -0.828 . . . . 0.0 111.03 . . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 2.2 ttt -37.4 -48.95 0.97 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.473 0.749 . . . . 0.0 111.023 179.963 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -54.01 -51.01 65.32 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 109.31 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 46' ' ' PHE . . . . . 0.427 ' N ' ' O ' ' A' ' 43' ' ' GLY . 16.3 m-85 -64.33 -27.22 68.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.529 1.143 . . . . 0.0 111.035 179.936 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -65.47 -52.07 42.91 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.523 1.14 . . . . 0.0 110.99 -180.0 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -63.72 -49.06 74.57 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.527 0.781 . . . . 0.0 109.258 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 7.8 mt-30 -56.59 -41.08 76.36 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 0.0 110.305 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -68.14 -43.58 77.97 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.459 1.1 . . . . 0.0 110.995 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 1.1 t80 -56.41 -43.54 79.46 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 111.052 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 47.7 pt -74.16 -37.08 45.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.506 1.129 . . . . 0.0 109.302 179.957 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 6.4 mt-30 -70.27 -16.21 63.0 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.132 . . . . 0.0 110.346 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.455 1.097 . . . . 0.0 110.314 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 62' ' ' TRP . . . . . 0.892 ' O ' HG23 ' A' ' 66' ' ' VAL . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 108.011 -1.107 . . . . 0.0 108.011 . . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 9.5 t -65.89 -44.95 83.76 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.434 1.084 . . . . 0.0 109.999 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 9.6 tt -68.93 -41.08 78.59 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.537 1.148 . . . . 0.0 109.262 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 65' ' ' LEU . . . . . 0.566 ' O ' HG23 ' A' ' 69' ' ' VAL . 2.0 tp -62.8 -35.75 80.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.46 1.1 . . . . 0.0 109.279 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 66' ' ' VAL . . . . . 0.892 HG23 ' O ' ' A' ' 62' ' ' TRP . 76.8 t -72.38 -37.26 57.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.552 1.158 . . . . 0.0 109.334 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -70.97 -29.65 65.7 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.479 1.112 . . . . 0.0 109.325 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 10.5 t -77.37 -49.92 21.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 109.279 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 69' ' ' VAL . . . . . 0.566 HG23 ' O ' ' A' ' 65' ' ' LEU . 77.2 t -61.05 -50.29 81.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.524 1.14 . . . . 0.0 109.304 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 70' ' ' ALA . . . . . 0.627 ' O ' HG23 ' A' ' 74' ' ' VAL . . . -69.61 -31.16 69.12 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 109.291 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 71' ' ' GLY . . . . . 0.485 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -67.59 -36.99 89.07 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.458 1.099 . . . . 0.0 110.948 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 13.2 t -72.93 -53.5 11.14 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 0.754 . . . . 0.0 109.98 -179.942 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 63.2 t -57.85 -52.08 62.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.475 1.11 . . . . 0.0 109.285 -179.966 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 74' ' ' VAL . . . . . 0.634 ' O ' HG22 ' A' ' 78' ' ' VAL . 89.1 t -61.1 -38.03 78.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.51 1.131 . . . . 0.0 109.317 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 75' ' ' SER . . . . . 0.485 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 8.7 t -63.18 -37.84 88.8 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.144 . . . . 0.0 109.991 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 1.2 m-85 -65.8 -49.5 68.05 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.489 1.118 . . . . 0.0 111.017 179.944 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 77' ' ' GLY . . . . . 0.455 ' O ' HG13 ' A' ' 81' ' ' VAL . . . -62.92 -49.38 72.9 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.445 1.091 . . . . 0.0 110.984 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 78' ' ' VAL . . . . . 0.634 HG22 ' O ' ' A' ' 74' ' ' VAL . 19.3 m -65.24 -26.6 40.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.502 0.766 . . . . 0.0 109.274 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 79' ' ' THR . . . . . 0.487 ' O ' ' CB ' ' A' ' 83' ' ' SER . 1.7 m -74.37 -36.07 63.55 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.482 1.114 . . . . 0.0 110.399 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 1.6 mmp_? -70.02 -44.44 69.29 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.48 1.112 . . . . 0.0 110.299 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 81' ' ' VAL . . . . . 0.468 HG22 ' HA ' ' A' ' 78' ' ' VAL . 5.0 m -72.25 -46.78 56.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.523 1.139 . . . . 0.0 109.248 -179.934 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 82' ' ' GLU . . . . . 0.422 ' CB ' ' O ' ' A' ' 78' ' ' VAL . 3.8 tt0 -65.19 -27.36 68.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.485 1.116 . . . . 0.0 110.354 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 83' ' ' SER . . . . . 0.487 ' CB ' ' O ' ' A' ' 79' ' ' THR . 4.0 m -72.47 -53.3 12.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 0.0 110.03 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 5.0 mt-10 -56.04 -42.99 77.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.473 1.108 . . . . 0.0 110.279 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.11 -31.41 62.78 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.491 1.12 . . . . 0.0 109.262 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 86' ' ' CYS . . . . . 0.401 ' SG ' ' O ' ' A' ' 82' ' ' GLU . 1.3 m -62.48 -47.56 83.44 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.535 1.147 . . . . 0.0 108.282 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 2.4 m120 -65.25 -46.9 78.69 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 109.291 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 2.2 t-20 -55.08 -38.97 68.77 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.478 1.111 . . . . 0.0 109.255 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -66.29 -44.92 82.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 109.312 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 51.5 t90 -57.1 -43.15 81.96 Favored 'General case' 0 C--N 1.324 -0.506 0 N-CA-C 107.96 -1.126 . . . . 0.0 107.96 -179.96 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -62.3 -44.66 96.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.137 . . . . 0.0 109.346 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 2.9 m-85 -59.73 -43.38 94.21 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 110.974 179.966 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.521 1.138 . . . . 0.0 109.308 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 82.6 p . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.979 -0.378 . . . . 0.0 109.979 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -57.02 -43.83 82.23 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 0.0 110.302 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 9' ' ' VAL . . . . . 0.409 ' O ' HG22 ' A' ' 13' ' ' VAL . 54.0 t -66.19 -37.09 78.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.465 1.103 . . . . 0.0 109.329 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 10' ' ' ASP . . . . . 0.501 ' O ' ' HB2' ' A' ' 14' ' ' ALA . 3.4 m-20 -66.74 -31.5 72.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 1.123 . . . . 0.0 109.297 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 9.0 t0 -74.09 -42.81 59.53 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.442 1.089 . . . . 0.0 109.333 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -60.11 -50.3 74.24 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.128 . . . . 0.0 109.357 179.956 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 13' ' ' VAL . . . . . 0.409 HG22 ' O ' ' A' ' 9' ' ' VAL . 28.5 m -66.57 -40.66 86.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.51 1.131 . . . . 0.0 109.254 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.501 ' HB2' ' O ' ' A' ' 10' ' ' ASP . . . -54.21 -41.99 69.26 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.122 . . . . 0.0 109.269 -179.954 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -62.42 -28.05 69.52 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.129 . . . . 0.0 109.309 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.113 . . . . 0.0 109.292 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 1.7 t . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 108.264 -1.013 . . . . 0.0 108.264 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -70.59 -60.11 2.45 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.135 . . . . 0.0 110.262 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 20.2 t -61.47 -32.93 72.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 110.0 -179.951 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 5.5 t-80 -64.73 -46.79 80.75 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 109.628 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -59.01 -52.02 67.54 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.445 1.091 . . . . 0.0 109.298 179.963 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 21.0 t80 -54.97 -53.32 57.16 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.491 1.12 . . . . 0.0 111.008 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 32' ' ' MET . . . . . . . . . . . . . 3.7 ttp -59.01 -38.1 78.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.132 . . . . 0.0 110.987 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -57.7 -49.24 77.17 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.104 . . . . 0.0 109.324 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -60.12 -47.74 89.54 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.473 1.108 . . . . 0.0 111.014 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 35' ' ' VAL . . . . . 0.632 ' O ' HG23 ' A' ' 39' ' ' VAL . 79.4 t -60.05 -33.11 51.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.48 0.753 . . . . 0.0 109.305 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -66.54 -47.97 71.18 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 0.0 110.992 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 5.1 m -60.89 -38.74 86.71 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 110.375 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 7.2 t80 -69.06 -51.77 35.47 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 110.995 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 0.632 HG23 ' O ' ' A' ' 35' ' ' VAL . 69.7 t -58.88 -29.89 41.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.481 1.113 . . . . 0.0 109.263 -179.948 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 40' ' ' THR . . . . . 0.441 HG22 ' O ' ' A' ' 40' ' ' THR . 24.0 m . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.506 1.129 . . . . 0.0 110.374 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.052 0 N-CA-C 111.03 -0.828 . . . . 0.0 111.03 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 44' ' ' MET . . . . . 0.418 ' HG3' ' N ' ' A' ' 45' ' ' ALA . 2.4 ptt? -45.2 -32.76 2.0 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.549 0.794 . . . . 0.0 111.0 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 45' ' ' ALA . . . . . 0.418 ' N ' ' HG3' ' A' ' 44' ' ' MET . . . -66.96 -46.78 73.64 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.476 1.11 . . . . 0.0 109.253 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 46' ' ' PHE . . . . . 0.413 ' O ' ' CG ' ' A' ' 49' ' ' GLN . 9.9 t80 -59.93 -41.56 92.04 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.127 . . . . 0.0 111.011 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -66.86 -40.66 93.67 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.503 1.127 . . . . 0.0 111.019 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 1.8 tt -58.86 -49.31 78.23 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.541 0.789 . . . . 0.0 109.306 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 49' ' ' GLN . . . . . 0.515 ' HA ' HG22 ' A' ' 52' ' ' ILE . 4.1 pt20 -66.65 -31.72 72.58 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.492 1.12 . . . . 0.0 110.291 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 6.4 ttt -67.42 -42.4 83.28 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 0.0 110.964 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 42.7 t80 -67.78 -48.97 64.84 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 110.981 -179.953 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 52' ' ' ILE . . . . . 0.515 HG22 ' HA ' ' A' ' 49' ' ' GLN . 3.0 tt -66.75 -32.23 57.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.533 1.146 . . . . 0.0 109.303 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 53' ' ' GLN . . . . . 0.444 ' CB ' ' O ' ' A' ' 49' ' ' GLN . 1.1 tt0 -70.62 -34.6 72.28 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.535 1.147 . . . . 0.0 110.312 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 8.8 ttt180 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.456 1.097 . . . . 0.0 110.293 -179.998 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 62' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.338 0 N-CA-C 108.015 -1.106 . . . . 0.0 108.015 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 63' ' ' SER . . . . . 0.556 ' O ' HG12 ' A' ' 66' ' ' VAL . 81.1 p -70.77 -46.48 62.83 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.14 . . . . 0.0 110.007 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 64' ' ' LEU . . . . . 0.535 ' O ' HG23 ' A' ' 68' ' ' VAL . 65.0 tp -73.32 -29.85 62.96 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.522 1.139 . . . . 0.0 109.313 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 58.4 tp -68.46 -43.81 76.23 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 109.326 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 66' ' ' VAL . . . . . 0.588 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 7.0 p -72.22 -33.22 45.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.484 1.115 . . . . 0.0 109.281 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.22 -29.82 63.06 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.538 1.149 . . . . 0.0 109.273 -179.946 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 68' ' ' VAL . . . . . 0.535 HG23 ' O ' ' A' ' 64' ' ' LEU . 6.3 t -77.92 -52.75 15.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.454 1.096 . . . . 0.0 109.296 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 76.7 t -62.86 -50.49 79.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.434 1.084 . . . . 0.0 109.237 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 70' ' ' ALA . . . . . 0.588 ' HB3' ' O ' ' A' ' 66' ' ' VAL . . . -68.03 -33.55 74.8 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.539 1.149 . . . . 0.0 109.369 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 71' ' ' GLY . . . . . 0.485 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -67.63 -36.05 87.17 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.52 1.138 . . . . 0.0 111.025 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -70.86 -52.87 17.62 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.472 0.748 . . . . 0.0 110.003 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 72.9 t -59.98 -52.08 65.32 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.482 1.114 . . . . 0.0 109.281 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 74' ' ' VAL . . . . . 0.461 HG23 ' O ' ' A' ' 70' ' ' ALA . 68.0 t -61.31 -31.88 51.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.479 1.112 . . . . 0.0 109.269 -179.961 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 75' ' ' SER . . . . . 0.489 ' O ' ' CB ' ' A' ' 79' ' ' THR . 2.6 m -66.14 -42.1 89.55 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 110.004 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 1.8 t80 -64.72 -51.15 63.91 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.529 1.143 . . . . 0.0 110.976 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -62.04 -48.97 79.71 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.489 1.118 . . . . 0.0 111.019 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 78' ' ' VAL . . . . . 0.564 ' HA ' HG12 ' A' ' 81' ' ' VAL . 1.1 p -65.64 -25.24 36.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.545 0.791 . . . . 0.0 109.305 179.955 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 79' ' ' THR . . . . . 0.489 ' CB ' ' O ' ' A' ' 75' ' ' SER . 1.4 m -74.85 -36.28 62.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 110.38 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 6.5 mtt180 -71.12 -44.22 66.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.55 1.156 . . . . 0.0 110.312 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 81' ' ' VAL . . . . . 0.564 HG12 ' HA ' ' A' ' 78' ' ' VAL . 14.8 p -69.64 -37.96 75.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.114 . . . . 0.0 109.336 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 82' ' ' GLU . . . . . 0.503 ' O ' ' CB ' ' A' ' 86' ' ' CYS . 76.3 mt-10 -70.62 -30.79 67.54 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.478 1.111 . . . . 0.0 110.31 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 17.4 t -71.4 -45.54 62.53 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.46 1.1 . . . . 0.0 109.967 179.978 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 2.1 tm-20 -62.48 -49.97 73.27 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.463 1.102 . . . . 0.0 110.283 -179.963 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 2.5 tptp -67.27 -35.64 79.93 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 109.291 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 86' ' ' CYS . . . . . 0.503 ' CB ' ' O ' ' A' ' 82' ' ' GLU . 10.8 t -63.82 -41.56 97.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.456 1.098 . . . . 0.0 108.306 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 1.9 m-20 -63.23 -48.41 78.35 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 109.272 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 1.6 t-20 -59.39 -42.21 91.19 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 0.0 109.279 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -60.24 -43.1 96.38 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.519 1.137 . . . . 0.0 109.322 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 2.6 t90 -59.1 -41.99 89.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 0.0 108.014 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -59.19 -45.87 89.91 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 0.0 109.32 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 4.8 m-85 -61.37 -50.97 70.75 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 1.142 . . . . 0.0 111.023 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.535 1.147 . . . . 0.0 109.239 -179.962 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 26.5 m . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.053 -0.351 . . . . 0.0 110.053 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -58.04 -40.04 79.9 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 110.32 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 6.2 t -62.84 -46.95 95.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.116 . . . . 0.0 109.279 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 50.4 m-20 -62.56 -36.76 83.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.312 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 25.9 t0 -63.9 -44.26 93.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 109.28 -179.946 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -59.25 -49.61 77.18 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.522 1.139 . . . . 0.0 109.243 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 86.5 t -56.98 -41.92 78.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.134 . . . . 0.0 109.301 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -62.0 -43.42 98.87 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.141 . . . . 0.0 109.284 179.963 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -67.25 -13.25 61.81 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 0.0 109.277 -179.929 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.527 1.142 . . . . 0.0 109.315 179.947 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 1.8 t . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 108.304 -0.998 . . . . 0.0 108.304 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 2.9 tt0 -68.16 -55.45 12.3 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.41 1.069 . . . . 0.0 110.298 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -58.61 -37.07 75.08 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.13 . . . . 0.0 110.006 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -65.75 -43.62 88.4 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.502 1.126 . . . . 0.0 109.591 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -56.97 -50.23 73.31 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 109.284 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 4.6 t80 -58.86 -47.86 83.42 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.55 1.156 . . . . 0.0 110.962 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 32' ' ' MET . . . . . 0.471 ' HA ' HG12 ' A' ' 35' ' ' VAL . 0.0 OUTLIER -62.48 -27.29 69.03 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.508 1.13 . . . . 0.0 111.006 -179.995 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 15.3 mttt -71.56 -48.97 45.04 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.422 1.076 . . . . 0.0 109.322 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -58.16 -51.36 58.91 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.497 1.123 . . . . 0.0 111.009 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 35' ' ' VAL . . . . . 0.471 HG12 ' HA ' ' A' ' 32' ' ' MET . 14.9 p -60.12 -42.65 90.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.533 0.784 . . . . 0.0 109.356 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 35.7 t80 -57.76 -44.66 86.28 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.479 1.112 . . . . 0.0 110.988 179.949 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 11.0 m -66.93 -33.88 76.54 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.477 1.111 . . . . 0.0 110.41 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 1.7 t80 -67.78 -51.62 46.82 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.532 1.145 . . . . 0.0 111.035 -180.0 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 12.2 p -66.0 -29.84 48.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.498 1.123 . . . . 0.0 109.291 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 0.0 110.406 -179.962 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.973 0 N-CA-C 111.031 -0.828 . . . . 0.0 111.031 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -47.55 -34.91 8.24 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.52 0.777 . . . . 0.0 110.998 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -59.62 -50.27 74.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.458 1.099 . . . . 0.0 109.331 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 2.5 m-85 -60.58 -47.97 83.86 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 110.987 179.959 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -50.14 -52.19 27.92 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.549 1.156 . . . . 0.0 111.057 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 1.1 mm? -61.46 -39.96 92.76 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.482 0.754 . . . . 0.0 109.332 179.941 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 49' ' ' GLN . . . . . 0.421 ' HA ' HG22 ' A' ' 52' ' ' ILE . 0.2 OUTLIER -59.43 -31.99 69.79 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.451 1.094 . . . . 0.0 110.317 180.0 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -76.38 -44.67 35.28 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.551 1.157 . . . . 0.0 110.973 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 36.0 t80 -65.17 -36.41 84.12 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.523 1.139 . . . . 0.0 110.992 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 52' ' ' ILE . . . . . 0.421 HG22 ' HA ' ' A' ' 49' ' ' GLN . 18.7 tt -74.07 -48.19 38.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.121 . . . . 0.0 109.277 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 53' ' ' GLN . . . . . 0.4 ' N ' HG23 ' A' ' 52' ' ' ILE . 0.3 OUTLIER -67.93 -18.47 64.77 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.516 1.135 . . . . 0.0 110.268 -179.936 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 9.1 ttt180 . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.521 1.138 . . . . 0.0 110.279 179.985 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 62' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 108.015 -1.105 . . . . 0.0 108.015 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 63' ' ' SER . . . . . 0.622 ' O ' HG12 ' A' ' 66' ' ' VAL . 0.5 OUTLIER -69.81 -52.14 27.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.107 . . . . 0.0 109.974 -179.952 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 64' ' ' LEU . . . . . 0.549 ' O ' HG23 ' A' ' 68' ' ' VAL . 3.8 mm? -71.49 -29.74 65.16 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.135 . . . . 0.0 109.333 179.963 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.51 -43.51 80.68 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.433 1.083 . . . . 0.0 109.292 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 66' ' ' VAL . . . . . 0.627 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 9.8 p -72.46 -32.55 42.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.544 1.153 . . . . 0.0 109.302 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.1 -30.38 63.61 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.43 1.081 . . . . 0.0 109.294 -179.973 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 68' ' ' VAL . . . . . 0.549 HG23 ' O ' ' A' ' 64' ' ' LEU . 13.7 t -78.25 -53.11 14.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 109.276 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 35.0 t -62.15 -50.44 80.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 0.0 109.317 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 70' ' ' ALA . . . . . 0.635 ' O ' HG23 ' A' ' 74' ' ' VAL . . . -69.65 -31.42 69.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.114 . . . . 0.0 109.312 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . -64.29 -47.33 85.82 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.504 1.127 . . . . 0.0 110.997 179.968 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -66.16 -53.2 40.48 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.519 0.776 . . . . 0.0 109.976 -179.937 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 30.4 t -55.49 -44.02 74.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.447 1.092 . . . . 0.0 109.299 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 74' ' ' VAL . . . . . 0.635 HG23 ' O ' ' A' ' 70' ' ' ALA . 31.8 t -65.52 -32.53 58.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.491 1.119 . . . . 0.0 109.31 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 75' ' ' SER . . . . . 0.489 ' O ' ' CB ' ' A' ' 79' ' ' THR . 0.4 OUTLIER -65.89 -41.98 90.85 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.526 1.141 . . . . 0.0 109.996 179.986 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 1.4 t80 -65.31 -51.0 63.51 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.121 . . . . 0.0 111.015 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -62.4 -48.25 83.58 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.537 1.148 . . . . 0.0 111.006 179.974 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 78' ' ' VAL . . . . . 0.517 ' HA ' HG22 ' A' ' 81' ' ' VAL . 35.4 t -66.05 -25.69 36.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.484 0.755 . . . . 0.0 109.333 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 79' ' ' THR . . . . . 0.489 ' CB ' ' O ' ' A' ' 75' ' ' SER . 1.5 m -74.92 -36.05 62.17 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.134 . . . . 0.0 110.373 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 2.6 mtt85 -70.61 -44.47 67.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.446 1.091 . . . . 0.0 110.321 -179.978 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 81' ' ' VAL . . . . . 0.517 HG22 ' HA ' ' A' ' 78' ' ' VAL . 9.2 m -73.34 -44.57 54.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.454 1.096 . . . . 0.0 109.329 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 82' ' ' GLU . . . . . 0.507 ' CB ' ' O ' ' A' ' 78' ' ' VAL . 0.4 OUTLIER -65.95 -30.56 71.15 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.107 . . . . 0.0 110.254 -179.971 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 83' ' ' SER . . . . . 0.483 ' CB ' ' O ' ' A' ' 79' ' ' THR . 7.3 m -72.26 -47.66 48.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.553 1.158 . . . . 0.0 109.998 -179.954 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -58.15 -44.86 88.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.133 . . . . 0.0 110.278 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 4.9 mttp -73.25 -36.85 66.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 0.0 109.302 -179.945 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 86' ' ' CYS . . . . . 0.548 ' O ' ' CD1' ' A' ' 90' ' ' TRP . 1.7 m -59.13 -42.38 90.49 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.484 1.115 . . . . 0.0 108.271 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 87' ' ' ASN . . . . . 0.494 ' HA ' ' CE3' ' A' ' 90' ' ' TRP . 25.2 t-20 -67.68 -49.08 64.61 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.11 . . . . 0.0 109.345 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 1.8 t-20 -54.04 -39.29 66.06 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 109.307 179.954 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -65.68 -46.32 79.53 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.529 1.143 . . . . 0.0 109.329 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 90' ' ' TRP . . . . . 0.548 ' CD1' ' O ' ' A' ' 86' ' ' CYS . 22.9 m0 -57.02 -42.98 81.38 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.484 1.115 . . . . 0.0 108.018 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -58.34 -48.01 81.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.484 1.115 . . . . 0.0 109.337 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 8.5 m-85 -58.34 -47.61 83.2 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.139 . . . . 0.0 110.983 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.436 1.085 . . . . 0.0 109.299 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 110.042 -0.355 . . . . 0.0 110.042 . . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 4.6 mtt-85 -58.11 -41.83 84.39 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 0.0 110.305 179.974 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 9' ' ' VAL . . . . . 0.561 ' O ' HG12 ' A' ' 13' ' ' VAL . 54.1 t -66.5 -37.62 79.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 0.0 109.315 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 10' ' ' ASP . . . . . 0.475 ' O ' ' HB2' ' A' ' 14' ' ' ALA . 0.6 OUTLIER -67.02 -31.53 72.13 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.467 1.104 . . . . 0.0 109.308 180.0 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 51.9 m-20 -76.28 -35.99 58.61 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 0.0 109.289 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -67.68 -50.92 55.22 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 0.0 109.257 -179.955 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 13' ' ' VAL . . . . . 0.561 HG12 ' O ' ' A' ' 9' ' ' VAL . 11.6 p -65.16 -36.08 76.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.115 . . . . 0.0 109.272 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.475 ' HB2' ' O ' ' A' ' 10' ' ' ASP . . . -62.66 -40.19 96.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 109.3 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -70.59 -11.53 60.99 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.118 . . . . 0.0 109.301 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 0.0 109.32 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 108.351 -0.981 . . . . 0.0 108.351 . . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 5.6 tt0 -71.68 -38.75 70.58 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.486 1.116 . . . . 0.0 110.258 -179.963 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 40.2 t -66.62 -42.84 86.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.11 . . . . 0.0 110.005 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 2.1 m170 -63.46 -49.01 75.32 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.517 1.136 . . . . 0.0 109.602 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -56.6 -52.12 66.06 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.506 1.129 . . . . 0.0 109.257 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 31' ' ' PHE . . . . . 0.813 ' O ' HG23 ' A' ' 35' ' ' VAL . 2.4 m-85 -56.39 -43.24 79.08 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.462 1.101 . . . . 0.0 110.962 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 32' ' ' MET . . . . . . . . . . . . . 13.3 ttt -57.92 -50.54 73.0 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.146 . . . . 0.0 111.008 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 30.6 tttt -55.0 -49.03 72.52 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.479 1.112 . . . . 0.0 109.273 -179.967 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -60.97 -38.67 95.88 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.501 1.125 . . . . 0.0 110.99 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 35' ' ' VAL . . . . . 0.885 ' O ' HG23 ' A' ' 39' ' ' VAL . 76.4 t -63.83 -37.68 80.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.538 0.787 . . . . 0.0 109.273 -179.968 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 12.5 t80 -65.91 -48.12 72.5 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.536 1.147 . . . . 0.0 111.042 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 17.6 m -60.0 -38.64 83.22 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.468 1.105 . . . . 0.0 110.414 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 3.7 m-85 -74.19 -37.18 64.0 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.112 . . . . 0.0 110.977 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 0.885 HG23 ' O ' ' A' ' 35' ' ' VAL . 24.7 t -58.18 -49.44 81.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 109.303 -179.966 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 1.4 p . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.541 1.151 . . . . 0.0 110.443 179.969 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 43' ' ' GLY . . . . . 0.447 ' O ' ' N ' ' A' ' 46' ' ' PHE . . . . . . . . 0 CA--C 1.53 1.001 0 N-CA-C 111.001 -0.84 . . . . 0.0 111.001 . . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 44' ' ' MET . . . . . 0.418 ' C ' ' O ' ' A' ' 43' ' ' GLY . 0.0 OUTLIER -36.64 -48.65 0.72 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.52 0.776 . . . . 0.0 110.978 -179.965 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -56.77 -50.68 71.57 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.475 1.11 . . . . 0.0 109.287 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 46' ' ' PHE . . . . . 0.447 ' N ' ' O ' ' A' ' 43' ' ' GLY . 12.0 m-85 -61.33 -32.07 71.94 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.482 1.114 . . . . 0.0 110.994 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -62.93 -53.91 37.21 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.478 1.111 . . . . 0.0 111.007 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -59.83 -49.03 79.29 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.461 0.742 . . . . 0.0 109.224 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -56.95 -40.6 76.72 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.532 1.145 . . . . 0.0 110.324 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 10.5 mtm -65.45 -43.86 89.08 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.533 1.146 . . . . 0.0 111.023 179.976 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 51' ' ' PHE . . . . . 0.404 ' CD1' ' C ' ' A' ' 51' ' ' PHE . 7.8 t80 -57.64 -46.88 83.59 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.111 . . . . 0.0 110.991 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -74.0 -28.01 23.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 0.0 109.32 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 63.5 mm-40 -76.97 -17.77 58.67 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 0.0 110.288 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 2.4 ttt85 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 0.0 110.289 -179.994 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 62' ' ' TRP . . . . . . . . . . . . . 1.2 t90 . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 108.037 -1.097 . . . . 0.0 108.037 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 63' ' ' SER . . . . . 0.404 ' O ' HG12 ' A' ' 66' ' ' VAL . 0.5 OUTLIER -68.28 -45.38 73.22 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.524 1.14 . . . . 0.0 109.998 -179.995 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 64' ' ' LEU . . . . . 0.819 ' O ' HG23 ' A' ' 68' ' ' VAL . 0.2 OUTLIER -74.05 -30.31 62.33 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 0.0 109.33 179.952 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 65' ' ' LEU . . . . . 0.44 ' O ' HG23 ' A' ' 69' ' ' VAL . 36.6 tp -70.16 -43.22 71.3 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.541 1.151 . . . . 0.0 109.348 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 66' ' ' VAL . . . . . 0.617 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 0.3 OUTLIER -72.39 -32.38 42.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.124 . . . . 0.0 109.321 179.982 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.1 -30.02 63.35 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 0.0 109.281 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 68' ' ' VAL . . . . . 0.819 HG23 ' O ' ' A' ' 64' ' ' LEU . 42.7 t -78.47 -53.09 14.52 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.489 1.118 . . . . 0.0 109.268 -179.966 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 69' ' ' VAL . . . . . 0.44 HG23 ' O ' ' A' ' 65' ' ' LEU . 95.0 t -62.17 -50.37 80.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.506 1.129 . . . . 0.0 109.306 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 70' ' ' ALA . . . . . 0.617 ' HB3' ' O ' ' A' ' 66' ' ' VAL . . . -68.96 -33.84 74.36 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.127 . . . . 0.0 109.259 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 71' ' ' GLY . . . . . 0.503 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -65.86 -37.13 93.03 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.502 1.126 . . . . 0.0 111.022 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -71.64 -53.23 14.29 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.481 0.754 . . . . 0.0 110.015 -179.953 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 54.9 t -56.69 -51.89 60.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.536 1.147 . . . . 0.0 109.28 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 74' ' ' VAL . . . . . 0.525 ' O ' HG23 ' A' ' 78' ' ' VAL . 42.7 t -64.7 -30.28 49.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.46 1.1 . . . . 0.0 109.314 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 75' ' ' SER . . . . . 0.503 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 2.0 t -66.03 -44.69 83.93 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.538 1.149 . . . . 0.0 109.988 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 3.3 m-85 -64.82 -51.63 61.1 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.517 1.136 . . . . 0.0 110.986 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -61.39 -49.17 80.15 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.468 1.105 . . . . 0.0 110.966 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 78' ' ' VAL . . . . . 0.525 HG23 ' O ' ' A' ' 74' ' ' VAL . 72.4 t -65.24 -28.1 43.72 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.464 0.744 . . . . 0.0 109.295 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 79' ' ' THR . . . . . 0.484 ' O ' ' CB ' ' A' ' 83' ' ' SER . 1.4 m -71.58 -36.0 70.74 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.546 1.154 . . . . 0.0 110.375 -179.963 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 48.1 mtt-85 -71.16 -44.25 65.89 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.49 1.119 . . . . 0.0 110.285 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 77.0 t -68.99 -49.5 62.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.522 1.139 . . . . 0.0 109.343 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 4.4 mt-10 -63.55 -35.87 81.9 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.117 . . . . 0.0 110.287 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 83' ' ' SER . . . . . 0.484 ' CB ' ' O ' ' A' ' 79' ' ' THR . 4.0 m -61.99 -52.8 62.54 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.119 . . . . 0.0 109.995 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -56.86 -42.52 79.89 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 0.0 110.283 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 1.8 tttp -67.79 -33.41 74.76 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.123 . . . . 0.0 109.335 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -67.45 -42.81 82.47 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 0.0 108.339 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 1.6 t-20 -61.07 -48.65 80.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.117 . . . . 0.0 109.241 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 1.8 m120 -62.41 -38.0 87.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 0.0 109.281 -179.958 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 89' ' ' LEU . . . . . 0.67 ' O ' HD23 ' A' ' 93' ' ' LEU . 7.1 tp -61.3 -44.09 97.78 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.546 1.154 . . . . 0.0 109.323 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 4.2 t90 -60.94 -43.28 98.88 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.525 1.141 . . . . 0.0 107.999 179.972 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 16.8 mt -59.7 -36.39 76.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 109.284 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 2.7 m-85 -75.17 -32.79 61.37 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 111.047 179.949 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 93' ' ' LEU . . . . . 0.67 HD23 ' O ' ' A' ' 89' ' ' LEU . 3.0 mm? . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.478 1.111 . . . . 0.0 109.269 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 46.8 t . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 110.031 -0.359 . . . . 0.0 110.031 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 2.8 mpt_? -58.07 -34.67 70.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 110.274 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 9' ' ' VAL . . . . . 0.402 ' O ' HG23 ' A' ' 13' ' ' VAL . 79.6 t -70.93 -41.77 77.1 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.45 1.094 . . . . 0.0 109.325 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -65.27 -37.4 87.09 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.469 1.105 . . . . 0.0 109.311 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -64.76 -52.27 57.86 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 0.0 109.338 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -52.65 -45.86 66.91 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.497 1.123 . . . . 0.0 109.277 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 13' ' ' VAL . . . . . 0.402 HG23 ' O ' ' A' ' 9' ' ' VAL . 61.7 t -65.57 -37.08 79.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.114 . . . . 0.0 109.316 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -63.17 -30.22 71.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.51 1.132 . . . . 0.0 109.279 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -69.81 -26.9 64.47 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 109.28 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 109.32 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 108.266 -1.012 . . . . 0.0 108.266 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -70.68 -60.04 2.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 110.343 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 11.0 t -62.67 -23.12 66.95 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.48 1.113 . . . . 0.0 110.018 179.951 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 78.6 t60 -72.49 -48.75 38.18 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.468 1.105 . . . . 0.0 109.593 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -60.17 -51.99 67.21 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.526 1.141 . . . . 0.0 109.332 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 1.9 t80 -57.9 -46.2 85.3 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.561 1.163 . . . . 0.0 111.008 179.941 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 32' ' ' MET . . . . . 0.474 ' O ' ' CB ' ' A' ' 36' ' ' PHE . 4.9 ttp -65.24 -29.59 70.4 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.461 1.101 . . . . 0.0 111.016 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 2.1 ttpt -67.72 -48.42 66.56 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.482 1.114 . . . . 0.0 109.336 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 34' ' ' GLY . . . . . 0.439 ' O ' HG22 ' A' ' 37' ' ' THR . . . -60.78 -51.64 57.37 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.509 1.131 . . . . 0.0 110.993 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 96.0 t -64.26 -31.43 53.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.431 0.724 . . . . 0.0 109.277 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 36' ' ' PHE . . . . . 0.704 ' CE1' ' CG ' ' A' ' 76' ' ' TYR . 3.4 t80 -67.15 -46.75 73.11 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 111.003 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 37' ' ' THR . . . . . 0.439 HG22 ' O ' ' A' ' 34' ' ' GLY . 0.7 OUTLIER -64.84 -38.57 91.43 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.456 1.098 . . . . 0.0 110.404 179.991 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 21.4 t80 -67.61 -54.31 20.81 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 0.0 111.0 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 54.9 t -61.03 -30.02 46.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.506 1.129 . . . . 0.0 109.311 179.943 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 3.6 m . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.497 1.123 . . . . 0.0 110.429 179.977 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.033 0 N-CA-C 111.036 -0.826 . . . . 0.0 111.036 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 2.8 ttp -49.62 -48.65 48.88 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.508 0.77 . . . . 0.0 110.998 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -51.35 -45.52 62.37 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.517 1.135 . . . . 0.0 109.277 -179.976 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 2.1 t80 -60.32 -46.9 88.25 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.54 1.15 . . . . 0.0 111.014 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -53.68 -48.99 59.62 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.505 1.128 . . . . 0.0 111.037 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 26.4 tp -59.41 -48.54 81.26 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.51 0.771 . . . . 0.0 109.31 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -56.92 -38.65 73.16 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.524 1.14 . . . . 0.0 110.292 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 77.7 mtp -63.58 -45.4 90.59 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 111.003 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 57.0 t80 -60.87 -43.12 98.86 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.449 1.093 . . . . 0.0 110.955 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 8.6 mt -69.02 -39.88 80.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.502 1.127 . . . . 0.0 109.248 -179.939 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 2.4 mt-30 -64.82 -32.55 74.3 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.523 1.139 . . . . 0.0 110.311 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.516 1.135 . . . . 0.0 110.275 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 62' ' ' TRP . . . . . 0.896 ' O ' HG23 ' A' ' 66' ' ' VAL . 3.7 p90 . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 107.978 -1.119 . . . . 0.0 107.978 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 3.3 m -64.61 -38.24 90.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 110.002 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -66.16 -49.96 65.59 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.534 1.146 . . . . 0.0 109.329 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 3.7 tp -61.07 -34.68 75.29 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.488 1.118 . . . . 0.0 109.273 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 66' ' ' VAL . . . . . 0.896 HG23 ' O ' ' A' ' 62' ' ' TRP . 74.1 t -72.05 -35.19 52.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.127 . . . . 0.0 109.324 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.53 -29.5 62.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.445 1.091 . . . . 0.0 109.345 179.936 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 14.5 t -73.28 -53.38 18.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 0.0 109.308 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 69' ' ' VAL . . . . . 0.484 HG13 ' N ' ' A' ' 70' ' ' ALA . 8.0 p -64.88 -50.09 76.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.501 1.125 . . . . 0.0 109.296 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 70' ' ' ALA . . . . . 0.484 ' N ' HG13 ' A' ' 69' ' ' VAL . . . -63.04 -34.15 76.95 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.487 1.117 . . . . 0.0 109.235 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 71' ' ' GLY . . . . . 0.497 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -69.24 -33.04 72.77 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.532 1.145 . . . . 0.0 110.993 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 7.8 t -70.55 -53.04 17.66 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.535 0.785 . . . . 0.0 110.005 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 99.6 t -61.14 -51.79 69.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.489 1.118 . . . . 0.0 109.254 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 74' ' ' VAL . . . . . . . . . . . . . 45.3 t -61.22 -33.32 55.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.513 1.133 . . . . 0.0 109.295 -179.969 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 75' ' ' SER . . . . . 0.497 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 1.6 m -60.55 -48.85 79.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 0.0 109.99 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 76' ' ' TYR . . . . . 0.704 ' CG ' ' CE1' ' A' ' 36' ' ' PHE . 9.2 m-85 -62.66 -48.25 80.16 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 0.0 111.024 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -57.41 -49.28 74.25 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.477 1.111 . . . . 0.0 111.0 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 78' ' ' VAL . . . . . 0.625 ' HA ' HG12 ' A' ' 81' ' ' VAL . 3.2 p -68.36 -24.61 29.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.514 0.773 . . . . 0.0 109.294 179.95 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 79' ' ' THR . . . . . 0.494 ' O ' ' CB ' ' A' ' 83' ' ' SER . 0.9 OUTLIER -73.8 -34.88 64.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.566 1.166 . . . . 0.0 110.413 -179.973 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -74.85 -44.26 50.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.136 . . . . 0.0 110.278 -179.967 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 81' ' ' VAL . . . . . 0.625 HG12 ' HA ' ' A' ' 78' ' ' VAL . 9.6 p -71.69 -37.98 64.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.528 1.143 . . . . 0.0 109.29 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 82' ' ' GLU . . . . . 0.501 ' CB ' ' O ' ' A' ' 78' ' ' VAL . 15.2 tt0 -75.75 -27.46 58.1 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 110.274 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 83' ' ' SER . . . . . 0.494 ' CB ' ' O ' ' A' ' 79' ' ' THR . 6.2 t -73.2 -43.55 61.15 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.476 1.11 . . . . 0.0 110.0 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 7.6 tt0 -69.58 -44.58 70.52 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.509 1.131 . . . . 0.0 110.295 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 8.5 tttt -67.91 -46.06 72.62 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.477 1.111 . . . . 0.0 109.36 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 86' ' ' CYS . . . . . 0.5 ' CB ' ' O ' ' A' ' 82' ' ' GLU . 50.8 t -63.79 -34.62 78.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 108.286 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 5.2 m-20 -62.31 -49.06 77.13 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.517 1.136 . . . . 0.0 109.323 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 27.2 t30 -58.47 -44.76 89.44 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.542 1.151 . . . . 0.0 109.316 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -57.73 -46.5 84.35 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 109.355 179.965 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 6.3 t-105 -61.71 -40.62 95.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.516 1.135 . . . . 0.0 108.033 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 2.2 tt -59.76 -34.79 73.44 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.478 1.111 . . . . 0.0 109.31 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 4.0 m-85 -75.09 -42.78 56.01 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 111.017 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 4.2 tt . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.532 1.145 . . . . 0.0 109.297 -179.997 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.454 -0.259 0 N-CA-C 110.001 -0.37 . . . . 0.0 110.001 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 4.7 mmt180 -59.33 -41.07 88.27 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 110.277 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 24.8 t -70.58 -37.03 68.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.116 . . . . 0.0 109.322 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 10' ' ' ASP . . . . . 0.509 ' O ' ' HB2' ' A' ' 14' ' ' ALA . 0.8 OUTLIER -66.28 -32.92 74.62 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.138 . . . . 0.0 109.261 -179.986 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -76.61 -38.35 54.93 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.487 1.117 . . . . 0.0 109.304 -179.963 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -61.07 -51.19 70.2 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.12 . . . . 0.0 109.321 179.935 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 10.0 p -68.31 -37.7 78.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.499 1.125 . . . . 0.0 109.309 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.509 ' HB2' ' O ' ' A' ' 10' ' ' ASP . . . -56.65 -42.22 78.54 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.473 1.108 . . . . 0.0 109.298 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -70.7 -20.19 62.69 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.53 1.144 . . . . 0.0 109.267 -179.953 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.516 0 O-C-N 124.529 1.143 . . . . 0.0 109.288 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 9.0 t . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 108.299 -1.0 . . . . 0.0 108.299 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -70.73 -56.85 5.45 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.465 1.103 . . . . 0.0 110.325 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 28' ' ' SER . . . . . 0.402 ' CB ' ' OE1' ' A' ' 84' ' ' GLU . 0.1 OUTLIER -61.37 -34.71 75.76 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.515 1.135 . . . . 0.0 110.047 179.971 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 1.1 t-80 -63.55 -49.08 74.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 0.0 109.58 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -56.57 -49.2 75.56 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.479 1.112 . . . . 0.0 109.292 180.0 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -61.93 -36.7 82.14 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 0.0 110.993 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 32' ' ' MET . . . . . 0.477 ' O ' HG12 ' A' ' 35' ' ' VAL . 0.0 OUTLIER -61.42 -44.0 97.89 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.498 1.124 . . . . 0.0 110.998 -179.984 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.64 -42.22 87.06 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.461 1.101 . . . . 0.0 109.279 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -58.33 -52.68 51.27 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.463 1.102 . . . . 0.0 110.986 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 35' ' ' VAL . . . . . 0.82 ' O ' HG23 ' A' ' 39' ' ' VAL . 9.4 p -63.11 -33.51 61.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.468 0.746 . . . . 0.0 109.306 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 56.6 t80 -66.75 -42.49 86.12 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.115 . . . . 0.0 110.997 -179.961 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 37' ' ' THR . . . . . 0.449 ' HA ' HG22 ' A' ' 40' ' ' THR . 2.3 m -67.5 -37.73 83.27 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.467 1.104 . . . . 0.0 110.396 179.951 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 2.2 m-85 -74.0 -36.9 64.53 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.521 1.138 . . . . 0.0 111.005 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 0.82 HG23 ' O ' ' A' ' 35' ' ' VAL . 53.6 t -67.65 -39.63 82.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.484 1.115 . . . . 0.0 109.324 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 40' ' ' THR . . . . . 0.449 HG22 ' HA ' ' A' ' 37' ' ' THR . 13.7 t . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 0.0 110.424 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.011 0 N-CA-C 111.0 -0.84 . . . . 0.0 111.0 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 3.5 ttt -51.02 -45.38 61.22 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 0.762 . . . . 0.0 111.026 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -51.19 -50.96 58.01 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.534 1.146 . . . . 0.0 109.299 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 46' ' ' PHE . . . . . 0.436 ' O ' ' CE ' ' A' ' 50' ' ' MET . 30.8 m-85 -61.04 -37.36 82.31 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.547 1.154 . . . . 0.0 110.949 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -64.16 -38.17 95.57 Favored Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.47 1.107 . . . . 0.0 110.991 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -67.58 -49.01 65.23 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.488 0.758 . . . . 0.0 109.265 -179.949 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -59.63 -42.57 92.99 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.563 1.165 . . . . 0.0 110.31 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 50' ' ' MET . . . . . 0.436 ' CE ' ' O ' ' A' ' 46' ' ' PHE . 2.3 mpp? -62.04 -47.11 86.17 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.489 1.118 . . . . 0.0 111.018 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 1.5 m-85 -58.15 -43.28 87.27 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 111.012 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 8.3 mt -69.36 -34.0 60.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.454 1.097 . . . . 0.0 109.295 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 19.9 mm-40 -72.47 -24.16 61.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 1.132 . . . . 0.0 110.318 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 41.2 ttt-85 . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.472 1.108 . . . . 0.0 110.281 179.985 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 62' ' ' TRP . . . . . . . . . . . . . 17.4 p-90 . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 108.014 -1.106 . . . . 0.0 108.014 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 26.4 t -69.77 -50.56 42.0 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.109 . . . . 0.0 109.981 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 64' ' ' LEU . . . . . 0.479 ' O ' HG23 ' A' ' 68' ' ' VAL . 0.2 OUTLIER -71.67 -29.78 64.97 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.509 1.131 . . . . 0.0 109.319 179.989 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -67.17 -45.05 78.13 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.535 1.147 . . . . 0.0 109.296 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 66' ' ' VAL . . . . . 0.583 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 0.3 OUTLIER -71.87 -31.76 42.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.117 . . . . 0.0 109.31 -179.977 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.15 -29.7 63.06 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.549 1.155 . . . . 0.0 109.287 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 68' ' ' VAL . . . . . 0.479 HG23 ' O ' ' A' ' 64' ' ' LEU . 4.3 t -77.04 -53.12 15.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.536 1.147 . . . . 0.0 109.312 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 69' ' ' VAL . . . . . 0.515 ' CG1' ' N ' ' A' ' 70' ' ' ALA . 0.5 OUTLIER -63.04 -50.02 81.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.111 . . . . 0.0 109.307 -179.983 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 70' ' ' ALA . . . . . 0.639 ' O ' HG23 ' A' ' 74' ' ' VAL . . . -67.84 -32.32 72.76 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.478 1.111 . . . . 0.0 109.286 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 71' ' ' GLY . . . . . 0.491 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -68.59 -36.89 84.27 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.495 1.122 . . . . 0.0 111.019 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -70.31 -53.32 17.27 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 0.776 . . . . 0.0 109.965 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 3.9 t -60.07 -51.5 72.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.478 1.111 . . . . 0.0 109.296 -179.951 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 74' ' ' VAL . . . . . 0.639 HG23 ' O ' ' A' ' 70' ' ' ALA . 92.0 t -62.17 -30.35 48.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 109.276 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 75' ' ' SER . . . . . 0.491 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 1.9 t -66.18 -44.83 82.87 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 109.994 179.986 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 2.5 m-85 -63.67 -51.45 65.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.471 1.107 . . . . 0.0 110.972 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 77' ' ' GLY . . . . . 0.559 ' O ' HG12 ' A' ' 81' ' ' VAL . . . -61.95 -49.45 75.36 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.485 1.115 . . . . 0.0 110.978 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 78' ' ' VAL . . . . . 0.495 ' O ' ' CB ' ' A' ' 82' ' ' GLU . 54.4 t -64.19 -26.86 41.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.535 0.785 . . . . 0.0 109.33 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 79' ' ' THR . . . . . 0.445 ' CB ' ' O ' ' A' ' 75' ' ' SER . 1.8 m -74.18 -35.72 64.0 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.128 . . . . 0.0 110.44 179.948 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -70.08 -44.37 69.2 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.467 1.104 . . . . 0.0 110.3 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 81' ' ' VAL . . . . . 0.559 HG12 ' O ' ' A' ' 77' ' ' GLY . 5.6 p -74.98 -33.31 29.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.509 1.131 . . . . 0.0 109.283 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 82' ' ' GLU . . . . . 0.495 ' CB ' ' O ' ' A' ' 78' ' ' VAL . 1.4 tm-20 -72.02 -36.8 69.8 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.106 . . . . 0.0 110.255 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 12.8 t -69.57 -53.18 20.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.456 1.097 . . . . 0.0 110.015 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 84' ' ' GLU . . . . . 0.402 ' OE1' ' CB ' ' A' ' 28' ' ' SER . 0.7 OUTLIER -58.55 -47.82 82.94 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.561 1.163 . . . . 0.0 110.292 -179.983 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 31.4 tttp -67.35 -29.66 69.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.497 1.123 . . . . 0.0 109.273 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 1.2 m -62.67 -48.17 80.47 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 108.308 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 7.6 t30 -61.99 -47.97 82.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.134 . . . . 0.0 109.297 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 42.0 t30 -58.05 -35.69 71.7 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.456 1.097 . . . . 0.0 109.322 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -66.76 -44.83 80.37 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 0.0 109.305 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 2.9 t90 -56.85 -40.64 76.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 0.0 108.005 179.964 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 91' ' ' LEU . . . . . 0.415 HD23 ' N ' ' A' ' 92' ' ' PHE . 0.7 OUTLIER -62.21 -47.99 81.99 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.554 1.159 . . . . 0.0 109.322 -179.975 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 92' ' ' PHE . . . . . 0.415 ' N ' HD23 ' A' ' 91' ' ' LEU . 0.5 OUTLIER -57.42 -46.86 83.05 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.494 1.122 . . . . 0.0 111.021 179.988 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 6.0 tt . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.487 1.117 . . . . 0.0 109.313 179.985 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.454 -0.267 0 N-CA-C 109.979 -0.378 . . . . 0.0 109.979 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -58.04 -43.36 86.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.13 . . . . 0.0 110.28 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 73.4 t -62.43 -44.59 99.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.118 . . . . 0.0 109.288 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -62.0 -38.42 88.55 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.128 . . . . 0.0 109.337 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 2.3 t70 -61.92 -52.46 63.97 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.498 1.124 . . . . 0.0 109.28 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 12' ' ' ALA . . . . . 0.428 ' O ' ' HB3' ' A' ' 15' ' ' ALA . . . -51.15 -51.57 52.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 109.321 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 72.0 t -56.89 -47.58 82.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.124 . . . . 0.0 109.32 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -55.61 -35.55 65.97 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 109.303 -179.973 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 15' ' ' ALA . . . . . 0.428 ' HB3' ' O ' ' A' ' 12' ' ' ALA . . . -66.69 -30.75 71.07 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.126 . . . . 0.0 109.284 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 1.2 tttp . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.44 1.088 . . . . 0.0 109.288 -179.991 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 108.313 -0.995 . . . . 0.0 108.313 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -69.87 -58.14 4.22 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.467 1.104 . . . . 0.0 110.257 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -55.76 -41.16 73.6 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.495 1.122 . . . . 0.0 110.012 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -60.45 -48.45 81.69 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 109.609 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -55.74 -51.9 65.76 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.137 . . . . 0.0 109.359 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 21.7 t80 -56.43 -46.29 80.34 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.114 . . . . 0.0 110.993 179.962 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 32' ' ' MET . . . . . . . . . . . . . 2.0 ttp -60.26 -42.29 95.04 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.486 1.116 . . . . 0.0 111.017 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -58.26 -48.98 78.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.113 . . . . 0.0 109.304 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 34' ' ' GLY . . . . . 0.726 ' O ' HG22 ' A' ' 37' ' ' THR . . . -56.29 -50.18 63.85 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.498 1.124 . . . . 0.0 110.973 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 35' ' ' VAL . . . . . 0.462 ' O ' HG12 ' A' ' 39' ' ' VAL . 78.9 t -62.44 -32.6 55.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.503 0.766 . . . . 0.0 109.319 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 10.0 t80 -62.24 -48.14 81.27 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.497 1.123 . . . . 0.0 110.995 -179.959 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 37' ' ' THR . . . . . 0.726 HG22 ' O ' ' A' ' 34' ' ' GLY . 10.0 t -68.53 -33.39 74.04 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.109 . . . . 0.0 110.416 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 1.8 m-85 -66.3 -52.72 44.54 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 111.001 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 0.462 HG12 ' O ' ' A' ' 35' ' ' VAL . 12.3 p -66.18 -30.8 51.06 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 0.0 109.287 179.971 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 40' ' ' THR . . . . . 0.409 ' O ' HG22 ' A' ' 40' ' ' THR . 80.8 m . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 110.433 180.0 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 43' ' ' GLY . . . . . 0.428 ' O ' ' N ' ' A' ' 46' ' ' PHE . . . . . . . . 0 CA--C 1.53 0.986 0 N-CA-C 111.029 -0.828 . . . . 0.0 111.029 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 2.4 mtt -37.66 -46.65 0.89 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.456 0.739 . . . . 0.0 110.925 -179.954 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -55.7 -51.13 68.37 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.499 1.125 . . . . 0.0 109.288 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 46' ' ' PHE . . . . . 0.428 ' N ' ' O ' ' A' ' 43' ' ' GLY . 21.1 m-85 -61.78 -37.94 86.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.452 1.095 . . . . 0.0 111.007 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -59.0 -46.69 93.34 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.483 1.115 . . . . 0.0 110.99 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -63.36 -49.16 74.98 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 0.754 . . . . 0.0 109.296 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 2.8 mt-30 -55.34 -43.95 75.45 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.493 1.121 . . . . 0.0 110.259 -179.957 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 15.5 mtt -61.33 -47.46 85.82 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 110.96 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 1.2 t80 -56.28 -41.17 75.42 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.511 1.132 . . . . 0.0 110.963 -179.964 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 59.5 mt -74.16 -33.95 36.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.43 1.081 . . . . 0.0 109.303 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -74.85 -15.68 60.71 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.544 1.153 . . . . 0.0 110.274 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.548 1.155 . . . . 0.0 110.282 -179.946 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 62' ' ' TRP . . . . . . . . . . . . . 24.1 t90 . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 108.002 -1.11 . . . . 0.0 108.002 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 63' ' ' SER . . . . . 0.468 ' O ' HG12 ' A' ' 66' ' ' VAL . 20.3 t -67.5 -43.53 80.67 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.504 1.127 . . . . 0.0 109.987 -179.988 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 64' ' ' LEU . . . . . 0.815 ' O ' HG23 ' A' ' 68' ' ' VAL . 0.1 OUTLIER -74.08 -31.85 63.0 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.44 1.088 . . . . 0.0 109.274 -179.974 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 65' ' ' LEU . . . . . 0.413 ' O ' HG23 ' A' ' 69' ' ' VAL . 2.3 tt -67.76 -44.5 77.33 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.491 1.119 . . . . 0.0 109.338 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 66' ' ' VAL . . . . . 0.569 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 6.0 p -72.18 -31.84 40.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.461 1.101 . . . . 0.0 109.286 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.58 -29.46 62.42 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.518 1.136 . . . . 0.0 109.333 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 68' ' ' VAL . . . . . 0.815 HG23 ' O ' ' A' ' 64' ' ' LEU . 41.7 t -78.12 -50.79 18.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 109.306 179.942 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 69' ' ' VAL . . . . . 0.413 HG23 ' O ' ' A' ' 65' ' ' LEU . 92.9 t -64.9 -50.62 74.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 0.0 109.259 -179.957 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 70' ' ' ALA . . . . . 0.569 ' HB3' ' O ' ' A' ' 66' ' ' VAL . . . -67.69 -36.11 80.05 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.522 1.139 . . . . 0.0 109.279 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 71' ' ' GLY . . . . . 0.501 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -67.26 -34.08 84.57 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.464 1.103 . . . . 0.0 110.971 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -70.68 -53.14 16.87 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.465 0.744 . . . . 0.0 109.979 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 71.7 t -60.6 -52.13 65.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.47 1.106 . . . . 0.0 109.332 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 74' ' ' VAL . . . . . . . . . . . . . 44.6 t -61.0 -33.01 54.06 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.477 1.111 . . . . 0.0 109.313 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 75' ' ' SER . . . . . 0.501 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 1.8 m -62.07 -49.49 75.73 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.12 . . . . 0.0 110.007 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 76' ' ' TYR . . . . . 0.49 ' O ' HG22 ' A' ' 79' ' ' THR . 3.5 m-85 -59.96 -51.44 69.66 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.488 1.117 . . . . 0.0 110.974 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -61.4 -34.5 88.53 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.517 1.136 . . . . 0.0 111.0 -179.947 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 78' ' ' VAL . . . . . 0.509 ' O ' ' CB ' ' A' ' 82' ' ' GLU . 4.9 t -74.22 -27.93 22.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.524 0.779 . . . . 0.0 109.259 -179.972 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 79' ' ' THR . . . . . 0.49 HG22 ' O ' ' A' ' 76' ' ' TYR . 0.5 OUTLIER -74.01 -36.66 64.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 110.402 -179.999 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 2.1 mtt-85 -73.31 -44.55 58.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 110.311 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 61.8 t -70.8 -44.45 76.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 109.314 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 82' ' ' GLU . . . . . 0.509 ' CB ' ' O ' ' A' ' 78' ' ' VAL . 1.8 tt0 -68.53 -28.77 67.28 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.493 1.121 . . . . 0.0 110.298 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 83' ' ' SER . . . . . 0.474 ' CB ' ' O ' ' A' ' 79' ' ' THR . 3.4 m -69.41 -52.01 30.99 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.099 . . . . 0.0 109.999 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -59.65 -44.52 93.51 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.481 1.113 . . . . 0.0 110.296 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 9.2 ttmt -69.27 -32.77 72.17 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.497 1.123 . . . . 0.0 109.332 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 86' ' ' CYS . . . . . 0.401 ' SG ' ' O ' ' A' ' 82' ' ' GLU . 2.2 m -68.38 -37.75 80.71 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.465 1.103 . . . . 0.0 108.315 179.959 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 60.6 m-20 -65.28 -48.9 71.57 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.507 1.129 . . . . 0.0 109.346 179.927 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -59.48 -44.51 93.04 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 0.0 109.315 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -61.99 -44.23 97.17 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.509 1.131 . . . . 0.0 109.295 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 1.1 t90 -57.11 -39.58 75.36 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.525 1.141 . . . . 0.0 107.985 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -61.82 -47.54 84.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 109.304 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 9.7 m-85 -59.15 -51.27 70.73 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 110.975 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.132 . . . . 0.0 109.297 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 7' ' ' SER . . . . . 0.4 ' O ' ' OD1' ' A' ' 11' ' ' ASP . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 110.006 -0.368 . . . . 0.0 110.006 . . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -63.92 -45.88 87.3 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.544 1.153 . . . . 0.0 110.278 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 55.4 t -64.68 -41.05 91.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 0.0 109.318 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 3.9 t0 -63.83 -32.92 74.59 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.546 1.153 . . . . 0.0 109.3 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 11' ' ' ASP . . . . . 0.4 ' OD1' ' O ' ' A' ' 7' ' ' SER . 0.7 OUTLIER -73.79 -40.38 63.47 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 109.339 179.941 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -58.83 -48.62 80.7 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.516 1.135 . . . . 0.0 109.321 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 12.0 p -67.03 -37.51 79.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.139 . . . . 0.0 109.313 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -55.95 -41.98 75.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 109.301 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -65.22 -26.96 68.35 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.479 1.112 . . . . 0.0 109.299 -179.954 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 0.0 109.332 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 19.7 t . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 108.307 -0.997 . . . . 0.0 108.307 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -71.66 -52.27 18.77 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.496 1.123 . . . . 0.0 110.299 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 20.9 t -61.44 -35.0 76.37 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.142 . . . . 0.0 109.984 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -67.74 -45.98 73.43 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 0.0 109.624 179.966 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -57.04 -44.15 82.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.274 179.969 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 1.4 t80 -64.1 -48.07 77.59 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.464 1.102 . . . . 0.0 110.967 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 32' ' ' MET . . . . . 0.486 ' O ' ' CB ' ' A' ' 36' ' ' PHE . 0.0 OUTLIER -64.1 -25.45 68.1 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.482 1.114 . . . . 0.0 111.028 179.974 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -73.73 -49.04 27.53 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.563 1.164 . . . . 0.0 109.301 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 34' ' ' GLY . . . . . 0.44 ' O ' HG22 ' A' ' 37' ' ' THR . . . -64.68 -43.01 96.97 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.487 1.117 . . . . 0.0 111.038 179.972 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 55.5 t -69.76 -33.76 57.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.499 0.764 . . . . 0.0 109.268 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 36' ' ' PHE . . . . . 0.486 ' CB ' ' O ' ' A' ' 32' ' ' MET . 2.5 t80 -65.06 -48.07 75.08 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.547 1.155 . . . . 0.0 110.984 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 37' ' ' THR . . . . . 0.44 HG22 ' O ' ' A' ' 34' ' ' GLY . 3.1 t -68.83 -34.22 75.13 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.113 . . . . 0.0 110.379 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 1.6 m-85 -63.9 -47.03 82.2 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.465 1.103 . . . . 0.0 111.029 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 88.7 t -72.35 -30.48 35.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.528 1.142 . . . . 0.0 109.239 -179.97 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 1.8 m . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 110.398 -179.976 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 43' ' ' GLY . . . . . 0.439 ' O ' ' N ' ' A' ' 46' ' ' PHE . . . . . . . . 0 CA--C 1.53 0.989 0 N-CA-C 110.983 -0.847 . . . . 0.0 110.983 . . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -38.7 -40.3 0.59 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.462 0.742 . . . . 0.0 111.024 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -57.66 -50.93 71.56 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 0.0 109.343 179.946 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 46' ' ' PHE . . . . . 0.439 ' N ' ' O ' ' A' ' 43' ' ' GLY . 24.5 m-85 -60.63 -36.75 79.41 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.112 . . . . 0.0 111.019 179.97 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -58.97 -54.08 41.07 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.487 1.117 . . . . 0.0 110.998 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 13.3 tp -58.59 -49.06 78.85 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.47 0.747 . . . . 0.0 109.281 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 49' ' ' GLN . . . . . 0.484 ' HB3' HD13 ' A' ' 64' ' ' LEU . 0.2 OUTLIER -57.62 -30.81 65.65 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 110.282 -179.976 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -72.83 -40.21 65.96 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.484 1.115 . . . . 0.0 110.991 -179.965 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 15.2 t80 -68.51 -40.63 80.76 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 110.968 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 52' ' ' ILE . . . . . 0.465 ' CD1' ' HA ' ' A' ' 49' ' ' GLN . 5.1 pt -73.27 -48.24 43.44 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.523 1.14 . . . . 0.0 109.313 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -70.07 -16.94 63.21 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.495 1.122 . . . . 0.0 110.324 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.496 1.123 . . . . 0.0 110.299 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 62' ' ' TRP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.347 0 N-CA-C 108.001 -1.111 . . . . 0.0 108.001 . . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -64.31 -50.67 66.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 0.0 109.972 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 64' ' ' LEU . . . . . 0.484 HD13 ' HB3' ' A' ' 49' ' ' GLN . 0.5 OUTLIER -62.48 -38.72 90.95 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.453 1.096 . . . . 0.0 109.324 179.99 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 1.9 tt -64.07 -36.12 82.96 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 109.324 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 66' ' ' VAL . . . . . 0.418 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 3.8 t -72.42 -36.29 54.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.437 1.085 . . . . 0.0 109.289 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -72.25 -29.69 64.17 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.491 1.12 . . . . 0.0 109.311 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 13.1 t -76.69 -52.38 17.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 109.322 179.972 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 28.2 t -61.59 -50.24 81.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 109.326 179.959 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 70' ' ' ALA . . . . . 0.502 ' O ' HG12 ' A' ' 74' ' ' VAL . . . -67.55 -32.65 73.57 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.494 1.121 . . . . 0.0 109.286 179.962 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 71' ' ' GLY . . . . . 0.502 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -68.07 -35.24 83.35 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.546 1.154 . . . . 0.0 111.027 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -72.0 -53.07 14.12 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.438 0.728 . . . . 0.0 109.988 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 78.9 t -59.66 -52.1 64.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.574 1.171 . . . . 0.0 109.269 -179.978 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 74' ' ' VAL . . . . . 0.742 ' O ' HG13 ' A' ' 78' ' ' VAL . 3.2 p -61.22 -33.77 57.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.481 1.113 . . . . 0.0 109.291 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 75' ' ' SER . . . . . 0.502 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 3.3 t -64.67 -39.89 94.46 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.549 1.155 . . . . 0.0 110.015 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 1.2 t80 -66.74 -48.66 68.44 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.487 1.117 . . . . 0.0 110.963 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -62.65 -47.28 90.37 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.543 1.152 . . . . 0.0 110.986 -179.948 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 78' ' ' VAL . . . . . 0.742 HG13 ' O ' ' A' ' 74' ' ' VAL . 11.5 m -69.09 -24.75 28.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.479 0.752 . . . . 0.0 109.294 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 79' ' ' THR . . . . . 0.492 ' CB ' ' O ' ' A' ' 75' ' ' SER . 1.3 m -73.98 -36.17 64.52 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 110.453 179.943 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -73.75 -44.13 57.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 0.0 110.302 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 53.9 t -71.12 -44.02 74.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.131 . . . . 0.0 109.333 179.963 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 82' ' ' GLU . . . . . 0.502 ' CB ' ' O ' ' A' ' 78' ' ' VAL . 64.0 tt0 -66.57 -32.97 74.65 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 0.0 110.275 -179.982 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 28.3 t -69.04 -47.06 66.31 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.486 1.116 . . . . 0.0 109.972 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -58.86 -49.78 76.45 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.466 1.104 . . . . 0.0 110.306 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 21.2 tttt -66.41 -38.08 86.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.109 . . . . 0.0 109.279 -179.947 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 1.6 m -59.82 -42.94 94.6 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.502 1.126 . . . . 0.0 108.288 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 87' ' ' ASN . . . . . 0.443 ' HA ' ' CE3' ' A' ' 90' ' ' TRP . 1.1 t30 -63.37 -48.32 78.39 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 109.291 -179.954 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 47.3 t30 -57.87 -38.68 76.17 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.501 1.126 . . . . 0.0 109.284 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 1.1 tp -64.74 -40.94 96.16 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 0.0 109.254 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 90' ' ' TRP . . . . . 0.443 ' CE3' ' HA ' ' A' ' 87' ' ' ASN . 28.9 m0 -60.13 -42.17 94.26 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.562 1.164 . . . . 0.0 108.0 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 6.6 tt -64.42 -41.81 96.41 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.489 1.118 . . . . 0.0 109.309 179.969 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 2.6 m-85 -61.14 -47.29 86.89 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.538 1.149 . . . . 0.0 111.028 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.529 1.143 . . . . 0.0 109.347 179.968 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 85.5 p . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.962 -0.384 . . . . 0.0 109.962 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.89 -45.98 72.91 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.534 1.146 . . . . 0.0 110.319 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 53.7 t -65.64 -38.28 81.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.532 1.145 . . . . 0.0 109.285 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 10' ' ' ASP . . . . . 0.456 ' O ' HG12 ' A' ' 13' ' ' VAL . 6.5 m-20 -64.08 -39.91 95.09 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.45 1.094 . . . . 0.0 109.294 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 71.8 m-20 -69.91 -39.71 76.03 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 109.259 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -57.3 -47.23 82.03 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.552 1.157 . . . . 0.0 109.325 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 13' ' ' VAL . . . . . 0.456 HG12 ' O ' ' A' ' 10' ' ' ASP . 10.6 p -70.09 -32.61 51.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.114 . . . . 0.0 109.336 179.95 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -57.32 -43.8 83.65 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.11 . . . . 0.0 109.33 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -70.25 -20.96 63.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.116 . . . . 0.0 109.327 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 0.0 109.308 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 1.8 m . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 108.264 -1.013 . . . . 0.0 108.264 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -70.51 -45.33 65.82 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.473 1.108 . . . . 0.0 110.307 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -60.51 -44.86 95.55 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.483 1.114 . . . . 0.0 110.03 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 5.2 t60 -61.61 -48.9 78.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.477 1.11 . . . . 0.0 109.593 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -59.38 -39.98 85.07 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.461 1.101 . . . . 0.0 109.295 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 17.7 t80 -64.61 -34.83 79.19 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.467 1.105 . . . . 0.0 111.009 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 32' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -68.72 -44.5 73.73 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.467 1.105 . . . . 0.0 110.976 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 2.7 tttp -68.62 -40.9 80.16 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 0.0 109.32 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -63.97 -52.92 40.86 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.465 1.103 . . . . 0.0 110.975 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 35' ' ' VAL . . . . . 0.484 ' O ' HG23 ' A' ' 39' ' ' VAL . 0.5 OUTLIER -59.72 -36.4 65.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.507 0.769 . . . . 0.0 109.322 179.966 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 50.6 t80 -61.44 -48.15 82.46 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.525 1.141 . . . . 0.0 110.963 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 3.3 m -63.02 -37.02 85.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 110.399 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -66.72 -49.22 66.74 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.453 1.096 . . . . 0.0 110.977 -179.944 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 0.484 HG23 ' O ' ' A' ' 35' ' ' VAL . 85.2 t -63.52 -29.86 48.35 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.556 1.16 . . . . 0.0 109.315 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 40' ' ' THR . . . . . 0.439 HG22 ' O ' ' A' ' 40' ' ' THR . 42.5 m . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 110.373 -179.946 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 43' ' ' GLY . . . . . 0.451 ' O ' ' N ' ' A' ' 46' ' ' PHE . . . . . . . . 0 CA--C 1.53 1.025 0 N-CA-C 111.02 -0.832 . . . . 0.0 111.02 . . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 1.2 ttt -37.12 -45.3 0.6 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.532 0.784 . . . . 0.0 111.016 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -54.1 -51.32 64.54 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.566 1.167 . . . . 0.0 109.321 180.0 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 46' ' ' PHE . . . . . 0.451 ' N ' ' O ' ' A' ' 43' ' ' GLY . 1.7 m-85 -59.78 -35.27 74.31 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.449 1.093 . . . . 0.0 111.011 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -70.24 -38.17 71.69 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.488 1.118 . . . . 0.0 110.977 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -62.86 -49.52 74.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 0.749 . . . . 0.0 109.284 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 3.9 pt20 -65.87 -35.8 81.67 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.516 1.135 . . . . 0.0 110.316 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 50' ' ' MET . . . . . 0.406 ' SD ' HD12 ' A' ' 64' ' ' LEU . 22.5 ttp -65.3 -45.67 83.47 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 1.106 . . . . 0.0 111.019 179.949 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 2.2 t80 -63.11 -44.71 94.88 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.478 1.111 . . . . 0.0 110.971 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 32.9 mt -66.89 -37.44 79.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.548 1.155 . . . . 0.0 109.307 -179.982 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 31.3 mt-30 -77.8 -15.93 58.72 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.521 1.138 . . . . 0.0 110.305 179.963 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.5 0 O-C-N 124.544 1.152 . . . . 0.0 110.304 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 62' ' ' TRP . . . . . . . . . . . . . 10.2 t-105 . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 107.97 -1.122 . . . . 0.0 107.97 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 63' ' ' SER . . . . . 0.461 ' O ' ' HB2' ' A' ' 67' ' ' ALA . 1.7 t -72.04 -39.17 69.28 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 110.007 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 64' ' ' LEU . . . . . 0.417 ' O ' HG23 ' A' ' 68' ' ' VAL . 5.7 tt -74.27 -38.91 63.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.476 1.11 . . . . 0.0 109.303 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 30.7 tp -66.97 -44.39 80.6 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.518 1.136 . . . . 0.0 109.306 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 66' ' ' VAL . . . . . 0.628 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 1.8 p -72.43 -31.76 39.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.552 1.158 . . . . 0.0 109.302 179.963 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 67' ' ' ALA . . . . . 0.461 ' HB2' ' O ' ' A' ' 63' ' ' SER . . . -72.47 -31.79 65.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.13 . . . . 0.0 109.312 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 68' ' ' VAL . . . . . 0.417 HG23 ' O ' ' A' ' 64' ' ' LEU . 8.3 t -78.38 -53.12 14.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.461 1.101 . . . . 0.0 109.316 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 69' ' ' VAL . . . . . 0.456 ' O ' HG23 ' A' ' 73' ' ' VAL . 54.7 t -60.9 -50.5 80.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.472 1.108 . . . . 0.0 109.305 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 70' ' ' ALA . . . . . 0.628 ' HB3' ' O ' ' A' ' 66' ' ' VAL . . . -70.19 -31.85 69.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.518 1.136 . . . . 0.0 109.261 -179.971 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . -65.11 -41.61 96.99 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.471 1.107 . . . . 0.0 110.977 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -70.45 -53.03 18.01 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.478 0.752 . . . . 0.0 110.015 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 73' ' ' VAL . . . . . 0.456 HG23 ' O ' ' A' ' 69' ' ' VAL . 92.2 t -55.13 -49.11 74.6 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.495 1.122 . . . . 0.0 109.322 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 74' ' ' VAL . . . . . 0.476 ' O ' HG23 ' A' ' 78' ' ' VAL . 46.8 t -65.95 -30.84 51.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.121 . . . . 0.0 109.32 179.964 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 75' ' ' SER . . . . . 0.483 ' O ' ' CB ' ' A' ' 79' ' ' THR . 0.4 OUTLIER -66.22 -45.14 81.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.128 . . . . 0.0 109.979 179.996 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 3.3 t80 -66.21 -51.24 59.63 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.122 . . . . 0.0 110.99 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -60.17 -49.17 81.53 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.483 1.115 . . . . 0.0 111.022 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 78' ' ' VAL . . . . . 0.476 HG23 ' O ' ' A' ' 74' ' ' VAL . 76.6 t -66.36 -27.87 41.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.464 0.744 . . . . 0.0 109.298 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 79' ' ' THR . . . . . 0.483 ' CB ' ' O ' ' A' ' 75' ' ' SER . 1.3 m -70.82 -36.2 72.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 0.0 110.418 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.93 -44.15 61.52 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 110.299 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 72.3 t -70.52 -36.95 68.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.47 1.106 . . . . 0.0 109.3 179.976 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 82' ' ' GLU . . . . . 0.513 ' O ' ' CB ' ' A' ' 86' ' ' CYS . 32.9 tt0 -72.49 -30.6 64.67 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.481 1.113 . . . . 0.0 110.331 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 33.4 t -72.06 -43.97 64.06 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 0.0 109.988 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -64.94 -47.4 77.83 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.477 1.11 . . . . 0.0 110.257 -179.967 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -69.92 -31.77 69.71 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 0.0 109.312 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 86' ' ' CYS . . . . . 0.513 ' CB ' ' O ' ' A' ' 82' ' ' GLU . 13.0 t -70.44 -34.01 71.97 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.538 1.149 . . . . 0.0 108.315 179.945 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 1.6 t-20 -69.21 -46.58 67.05 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.561 1.163 . . . . 0.0 109.266 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 1.3 m120 -63.16 -45.91 89.63 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.531 1.145 . . . . 0.0 109.342 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 2.1 mm? -59.91 -41.25 91.27 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.472 1.108 . . . . 0.0 109.29 179.961 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 90' ' ' TRP . . . . . 0.478 ' HA ' HD23 ' A' ' 93' ' ' LEU . 0.8 OUTLIER -61.17 -44.86 96.64 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 108.022 -179.992 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -56.98 -47.88 79.73 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 109.301 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 5.1 m-85 -57.56 -46.93 83.35 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.477 1.111 . . . . 0.0 111.03 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 93' ' ' LEU . . . . . 0.594 ' C ' HD12 ' A' ' 93' ' ' LEU . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.486 1.116 . . . . 0.0 109.306 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 15.0 t . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.98 -0.378 . . . . 0.0 109.98 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -64.79 -45.52 85.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 1.142 . . . . 0.0 110.342 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 9' ' ' VAL . . . . . 0.547 ' O ' HG13 ' A' ' 13' ' ' VAL . 76.3 t -71.62 -32.66 46.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.515 1.134 . . . . 0.0 109.312 179.956 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 8.1 m-20 -67.93 -39.89 83.43 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 0.0 109.272 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 1.6 t0 -73.44 -33.25 64.83 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.497 1.123 . . . . 0.0 109.284 -179.955 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -64.94 -50.37 66.69 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.115 . . . . 0.0 109.297 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 13' ' ' VAL . . . . . 0.547 HG13 ' O ' ' A' ' 9' ' ' VAL . 19.9 m -66.92 -35.89 75.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.108 . . . . 0.0 109.306 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -59.52 -42.07 91.43 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 109.337 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -65.08 -21.18 66.78 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.478 1.111 . . . . 0.0 109.299 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.481 1.113 . . . . 0.0 109.272 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 27.4 t . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 108.307 -0.998 . . . . 0.0 108.307 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -73.68 -53.44 10.41 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.479 1.112 . . . . 0.0 110.313 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 46.4 p -59.79 -33.07 71.23 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.452 1.095 . . . . 0.0 109.971 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 2.9 m-70 -69.82 -48.05 60.48 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.489 1.118 . . . . 0.0 109.588 -179.983 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -53.56 -47.23 70.25 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 109.262 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 8.0 t80 -61.14 -51.2 70.07 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.475 1.109 . . . . 0.0 110.993 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 32' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -58.07 -34.23 69.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.105 . . . . 0.0 110.975 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -69.61 -45.0 69.57 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.49 1.119 . . . . 0.0 109.326 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -58.22 -41.36 94.81 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.526 1.141 . . . . 0.0 111.029 179.956 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 65.7 t -66.68 -46.36 86.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.544 0.79 . . . . 0.0 109.257 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 36' ' ' PHE . . . . . 0.539 ' O ' HG22 ' A' ' 39' ' ' VAL . 3.0 t80 -52.27 -46.21 65.75 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.54 1.15 . . . . 0.0 110.993 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 5.9 m -70.87 -33.75 70.92 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 110.413 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 67.2 t80 -66.28 -39.52 89.45 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.461 1.101 . . . . 0.0 111.028 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 0.539 HG22 ' O ' ' A' ' 36' ' ' PHE . 33.7 m -74.16 -37.93 47.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.556 1.16 . . . . 0.0 109.308 179.958 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 17.3 m . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.134 . . . . 0.0 110.366 -179.957 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.052 0 N-CA-C 111.005 -0.838 . . . . 0.0 111.005 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -56.07 -39.82 72.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 0.764 . . . . 0.0 110.964 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -64.47 -51.13 64.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.478 1.111 . . . . 0.0 109.313 -179.96 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 46' ' ' PHE . . . . . 0.469 ' HB3' ' CG2' ' A' ' 66' ' ' VAL . 15.7 m-85 -61.15 -31.86 71.58 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.499 1.124 . . . . 0.0 111.007 179.944 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -67.7 -48.0 58.39 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.483 1.115 . . . . 0.0 111.004 -179.966 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -59.55 -49.22 78.6 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.52 0.777 . . . . 0.0 109.278 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -57.6 -43.2 84.48 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.109 . . . . 0.0 110.334 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -66.15 -38.44 88.11 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.137 . . . . 0.0 110.989 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 1.9 t80 -61.85 -41.73 98.17 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.12 . . . . 0.0 110.978 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 89.1 mt -69.08 -41.79 81.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.546 1.154 . . . . 0.0 109.354 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 48.9 tt0 -72.78 -16.77 61.62 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 0.0 110.316 179.939 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 54' ' ' ARG . . . . . 0.402 ' HD2' ' CE3' ' A' ' 62' ' ' TRP . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.471 1.107 . . . . 0.0 110.318 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 62' ' ' TRP . . . . . 0.402 ' CE3' ' HD2' ' A' ' 54' ' ' ARG . 0.2 OUTLIER . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 107.968 -1.123 . . . . 0.0 107.968 . . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 63' ' ' SER . . . . . 0.403 ' O ' ' CB ' ' A' ' 67' ' ' ALA . 0.3 OUTLIER -71.98 -40.26 68.73 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.525 1.141 . . . . 0.0 109.963 -179.974 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 64' ' ' LEU . . . . . 0.781 ' O ' HG23 ' A' ' 68' ' ' VAL . 0.5 OUTLIER -74.0 -36.95 64.55 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.135 . . . . 0.0 109.319 -179.953 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -68.32 -44.5 75.24 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.515 1.134 . . . . 0.0 109.286 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 66' ' ' VAL . . . . . 0.613 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 1.5 p -72.14 -32.3 42.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.466 1.104 . . . . 0.0 109.305 -179.975 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 67' ' ' ALA . . . . . 0.403 ' CB ' ' O ' ' A' ' 63' ' ' SER . . . -73.18 -30.01 63.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 0.0 109.333 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 68' ' ' VAL . . . . . 0.781 HG23 ' O ' ' A' ' 64' ' ' LEU . 40.3 t -78.19 -52.84 15.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.473 1.108 . . . . 0.0 109.319 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 42.3 t -62.54 -50.18 80.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.492 1.12 . . . . 0.0 109.323 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 70' ' ' ALA . . . . . 0.613 ' HB3' ' O ' ' A' ' 66' ' ' VAL . . . -69.22 -32.19 71.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.553 1.158 . . . . 0.0 109.313 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 71' ' ' GLY . . . . . 0.503 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -67.11 -39.73 92.76 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.478 1.111 . . . . 0.0 111.0 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 2.1 t -71.6 -52.71 16.68 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 0.766 . . . . 0.0 110.044 179.957 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 53.9 t -57.51 -51.93 63.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.112 . . . . 0.0 109.287 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 74' ' ' VAL . . . . . 0.61 HG12 ' O ' ' A' ' 70' ' ' ALA . 3.5 p -64.08 -30.65 50.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.456 1.097 . . . . 0.0 109.272 -179.956 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 75' ' ' SER . . . . . 0.503 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 2.6 t -66.89 -44.05 81.84 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.539 1.149 . . . . 0.0 109.976 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 3.4 m-85 -64.83 -51.23 63.24 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.49 1.119 . . . . 0.0 111.034 179.96 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -62.2 -48.32 83.64 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.512 1.133 . . . . 0.0 110.993 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 78' ' ' VAL . . . . . 0.587 HG12 ' CD ' ' A' ' 82' ' ' GLU . 74.8 t -66.07 -25.44 35.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.487 0.757 . . . . 0.0 109.245 -179.962 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 79' ' ' THR . . . . . 0.486 ' CB ' ' O ' ' A' ' 75' ' ' SER . 1.5 m -75.24 -36.03 61.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.45 1.094 . . . . 0.0 110.428 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -71.41 -44.1 65.55 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 110.272 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 81' ' ' VAL . . . . . 0.551 HG22 ' HA ' ' A' ' 78' ' ' VAL . 17.0 m -69.66 -45.02 78.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.478 1.111 . . . . 0.0 109.276 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 82' ' ' GLU . . . . . 0.587 ' CD ' HG12 ' A' ' 78' ' ' VAL . 90.2 mt-10 -65.7 -31.39 72.37 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.474 1.109 . . . . 0.0 110.301 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 34.6 t -69.01 -48.64 62.52 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.495 1.122 . . . . 0.0 110.022 179.962 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -65.09 -49.97 67.93 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 110.336 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -63.62 -32.01 73.36 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 109.306 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 86' ' ' CYS . . . . . 0.501 ' CB ' ' O ' ' A' ' 82' ' ' GLU . 7.3 t -67.0 -43.91 81.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.531 1.144 . . . . 0.0 108.299 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 34.6 t30 -60.41 -49.17 78.65 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.46 1.1 . . . . 0.0 109.291 -179.944 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -61.07 -42.64 98.87 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 0.0 109.289 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 89' ' ' LEU . . . . . 0.688 ' O ' HD13 ' A' ' 93' ' ' LEU . 2.1 mm? -63.09 -32.98 74.48 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.126 . . . . 0.0 109.28 -179.954 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 16.9 t90 -65.56 -47.47 75.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.134 . . . . 0.0 107.986 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -57.52 -46.51 83.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.133 . . . . 0.0 109.282 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -62.13 -45.25 94.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.466 1.104 . . . . 0.0 110.963 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 93' ' ' LEU . . . . . 0.688 HD13 ' O ' ' A' ' 89' ' ' LEU . 6.5 mp . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 109.315 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 110.005 -0.369 . . . . 0.0 110.005 . . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -58.22 -48.35 80.66 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.472 1.107 . . . . 0.0 110.293 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 9' ' ' VAL . . . . . 0.602 ' O ' HG12 ' A' ' 13' ' ' VAL . 13.5 p -67.66 -36.96 77.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.523 1.139 . . . . 0.0 109.295 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 10' ' ' ASP . . . . . 0.519 ' O ' ' HB2' ' A' ' 14' ' ' ALA . 11.1 t70 -62.31 -32.26 72.98 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.48 1.113 . . . . 0.0 109.262 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 2.0 t0 -77.01 -48.27 18.39 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.499 1.124 . . . . 0.0 109.313 -179.964 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -53.43 -51.15 63.56 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.518 1.136 . . . . 0.0 109.262 -179.952 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 13' ' ' VAL . . . . . 0.602 HG12 ' O ' ' A' ' 9' ' ' VAL . 14.6 p -66.38 -41.13 88.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 0.0 109.28 -179.96 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.519 ' HB2' ' O ' ' A' ' 10' ' ' ASP . . . -57.29 -29.92 64.28 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 109.301 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -73.95 -17.21 61.04 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.125 . . . . 0.0 109.312 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.487 1.117 . . . . 0.0 109.311 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 6.6 t . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 108.32 -0.992 . . . . 0.0 108.32 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -70.02 -52.36 24.8 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.463 1.102 . . . . 0.0 110.294 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 28' ' ' SER . . . . . 0.495 ' O ' ' CB ' ' A' ' 32' ' ' MET . 0.6 OUTLIER -63.37 -27.03 69.03 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.46 1.1 . . . . 0.0 109.999 -179.99 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -70.93 -48.99 50.52 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 109.606 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -64.23 -51.93 61.24 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 109.333 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -58.87 -48.72 80.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.541 1.151 . . . . 0.0 111.046 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 32' ' ' MET . . . . . 0.495 ' CB ' ' O ' ' A' ' 28' ' ' SER . 3.7 ttm -58.33 -42.59 87.13 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.512 1.132 . . . . 0.0 110.97 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 55.4 tttt -58.23 -49.37 77.31 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 109.322 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -60.34 -46.39 94.4 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.487 1.117 . . . . 0.0 110.975 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 35' ' ' VAL . . . . . 0.403 ' O ' HG12 ' A' ' 39' ' ' VAL . 23.0 t -60.94 -37.55 77.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.453 0.737 . . . . 0.0 109.289 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 3.8 t80 -63.35 -44.0 96.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.549 1.156 . . . . 0.0 111.011 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 1.8 m -66.55 -33.91 76.74 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.484 1.115 . . . . 0.0 110.364 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 31.7 t80 -70.48 -56.15 7.26 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.442 1.089 . . . . 0.0 110.99 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 0.403 HG12 ' O ' ' A' ' 35' ' ' VAL . 14.5 p -56.8 -35.27 45.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.464 1.103 . . . . 0.0 109.302 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 40' ' ' THR . . . . . 0.447 HG22 ' O ' ' A' ' 40' ' ' THR . 50.5 m . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 0.0 110.37 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.001 0 N-CA-C 111.0 -0.84 . . . . 0.0 111.0 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -56.05 -44.01 78.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.454 0.738 . . . . 0.0 111.008 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -50.95 -51.31 53.66 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.45 1.094 . . . . 0.0 109.29 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 2.5 m-85 -60.78 -41.37 95.43 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.495 1.122 . . . . 0.0 111.007 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -63.5 -34.23 89.4 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.464 1.103 . . . . 0.0 111.022 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 48' ' ' LEU . . . . . 0.448 ' O ' HG22 ' A' ' 52' ' ' ILE . 0.8 OUTLIER -67.98 -49.58 60.83 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.464 0.744 . . . . 0.0 109.28 -179.984 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 49' ' ' GLN . . . . . 0.495 ' O ' ' CB ' ' A' ' 53' ' ' GLN . 0.7 OUTLIER -64.6 -31.84 73.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 110.315 179.999 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -69.68 -48.12 60.83 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.455 1.097 . . . . 0.0 110.989 -179.978 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 1.9 m-85 -60.03 -45.24 93.46 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.539 1.149 . . . . 0.0 110.979 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 52' ' ' ILE . . . . . 0.448 HG22 ' O ' ' A' ' 48' ' ' LEU . 10.2 tt -74.06 -26.01 20.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 0.0 109.314 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 53' ' ' GLN . . . . . 0.495 ' CB ' ' O ' ' A' ' 49' ' ' GLN . 2.0 tm0? -80.27 -18.65 48.73 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.107 . . . . 0.0 110.311 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 110.317 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 62' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 108.044 -1.095 . . . . 0.0 108.044 . . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 63' ' ' SER . . . . . 0.648 ' O ' HG12 ' A' ' 66' ' ' VAL . 3.5 t -63.06 -52.18 63.77 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.461 1.101 . . . . 0.0 109.997 179.948 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 64' ' ' LEU . . . . . 0.413 ' O ' HG23 ' A' ' 68' ' ' VAL . 0.2 OUTLIER -70.04 -29.84 66.98 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.133 . . . . 0.0 109.324 -179.987 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 41.5 tp -66.27 -43.74 85.56 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.483 1.115 . . . . 0.0 109.323 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 66' ' ' VAL . . . . . 0.648 HG12 ' O ' ' A' ' 63' ' ' SER . 8.4 p -72.72 -31.67 37.8 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.475 1.109 . . . . 0.0 109.301 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -71.18 -36.17 71.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 0.0 109.302 179.959 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 68' ' ' VAL . . . . . 0.413 HG23 ' O ' ' A' ' 64' ' ' LEU . 24.3 t -75.71 -53.17 16.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.464 1.103 . . . . 0.0 109.293 -179.969 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 46.2 t -58.53 -50.27 79.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.532 1.145 . . . . 0.0 109.307 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 70' ' ' ALA . . . . . 0.636 ' O ' HG12 ' A' ' 74' ' ' VAL . . . -67.92 -30.91 70.35 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.119 . . . . 0.0 109.303 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 71' ' ' GLY . . . . . 0.488 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -67.75 -36.92 88.2 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.566 1.167 . . . . 0.0 110.994 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -72.47 -52.99 13.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.505 0.768 . . . . 0.0 110.038 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 96.6 t -59.02 -52.11 64.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 0.0 109.271 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 74' ' ' VAL . . . . . 0.651 ' O ' HG23 ' A' ' 78' ' ' VAL . 4.1 p -61.99 -33.51 58.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.529 1.143 . . . . 0.0 109.279 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 75' ' ' SER . . . . . 0.488 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 1.6 m -61.52 -49.22 77.61 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.534 1.146 . . . . 0.0 109.97 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 2.2 t80 -60.9 -51.48 69.1 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.504 1.128 . . . . 0.0 110.997 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -60.47 -37.46 93.28 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.568 1.167 . . . . 0.0 110.988 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 78' ' ' VAL . . . . . 0.651 HG23 ' O ' ' A' ' 74' ' ' VAL . 48.7 t -73.24 -26.95 23.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.544 0.791 . . . . 0.0 109.292 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 79' ' ' THR . . . . . 0.484 ' O ' ' CB ' ' A' ' 83' ' ' SER . 0.4 OUTLIER -73.55 -36.51 65.66 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.448 1.093 . . . . 0.0 110.379 -179.999 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -73.92 -44.32 55.49 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.132 . . . . 0.0 110.329 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 79.7 t -70.94 -40.6 76.57 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.485 1.115 . . . . 0.0 109.287 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 82' ' ' GLU . . . . . 0.508 ' O ' ' CB ' ' A' ' 86' ' ' CYS . 0.9 OUTLIER -73.54 -26.43 60.85 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.469 1.106 . . . . 0.0 110.296 -179.988 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 83' ' ' SER . . . . . 0.484 ' CB ' ' O ' ' A' ' 79' ' ' THR . 3.3 m -71.6 -49.05 43.97 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 110.001 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 8.2 tt0 -65.45 -45.35 84.11 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.135 . . . . 0.0 110.31 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.81 -40.38 88.06 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 109.314 179.952 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 86' ' ' CYS . . . . . 0.508 ' CB ' ' O ' ' A' ' 82' ' ' GLU . 9.6 t -61.79 -43.04 99.63 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.51 1.131 . . . . 0.0 108.334 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 21.1 t-20 -60.48 -50.05 75.1 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 0.0 109.29 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -58.82 -40.59 84.6 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.522 1.139 . . . . 0.0 109.289 -179.945 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -59.53 -42.82 93.19 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.527 1.142 . . . . 0.0 109.306 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 90' ' ' TRP . . . . . 0.491 ' CD1' ' C ' ' A' ' 90' ' ' TRP . 0.1 OUTLIER -60.35 -44.32 95.67 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.565 1.166 . . . . 0.0 108.022 179.986 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 2.9 mt -63.87 -30.68 71.74 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.456 1.097 . . . . 0.0 109.3 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 3.0 m-85 -74.96 -38.55 61.67 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.537 1.148 . . . . 0.0 111.026 179.965 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 93' ' ' LEU . . . . . 0.484 ' C ' HD23 ' A' ' 93' ' ' LEU . 1.1 tt . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.487 1.117 . . . . 0.0 109.25 -179.926 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 95.0 p . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 110.011 -0.366 . . . . 0.0 110.011 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -57.38 -38.15 73.77 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 110.307 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 9' ' ' VAL . . . . . 0.602 ' O ' HG12 ' A' ' 13' ' ' VAL . 52.4 t -70.0 -41.43 79.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 0.0 109.272 -179.978 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 10' ' ' ASP . . . . . 0.564 ' O ' ' HB2' ' A' ' 14' ' ' ALA . 13.0 t0 -63.19 -32.75 74.22 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.522 1.138 . . . . 0.0 109.313 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -73.43 -44.59 57.94 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.531 1.144 . . . . 0.0 109.322 179.992 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -59.13 -52.73 64.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 109.285 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 13' ' ' VAL . . . . . 0.602 HG12 ' O ' ' A' ' 9' ' ' VAL . 12.7 p -64.59 -36.72 78.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.537 1.148 . . . . 0.0 109.349 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.564 ' HB2' ' O ' ' A' ' 10' ' ' ASP . . . -58.07 -37.73 75.02 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.533 1.145 . . . . 0.0 109.295 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -72.92 -18.24 61.42 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.13 . . . . 0.0 109.298 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 0.0 109.334 179.939 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 3.5 t . . . . . 0 N--CA 1.452 -0.333 0 N-CA-C 108.315 -0.995 . . . . 0.0 108.315 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 10.9 mt-30 -74.28 -47.12 36.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 110.284 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -62.15 -35.57 79.18 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.141 . . . . 0.0 110.05 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -70.16 -46.75 64.04 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.491 1.119 . . . . 0.0 109.663 179.964 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -60.33 -42.86 96.54 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 109.34 179.948 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 1.1 t80 -69.03 -36.92 78.26 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.144 . . . . 0.0 111.046 179.973 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 32' ' ' MET . . . . . 0.625 ' O ' HG12 ' A' ' 35' ' ' VAL . 5.6 mtt -62.53 -53.29 56.89 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 0.0 110.941 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 16.1 mttt -62.74 -41.04 98.99 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.524 1.14 . . . . 0.0 109.343 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -58.32 -53.13 48.29 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.493 1.121 . . . . 0.0 111.035 179.948 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 35' ' ' VAL . . . . . 0.625 HG12 ' O ' ' A' ' 32' ' ' MET . 8.8 p -62.61 -29.85 47.87 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.523 0.778 . . . . 0.0 109.296 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 9.9 t80 -69.83 -45.32 68.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.499 1.125 . . . . 0.0 110.995 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 15.9 m -66.07 -34.74 78.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.127 . . . . 0.0 110.402 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -74.12 -52.62 12.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.13 . . . . 0.0 111.015 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 0.8 OUTLIER -58.02 -32.46 43.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.567 1.167 . . . . 0.0 109.319 180.0 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 4.2 m . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 110.377 179.969 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 43' ' ' GLY . . . . . 0.447 ' O ' ' N ' ' A' ' 46' ' ' PHE . . . . . . . . 0 CA--C 1.529 0.965 0 N-CA-C 111.027 -0.829 . . . . 0.0 111.027 . . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 44' ' ' MET . . . . . 0.412 ' C ' ' O ' ' A' ' 43' ' ' GLY . 36.7 mtt -36.57 -49.11 0.73 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.438 0.728 . . . . 0.0 111.02 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -55.89 -50.58 70.26 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.479 1.112 . . . . 0.0 109.312 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 46' ' ' PHE . . . . . 0.447 ' N ' ' O ' ' A' ' 43' ' ' GLY . 2.6 m-85 -60.81 -36.33 78.79 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.525 1.141 . . . . 0.0 111.013 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -58.62 -52.66 51.71 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.498 1.124 . . . . 0.0 110.993 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -59.6 -49.04 79.31 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 0.787 . . . . 0.0 109.317 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 77.2 mt-30 -56.13 -39.53 72.39 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.451 1.094 . . . . 0.0 110.282 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -67.12 -42.91 83.71 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 110.974 -179.96 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 1.3 t80 -58.24 -44.05 88.1 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.535 1.147 . . . . 0.0 111.012 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 0.3 OUTLIER -74.16 -39.53 50.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.468 1.105 . . . . 0.0 109.32 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 62.3 mt-30 -69.76 -14.79 62.95 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 0.0 110.309 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.526 1.141 . . . . 0.0 110.307 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 62' ' ' TRP . . . . . 0.903 ' O ' HG23 ' A' ' 66' ' ' VAL . 5.3 t90 . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 107.997 -1.112 . . . . 0.0 107.997 . . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 47.3 t -65.11 -52.24 56.56 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 110.0 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 64' ' ' LEU . . . . . 0.555 ' O ' HG23 ' A' ' 68' ' ' VAL . 3.9 mm? -65.9 -34.73 78.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 109.306 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 3.7 tt -67.01 -37.94 85.06 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 109.294 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 66' ' ' VAL . . . . . 0.903 HG23 ' O ' ' A' ' 62' ' ' TRP . 74.0 t -72.56 -34.95 49.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 0.0 109.297 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.36 -29.29 62.54 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.542 1.151 . . . . 0.0 109.254 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 68' ' ' VAL . . . . . 0.555 HG23 ' O ' ' A' ' 64' ' ' LEU . 23.3 t -77.5 -53.1 15.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 0.0 109.303 -179.981 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 69' ' ' VAL . . . . . 0.514 ' CG1' ' N ' ' A' ' 70' ' ' ALA . 0.5 OUTLIER -63.39 -50.07 80.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.14 . . . . 0.0 109.292 -179.987 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 70' ' ' ALA . . . . . 0.606 ' HB3' ' O ' ' A' ' 66' ' ' VAL . . . -68.29 -32.94 73.44 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.528 1.143 . . . . 0.0 109.288 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 71' ' ' GLY . . . . . 0.493 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -68.24 -36.26 84.56 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.547 1.154 . . . . 0.0 110.995 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 30.9 t -70.77 -52.4 20.95 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.513 0.772 . . . . 0.0 110.023 179.945 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 77.5 t -60.21 -51.05 77.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.496 1.122 . . . . 0.0 109.321 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 74' ' ' VAL . . . . . 0.467 HG23 ' O ' ' A' ' 70' ' ' ALA . 68.3 t -63.25 -30.5 49.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 0.0 109.278 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 75' ' ' SER . . . . . 0.493 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 2.1 m -66.02 -43.78 86.63 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 109.977 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 69.2 t80 -65.83 -51.47 58.63 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.524 1.14 . . . . 0.0 110.962 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -60.93 -49.03 83.11 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.471 1.107 . . . . 0.0 111.001 -179.957 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 78' ' ' VAL . . . . . 0.441 HG12 ' O ' ' A' ' 74' ' ' VAL . 2.8 p -65.65 -28.58 44.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.484 0.755 . . . . 0.0 109.322 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 79' ' ' THR . . . . . 0.499 ' O ' ' CB ' ' A' ' 83' ' ' SER . 1.4 m -70.84 -35.82 72.6 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.479 1.112 . . . . 0.0 110.403 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.29 -44.24 63.06 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.116 . . . . 0.0 110.323 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 84.5 t -67.88 -49.34 69.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.497 1.123 . . . . 0.0 109.27 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -65.34 -33.37 75.81 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.432 1.083 . . . . 0.0 110.291 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 83' ' ' SER . . . . . 0.499 ' CB ' ' O ' ' A' ' 79' ' ' THR . 4.8 t -63.34 -49.25 74.67 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.516 1.135 . . . . 0.0 110.017 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 4.4 tt0 -62.12 -42.36 99.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.123 . . . . 0.0 110.286 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.48 -35.38 80.12 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.567 1.167 . . . . 0.0 109.328 179.953 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 3.6 t -70.37 -37.88 74.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.142 . . . . 0.0 108.326 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 5.8 t30 -62.85 -44.19 96.78 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 109.345 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 1.1 m120 -66.64 -40.06 88.54 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 1.106 . . . . 0.0 109.309 179.96 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 89' ' ' LEU . . . . . 0.737 HD23 HD13 ' A' ' 93' ' ' LEU . 0.2 OUTLIER -63.83 -39.95 95.45 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 109.325 179.972 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 18.5 t90 -68.18 -39.12 82.62 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.494 1.121 . . . . 0.0 108.003 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -58.67 -42.42 88.43 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 109.293 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 7.5 m-85 -71.15 -48.22 53.21 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 0.0 110.984 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 93' ' ' LEU . . . . . 0.737 HD13 HD23 ' A' ' 89' ' ' LEU . 2.9 mp . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.529 1.143 . . . . 0.0 109.289 -179.953 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 1.7 t . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 110.03 -0.359 . . . . 0.0 110.03 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -56.98 -45.23 83.1 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.566 1.167 . . . . 0.0 110.328 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 9' ' ' VAL . . . . . 0.537 ' O ' HG13 ' A' ' 13' ' ' VAL . 78.2 t -65.49 -33.81 66.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.139 . . . . 0.0 109.294 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 10' ' ' ASP . . . . . 0.403 ' O ' HG22 ' A' ' 13' ' ' VAL . 0.1 OUTLIER -65.95 -37.78 86.9 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.501 1.126 . . . . 0.0 109.304 -179.966 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -73.29 -36.17 66.24 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.494 1.121 . . . . 0.0 109.281 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -59.96 -50.57 73.24 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.479 1.112 . . . . 0.0 109.311 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 13' ' ' VAL . . . . . 0.537 HG13 ' O ' ' A' ' 9' ' ' VAL . 6.1 m -69.11 -35.03 66.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.107 . . . . 0.0 109.291 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -59.39 -42.49 91.83 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.471 1.107 . . . . 0.0 109.347 179.952 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -72.49 -18.2 61.69 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.551 1.157 . . . . 0.0 109.306 179.963 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.507 1.13 . . . . 0.0 109.283 -179.965 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.454 -0.269 0 N-CA-C 108.265 -1.013 . . . . 0.0 108.265 . . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 15.0 tm0? -71.3 -53.52 13.97 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 110.284 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 9.3 t -66.01 -27.66 68.29 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.455 1.097 . . . . 0.0 110.031 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 10.8 t60 -69.11 -49.1 60.16 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.116 . . . . 0.0 109.606 179.969 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -59.46 -50.97 71.87 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.508 1.13 . . . . 0.0 109.3 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 19.6 t80 -63.21 -35.3 79.85 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.551 1.157 . . . . 0.0 110.981 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 32' ' ' MET . . . . . 0.481 ' O ' HG12 ' A' ' 35' ' ' VAL . 0.0 OUTLIER -61.58 -43.78 98.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 0.0 111.002 179.984 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 13.7 tmtt? -67.61 -44.04 78.99 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.531 1.145 . . . . 0.0 109.298 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -56.81 -53.0 47.41 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.49 1.119 . . . . 0.0 111.048 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 35' ' ' VAL . . . . . 0.481 HG12 ' O ' ' A' ' 32' ' ' MET . 12.9 p -59.91 -39.77 81.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.526 0.78 . . . . 0.0 109.302 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 29.7 t80 -56.16 -48.18 76.81 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.444 1.09 . . . . 0.0 110.965 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 3.7 m -66.23 -34.74 78.7 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.49 1.118 . . . . 0.0 110.447 -180.0 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 1.2 t80 -64.43 -54.32 34.59 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.46 1.1 . . . . 0.0 111.006 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 89.8 t -60.48 -36.46 69.79 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.47 1.106 . . . . 0.0 109.281 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 97.2 m . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 110.39 -179.979 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.005 0 N-CA-C 110.982 -0.847 . . . . 0.0 110.982 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 7.5 ptt? -51.45 -45.72 62.78 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.477 0.751 . . . . 0.0 110.991 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -50.86 -51.24 53.29 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.502 1.126 . . . . 0.0 109.291 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 9.5 m-85 -61.68 -35.05 76.87 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 0.0 111.007 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -68.49 -34.47 79.3 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.461 1.101 . . . . 0.0 110.968 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -69.0 -49.53 56.95 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 0.775 . . . . 0.0 109.304 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -65.44 -30.86 71.7 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.142 . . . . 0.0 110.28 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 1.2 ttp -67.84 -47.92 67.63 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 0.0 111.023 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 1.5 m-85 -63.83 -41.11 97.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 0.0 111.03 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 32.9 mm -72.28 -32.33 42.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.506 1.129 . . . . 0.0 109.297 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 49.5 mm-40 -80.74 -16.78 52.96 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.565 1.165 . . . . 0.0 110.273 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 46.6 ttt180 . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 110.326 -179.996 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 62' ' ' TRP . . . . . . . . . . . . . 1.1 t-105 . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 107.979 -1.119 . . . . 0.0 107.979 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 63' ' ' SER . . . . . 0.414 ' O ' ' CB ' ' A' ' 67' ' ' ALA . 7.0 t -71.37 -45.67 62.28 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.487 1.117 . . . . 0.0 109.977 -179.949 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 64' ' ' LEU . . . . . 0.658 HD13 HG23 ' A' ' 68' ' ' VAL . 0.2 OUTLIER -73.9 -31.11 62.96 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.479 1.112 . . . . 0.0 109.273 -179.955 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 2.9 tt -70.64 -47.16 61.43 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.463 1.102 . . . . 0.0 109.3 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 66' ' ' VAL . . . . . 0.615 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 0.8 OUTLIER -72.25 -32.93 44.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.242 -179.976 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 67' ' ' ALA . . . . . 0.414 ' CB ' ' O ' ' A' ' 63' ' ' SER . . . -73.12 -29.81 63.17 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.531 1.144 . . . . 0.0 109.336 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 68' ' ' VAL . . . . . 0.658 HG23 HD13 ' A' ' 64' ' ' LEU . 5.0 t -78.21 -53.04 14.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.466 1.103 . . . . 0.0 109.304 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 55.0 t -62.3 -50.39 80.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 109.319 179.971 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 70' ' ' ALA . . . . . 0.615 ' HB3' ' O ' ' A' ' 66' ' ' VAL . . . -68.75 -33.51 74.02 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.442 1.089 . . . . 0.0 109.294 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 71' ' ' GLY . . . . . 0.504 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -66.71 -36.33 91.1 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.504 1.127 . . . . 0.0 110.976 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -71.87 -51.87 20.19 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.479 0.752 . . . . 0.0 110.006 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 40.2 t -58.49 -51.45 71.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.511 1.132 . . . . 0.0 109.27 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 74' ' ' VAL . . . . . 0.503 ' O ' HG23 ' A' ' 78' ' ' VAL . 40.2 t -64.39 -30.82 51.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.5 1.125 . . . . 0.0 109.27 -179.955 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 75' ' ' SER . . . . . 0.504 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 2.3 t -66.43 -43.78 84.7 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.538 1.148 . . . . 0.0 109.998 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 21.3 t80 -65.4 -51.24 61.73 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.491 1.12 . . . . 0.0 110.993 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -61.47 -47.34 91.22 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.554 1.159 . . . . 0.0 110.979 -179.953 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 78' ' ' VAL . . . . . 0.503 HG23 ' O ' ' A' ' 74' ' ' VAL . 77.2 t -68.12 -24.58 30.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.467 0.745 . . . . 0.0 109.324 179.957 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 79' ' ' THR . . . . . 0.501 ' O ' ' CB ' ' A' ' 83' ' ' SER . 1.3 m -74.62 -36.04 62.93 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.557 1.16 . . . . 0.0 110.391 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -73.61 -44.11 57.93 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.454 1.096 . . . . 0.0 110.291 179.963 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 53.6 t -71.31 -49.04 50.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 0.0 109.293 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 82' ' ' GLU . . . . . 0.497 ' CB ' ' O ' ' A' ' 78' ' ' VAL . 0.4 OUTLIER -61.93 -37.55 85.13 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.521 1.138 . . . . 0.0 110.306 179.988 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 83' ' ' SER . . . . . 0.501 ' CB ' ' O ' ' A' ' 79' ' ' THR . 12.9 t -64.22 -49.86 70.31 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 0.0 110.007 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 10.0 tt0 -57.83 -39.96 78.9 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.512 1.133 . . . . 0.0 110.289 -179.989 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 14.1 tttt -70.92 -36.46 72.69 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.545 1.153 . . . . 0.0 109.308 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -65.94 -37.9 87.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.112 . . . . 0.0 108.27 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 4.2 m-20 -65.7 -47.63 74.73 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 109.317 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 18.9 m-20 -62.21 -38.34 88.81 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 109.326 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -65.98 -41.85 90.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.44 1.087 . . . . 0.0 109.304 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 4.2 m95 -64.37 -42.67 96.05 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.484 1.115 . . . . 0.0 108.044 179.964 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -58.17 -45.64 87.14 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.134 . . . . 0.0 109.318 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 8.1 m-85 -64.46 -46.96 80.81 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 111.001 179.949 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 4.4 tp . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 109.308 -179.998 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.994 -0.373 . . . . 0.0 109.994 . . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.69 -30.3 69.78 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.54 1.15 . . . . 0.0 110.299 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 9' ' ' VAL . . . . . 0.454 ' O ' HG23 ' A' ' 13' ' ' VAL . 77.6 t -69.9 -45.52 76.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.539 1.15 . . . . 0.0 109.293 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 6.3 t0 -65.76 -36.83 84.67 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.537 1.148 . . . . 0.0 109.301 -179.942 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 30.4 t0 -65.56 -47.58 75.34 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.109 . . . . 0.0 109.308 179.943 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -58.27 -49.03 78.54 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.472 1.108 . . . . 0.0 109.29 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 13' ' ' VAL . . . . . 0.454 HG23 ' O ' ' A' ' 9' ' ' VAL . 54.0 t -57.93 -38.77 68.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.123 . . . . 0.0 109.279 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.48 -42.16 96.05 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.117 . . . . 0.0 109.32 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -67.17 -17.25 64.76 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 0.0 109.305 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.547 1.155 . . . . 0.0 109.33 179.976 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 7.8 t . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 108.309 -0.997 . . . . 0.0 108.309 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -71.14 -53.2 15.36 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.538 1.149 . . . . 0.0 110.326 179.963 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 55.8 p -61.32 -38.03 85.39 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.129 . . . . 0.0 109.989 -180.0 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -62.22 -49.28 76.4 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.544 1.153 . . . . 0.0 109.609 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -54.66 -51.68 64.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 109.262 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 1.7 t80 -61.82 -34.89 76.75 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.105 . . . . 0.0 110.992 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 32' ' ' MET . . . . . 0.48 ' O ' HG12 ' A' ' 35' ' ' VAL . 2.7 tpp -60.39 -45.68 92.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 0.0 110.979 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 2.3 mtmt -66.06 -47.5 74.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 109.275 -179.957 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -54.5 -53.09 40.67 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.506 1.129 . . . . 0.0 111.022 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 35' ' ' VAL . . . . . 0.605 ' O ' HG12 ' A' ' 39' ' ' VAL . 7.8 p -62.46 -32.89 56.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.472 0.748 . . . . 0.0 109.306 179.965 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -58.8 -48.21 82.07 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.488 1.118 . . . . 0.0 111.002 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 8.1 m -69.54 -36.59 76.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.127 . . . . 0.0 110.395 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 2.1 m-85 -61.23 -56.1 24.47 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.534 1.146 . . . . 0.0 110.964 -179.97 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 0.605 HG12 ' O ' ' A' ' 35' ' ' VAL . 11.0 p -63.48 -35.35 72.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 109.3 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 96.2 m . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 110.372 -179.996 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.988 0 N-CA-C 111.023 -0.831 . . . . 0.0 111.023 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -55.18 -46.36 75.8 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 0.757 . . . . 0.0 110.96 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -50.92 -51.31 53.34 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.529 1.143 . . . . 0.0 109.326 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 10.1 m-85 -60.63 -36.45 78.65 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.541 1.15 . . . . 0.0 111.043 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -68.74 -33.94 76.86 Favored Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.518 1.136 . . . . 0.0 111.041 179.953 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -67.77 -49.65 61.3 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.453 0.737 . . . . 0.0 109.274 -179.954 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 1.1 tp-100 -65.93 -33.96 77.02 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.507 1.129 . . . . 0.0 110.311 -179.974 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 1.6 mtp -66.63 -48.17 70.28 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.134 . . . . 0.0 111.024 179.971 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 13.5 t80 -64.43 -36.37 83.94 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.547 1.154 . . . . 0.0 111.037 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 70.9 mt -65.13 -46.44 91.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.515 1.134 . . . . 0.0 109.307 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 18.2 pt20 -77.48 -14.04 59.78 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.5 1.125 . . . . 0.0 110.249 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 1.7 ttm180 . . . . . 0 C--N 1.324 -0.522 0 O-C-N 124.536 1.147 . . . . 0.0 110.311 179.983 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 62' ' ' TRP . . . . . 0.787 ' O ' HG23 ' A' ' 66' ' ' VAL . 5.3 t-105 . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 107.973 -1.121 . . . . 0.0 107.973 . . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 29.6 t -66.93 -50.58 61.92 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 110.029 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 20.7 tp -63.04 -44.24 96.44 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.263 -179.96 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 11.1 tp -60.2 -35.1 74.64 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.534 1.146 . . . . 0.0 109.295 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 66' ' ' VAL . . . . . 0.787 HG23 ' O ' ' A' ' 62' ' ' TRP . 34.2 t -72.2 -34.47 49.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 0.0 109.307 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.29 -29.85 63.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 109.257 -179.962 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 24.8 t -76.86 -53.11 15.57 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.533 1.146 . . . . 0.0 109.292 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 70.0 t -63.0 -50.24 80.36 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.493 1.121 . . . . 0.0 109.308 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 70' ' ' ALA . . . . . 0.642 ' O ' HG12 ' A' ' 74' ' ' VAL . . . -66.97 -33.02 74.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 109.334 179.969 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 71' ' ' GLY . . . . . 0.538 ' HA2' HG12 ' A' ' 74' ' ' VAL . . . -68.93 -34.82 77.75 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.442 1.089 . . . . 0.0 111.047 179.92 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -71.02 -53.06 16.08 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.536 0.786 . . . . 0.0 110.02 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 61.8 t -61.31 -50.42 80.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.104 . . . . 0.0 109.333 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 74' ' ' VAL . . . . . 0.642 HG12 ' O ' ' A' ' 70' ' ' ALA . 4.9 p -62.63 -30.56 49.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 109.325 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 75' ' ' SER . . . . . 0.488 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 1.8 m -65.33 -43.9 89.49 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 110.051 179.936 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 3.3 m-85 -66.18 -51.34 58.64 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.484 1.115 . . . . 0.0 110.994 -179.983 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -60.31 -49.09 82.42 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.487 1.117 . . . . 0.0 111.016 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 78' ' ' VAL . . . . . 0.422 HG12 ' O ' ' A' ' 74' ' ' VAL . 2.9 p -65.79 -30.34 49.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.505 0.768 . . . . 0.0 109.284 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 79' ' ' THR . . . . . 0.475 ' CB ' ' O ' ' A' ' 75' ' ' SER . 1.4 m -68.53 -36.24 78.57 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.511 1.132 . . . . 0.0 110.443 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 23.8 mtt180 -72.38 -44.24 62.8 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.554 1.159 . . . . 0.0 110.271 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 53.5 t -67.57 -39.75 82.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 0.0 109.287 -179.95 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 82' ' ' GLU . . . . . 0.501 ' O ' ' CB ' ' A' ' 86' ' ' CYS . 5.5 tt0 -73.11 -27.9 61.96 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.145 . . . . 0.0 110.307 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -68.85 -51.05 44.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.536 1.148 . . . . 0.0 109.977 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -65.34 -48.92 71.33 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.493 1.121 . . . . 0.0 110.309 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -62.05 -35.8 79.69 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.456 1.097 . . . . 0.0 109.298 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 86' ' ' CYS . . . . . 0.501 ' CB ' ' O ' ' A' ' 82' ' ' GLU . 9.9 t -64.89 -40.86 95.76 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 108.334 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 16.0 m-80 -60.27 -49.92 75.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.54 1.15 . . . . 0.0 109.304 -179.97 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 1.9 m-20 -60.63 -44.78 95.97 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.475 1.109 . . . . 0.0 109.242 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 6.3 tp -57.38 -40.04 77.35 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.495 1.122 . . . . 0.0 109.327 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 90' ' ' TRP . . . . . 0.436 ' CE3' ' O ' ' A' ' 90' ' ' TRP . 1.5 t-105 -61.11 -48.18 82.87 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.528 1.142 . . . . 0.0 108.039 179.959 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -53.5 -43.01 67.91 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.477 1.111 . . . . 0.0 109.27 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 2.4 m-85 -65.01 -49.3 70.75 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 0.0 111.014 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 93' ' ' LEU . . . . . 0.407 HD22 ' HA ' ' A' ' 93' ' ' LEU . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 0.0 109.296 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 31.5 p . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 110.037 -0.357 . . . . 0.0 110.037 . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 5.5 ttt180 -63.58 -35.96 82.24 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.529 1.143 . . . . 0.0 110.289 179.963 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 9' ' ' VAL . . . . . 0.762 ' O ' HG23 ' A' ' 13' ' ' VAL . 3.3 t -71.11 -39.26 73.92 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.528 1.143 . . . . 0.0 109.312 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 2.0 t70 -68.16 -32.06 72.06 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.511 1.132 . . . . 0.0 109.315 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 10.0 t0 -68.32 -55.91 10.42 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.438 1.086 . . . . 0.0 109.262 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -56.48 -47.93 78.21 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 109.307 179.962 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 13' ' ' VAL . . . . . 0.762 HG23 ' O ' ' A' ' 9' ' ' VAL . 76.5 t -57.57 -39.0 67.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.468 1.105 . . . . 0.0 109.307 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -63.91 -39.33 93.93 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.55 1.156 . . . . 0.0 109.326 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -67.68 -29.03 68.21 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.128 . . . . 0.0 109.329 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 30.6 mttm . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.099 . . . . 0.0 109.316 -179.999 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 43.5 t . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 108.277 -1.009 . . . . 0.0 108.277 . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -69.64 -55.31 10.39 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 110.314 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 28' ' ' SER . . . . . 0.518 ' HB3' HD21 ' A' ' 89' ' ' LEU . 37.5 t -58.38 -36.1 72.99 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.469 1.105 . . . . 0.0 110.0 179.965 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -67.37 -43.78 80.56 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.565 -179.956 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -56.5 -48.44 77.18 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.457 1.098 . . . . 0.0 109.245 -179.947 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 9.4 t80 -59.09 -49.53 77.52 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.51 1.131 . . . . 0.0 110.963 -179.969 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 32' ' ' MET . . . . . 0.495 ' O ' HG12 ' A' ' 35' ' ' VAL . 7.8 tmm? -58.53 -40.94 84.32 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.553 1.158 . . . . 0.0 111.034 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 29.1 mttt -65.72 -41.38 92.34 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.478 1.112 . . . . 0.0 109.299 179.97 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -56.72 -53.16 45.97 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.482 1.114 . . . . 0.0 110.95 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 35' ' ' VAL . . . . . 0.495 HG12 ' O ' ' A' ' 32' ' ' MET . 12.2 p -61.34 -37.4 77.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.511 0.771 . . . . 0.0 109.333 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 36' ' ' PHE . . . . . 0.556 ' CE1' HG13 ' A' ' 74' ' ' VAL . 0.3 OUTLIER -59.71 -48.01 83.36 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.491 1.119 . . . . 0.0 110.994 -179.997 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 18.5 m -64.82 -36.64 84.97 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.478 1.111 . . . . 0.0 110.406 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 2.0 t80 -64.53 -37.17 86.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.493 1.121 . . . . 0.0 110.985 -179.974 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 0.414 HG23 ' O ' ' A' ' 35' ' ' VAL . 58.1 t -74.08 -35.69 42.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.548 1.155 . . . . 0.0 109.273 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 40' ' ' THR . . . . . 0.406 HG22 ' O ' ' A' ' 40' ' ' THR . 78.8 m . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.147 . . . . 0.0 110.432 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 43' ' ' GLY . . . . . 0.438 ' O ' ' N ' ' A' ' 46' ' ' PHE . . . . . . . . 0 CA--C 1.53 1.027 0 N-CA-C 111.023 -0.831 . . . . 0.0 111.023 . . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 44' ' ' MET . . . . . 0.405 ' C ' ' O ' ' A' ' 43' ' ' GLY . 0.0 OUTLIER -37.13 -49.09 0.87 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 0.756 . . . . 0.0 111.009 179.951 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -56.12 -49.8 72.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 109.339 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 46' ' ' PHE . . . . . 0.438 ' N ' ' O ' ' A' ' 43' ' ' GLY . 78.2 m-85 -62.82 -30.4 71.46 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.447 1.092 . . . . 0.0 110.935 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -64.1 -54.07 32.71 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.503 1.127 . . . . 0.0 110.974 -179.957 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -59.71 -48.38 81.92 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.508 0.77 . . . . 0.0 109.265 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 1.6 tt0 -55.85 -48.28 75.79 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.452 1.095 . . . . 0.0 110.284 -179.957 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 50' ' ' MET . . . . . 0.4 ' SD ' ' O ' ' A' ' 46' ' ' PHE . 0.0 OUTLIER -61.48 -43.84 98.14 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.537 1.148 . . . . 0.0 110.997 -179.983 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -56.16 -42.44 77.04 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 0.0 111.0 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 42.7 mt -69.53 -36.72 72.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.505 1.128 . . . . 0.0 109.252 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -73.0 -18.68 61.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.131 . . . . 0.0 110.299 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.119 . . . . 0.0 110.34 179.971 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 62' ' ' TRP . . . . . . . . . . . . . 49.9 p-90 . . . . . 0 N--CA 1.452 -0.35 0 N-CA-C 107.999 -1.112 . . . . 0.0 107.999 . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 63' ' ' SER . . . . . 0.429 ' O ' ' CB ' ' A' ' 67' ' ' ALA . 16.7 t -71.98 -45.09 62.26 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 110.042 179.944 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 64' ' ' LEU . . . . . 0.543 HD13 HG23 ' A' ' 68' ' ' VAL . 0.2 OUTLIER -74.16 -32.66 63.2 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 0.0 109.257 -179.965 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 1.7 tp -70.34 -46.21 64.61 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.538 1.149 . . . . 0.0 109.312 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 66' ' ' VAL . . . . . 0.605 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 2.2 p -72.28 -33.06 44.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 0.0 109.318 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 67' ' ' ALA . . . . . 0.429 ' CB ' ' O ' ' A' ' 63' ' ' SER . . . -73.32 -29.82 62.94 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.499 1.124 . . . . 0.0 109.284 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 68' ' ' VAL . . . . . 0.543 HG23 HD13 ' A' ' 64' ' ' LEU . 3.0 t -78.14 -52.63 15.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.527 1.142 . . . . 0.0 109.253 -179.947 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 77.6 t -62.97 -50.23 80.43 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.543 1.152 . . . . 0.0 109.284 -179.968 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 70' ' ' ALA . . . . . 0.605 ' HB3' ' O ' ' A' ' 66' ' ' VAL . . . -69.3 -31.71 70.38 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.514 1.134 . . . . 0.0 109.308 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . -65.61 -45.35 89.92 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.495 1.122 . . . . 0.0 110.949 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -69.33 -47.63 63.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.447 0.734 . . . . 0.0 110.007 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 25.1 t -57.77 -48.55 83.35 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.492 1.12 . . . . 0.0 109.303 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 74' ' ' VAL . . . . . 0.592 ' O ' HG12 ' A' ' 78' ' ' VAL . 19.0 t -67.72 -30.69 49.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.529 1.143 . . . . 0.0 109.268 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 75' ' ' SER . . . . . 0.498 ' O ' ' CB ' ' A' ' 79' ' ' THR . 2.8 t -64.9 -49.07 71.89 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 1.124 . . . . 0.0 110.024 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 0.9 OUTLIER -67.05 -51.07 59.22 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.111 . . . . 0.0 110.975 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -57.65 -49.15 76.3 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.495 1.122 . . . . 0.0 110.977 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 78' ' ' VAL . . . . . 0.592 HG12 ' O ' ' A' ' 74' ' ' VAL . 2.5 p -69.92 -24.36 26.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.558 0.799 . . . . 0.0 109.305 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 79' ' ' THR . . . . . 0.51 ' O ' ' CB ' ' A' ' 83' ' ' SER . 1.1 m -70.78 -36.6 73.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.467 1.105 . . . . 0.0 110.418 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 4.2 ttt180 -76.84 -44.18 33.35 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 110.286 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 92.8 t -66.9 -43.03 89.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.13 . . . . 0.0 109.287 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 82' ' ' GLU . . . . . 0.502 ' O ' ' CB ' ' A' ' 86' ' ' CYS . 0.0 OUTLIER -74.23 -28.42 61.23 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.53 1.144 . . . . 0.0 110.251 -179.97 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 83' ' ' SER . . . . . 0.51 ' CB ' ' O ' ' A' ' 79' ' ' THR . 2.7 t -66.01 -48.49 70.97 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 110.013 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -70.17 -49.92 45.57 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.454 1.096 . . . . 0.0 110.314 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 85' ' ' LYS . . . . . 0.561 ' O ' HD13 ' A' ' 89' ' ' LEU . 8.0 mttp -59.77 -32.5 70.65 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 109.352 179.938 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 86' ' ' CYS . . . . . 0.502 ' CB ' ' O ' ' A' ' 82' ' ' GLU . 15.7 t -70.98 -41.66 70.7 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.135 . . . . 0.0 108.3 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 21.0 t-20 -56.89 -49.07 76.65 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.476 1.11 . . . . 0.0 109.354 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 8.5 m-20 -68.52 -41.07 80.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 0.0 109.275 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 89' ' ' LEU . . . . . 0.561 HD13 ' O ' ' A' ' 85' ' ' LYS . 2.1 mp -56.03 -40.12 72.96 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.577 1.173 . . . . 0.0 109.318 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -69.86 -43.12 72.54 Favored 'General case' 0 C--N 1.325 -0.473 0 N-CA-C 108.007 -1.108 . . . . 0.0 108.007 179.953 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -54.63 -42.56 71.37 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 1.124 . . . . 0.0 109.329 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 7.1 m-85 -74.3 -42.52 59.39 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 111.011 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.48 1.113 . . . . 0.0 109.295 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.282 0 CA-C-O 120.488 0.185 . . . . 0.0 111.043 . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 34.3 m -99.23 125.38 52.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.476 1.11 . . . . 0.0 109.298 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 5.9 m-80 -111.41 -59.19 2.01 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 109.277 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -160.41 109.07 1.67 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.099 . . . . 0.0 109.303 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 5' ' ' GLY . . . . . 0.41 ' O ' HG23 ' A' ' 9' ' ' VAL . . . -174.14 -96.78 0.1 Allowed Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.504 1.127 . . . . 0.0 110.987 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.759 HD22 ' C ' ' A' ' 6' ' ' LEU . 0.0 OUTLIER -67.81 -16.68 64.22 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 0.784 . . . . 0.0 109.337 179.966 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 7' ' ' SER . . . . . 0.411 ' N ' HD22 ' A' ' 6' ' ' LEU . 4.1 m -65.13 -50.86 64.39 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.438 1.087 . . . . 0.0 109.978 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 4.8 mtp180 -69.82 -31.15 68.89 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 110.297 179.953 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.824 ' O ' HG23 ' A' ' 13' ' ' VAL . 78.1 t -67.55 -45.92 84.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.531 1.144 . . . . 0.0 109.287 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -65.55 -39.59 91.88 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.516 1.135 . . . . 0.0 109.308 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -64.16 -45.76 87.03 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.444 1.09 . . . . 0.0 109.285 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -58.47 -42.37 87.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.462 1.101 . . . . 0.0 109.304 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.824 HG23 ' O ' ' A' ' 9' ' ' VAL . 90.1 t -63.0 -42.68 97.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 109.274 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -58.87 -40.99 86.01 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.512 1.133 . . . . 0.0 109.298 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -65.59 -21.94 66.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.141 . . . . 0.0 109.289 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -88.13 -33.94 18.05 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.441 1.088 . . . . 0.0 109.302 -179.966 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 3.3 m-70 -115.28 90.18 23.64 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.463 1.102 . . . . 0.0 109.583 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 108.64 2.76 Favored 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.492 1.785 . . . . 0.0 111.017 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -163.74 -64.84 0.02 OUTLIER Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.502 1.126 . . . . 0.0 111.044 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -84.93 -54.92 4.35 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.517 0.775 . . . . 0.0 109.335 179.94 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -56.62 -39.41 85.56 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.491 1.119 . . . . 0.0 111.008 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -63.78 -46.51 84.91 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.538 0.787 . . . . 0.0 110.291 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 4.1 t80 -63.19 -40.64 98.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.129 . . . . 0.0 110.987 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -61.19 -51.93 66.93 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.53 1.144 . . . . 0.0 109.292 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -62.44 -37.64 86.69 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 109.293 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -65.35 -28.96 69.66 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.531 1.145 . . . . 0.0 108.3 -179.967 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 4.5 tp60 -71.95 -55.11 8.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.441 1.088 . . . . 0.0 110.272 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 91.7 p -64.63 -26.14 68.26 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 110.028 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 1.8 t-80 -71.36 -48.86 47.54 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.482 1.114 . . . . 0.0 109.612 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -58.8 -52.03 67.46 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.462 1.101 . . . . 0.0 109.27 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 31' ' ' PHE . . . . . 0.594 ' O ' HG23 ' A' ' 35' ' ' VAL . 17.7 t80 -57.64 -45.72 85.1 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.484 1.115 . . . . 0.0 110.958 -179.961 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 32' ' ' MET . . . . . . . . . . . . . 25.9 ttt -64.82 -31.07 72.13 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.521 1.138 . . . . 0.0 110.98 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 2.6 tttp -66.77 -48.95 67.48 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 0.0 109.306 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -62.04 -41.07 99.66 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.505 1.128 . . . . 0.0 110.995 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 35' ' ' VAL . . . . . 0.594 HG23 ' O ' ' A' ' 31' ' ' PHE . 86.5 t -64.61 -37.43 80.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.488 0.757 . . . . 0.0 109.289 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 36' ' ' PHE . . . . . 0.403 ' HA ' HG12 ' A' ' 39' ' ' VAL . 16.3 t80 -66.47 -40.39 89.33 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.121 . . . . 0.0 111.037 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 37' ' ' THR . . . . . 0.424 ' HA ' HG22 ' A' ' 40' ' ' THR . 3.5 p -68.73 -35.63 77.37 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 110.38 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 44.9 t80 -71.49 -53.95 12.21 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.534 1.146 . . . . 0.0 110.981 -179.954 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.44 HG12 ' O ' ' A' ' 35' ' ' VAL . 13.6 p -55.81 -42.1 68.99 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.484 1.115 . . . . 0.0 109.315 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 40' ' ' THR . . . . . 0.424 HG22 ' HA ' ' A' ' 37' ' ' THR . 1.6 t -82.45 6.99 15.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 110.403 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -78.17 2.95 63.68 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.495 1.122 . . . . 0.0 110.962 -179.969 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 2.2 t -129.57 44.51 2.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 0.762 . . . . 0.0 110.383 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -72.17 -22.14 78.96 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.543 1.152 . . . . 0.0 110.985 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -40.95 -49.1 3.25 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 0.766 . . . . 0.0 110.995 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -52.16 -51.08 60.19 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.532 1.145 . . . . 0.0 109.284 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 1.9 m-85 -62.7 -28.74 70.15 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.458 1.099 . . . . 0.0 111.029 180.0 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -66.26 -46.8 76.5 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.495 1.122 . . . . 0.0 111.005 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 13.0 tp -65.51 -49.11 70.2 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.521 0.777 . . . . 0.0 109.296 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 49' ' ' GLN . . . . . 0.468 ' O ' HG22 ' A' ' 52' ' ' ILE . 0.0 OUTLIER -58.49 -36.7 74.18 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.466 1.104 . . . . 0.0 110.341 179.998 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 2.5 ttt -67.01 -47.03 72.7 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.526 1.141 . . . . 0.0 111.021 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 53.6 t80 -58.03 -43.2 86.65 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.514 1.133 . . . . 0.0 110.987 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 52' ' ' ILE . . . . . 0.487 HD13 ' O ' ' A' ' 52' ' ' ILE . 0.1 OUTLIER -74.02 -31.1 29.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.136 . . . . 0.0 109.346 179.969 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 53' ' ' GLN . . . . . 0.436 ' HB3' ' CG ' ' A' ' 61' ' ' GLN . 24.0 mm-40 -73.92 -21.15 60.16 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.138 . . . . 0.0 110.281 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 3.0 ttt85 -74.02 -2.43 24.19 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.466 1.104 . . . . 0.0 110.281 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -82.97 5.22 22.78 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.516 1.135 . . . . 0.0 109.331 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 56' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -97.55 145.41 29.65 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 0.0 110.952 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 0.4 8.96 Favored 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.528 1.804 . . . . 0.0 111.01 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 58' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -90.58 158.36 42.95 Favored Pre-proline 0 C--N 1.326 -0.451 0 O-C-N 124.491 1.12 . . . . 0.0 110.982 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 59' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 -57.43 0.06 OUTLIER 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.472 1.775 . . . . 0.0 111.002 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 60' ' ' LEU . . . . . 0.549 HD23 HD23 ' A' ' 64' ' ' LEU . 2.5 mt -81.92 140.87 33.81 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.5 1.125 . . . . 0.0 109.333 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 61' ' ' GLN . . . . . 0.436 ' CG ' ' HB3' ' A' ' 53' ' ' GLN . 22.6 mp0 -88.69 145.02 25.9 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.505 1.128 . . . . 0.0 110.278 -179.956 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 62' ' ' TRP . . . . . 0.411 ' HB3' ' NE2' ' A' ' 53' ' ' GLN . 22.0 t90 -52.97 -33.95 53.57 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 0.0 108.012 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -71.94 -38.47 69.81 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 110.019 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 64' ' ' LEU . . . . . 0.811 ' O ' HG23 ' A' ' 68' ' ' VAL . 16.5 tp -73.85 -35.39 64.79 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 109.309 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -69.2 -43.72 73.57 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 0.0 109.271 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 66' ' ' VAL . . . . . 0.599 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 0.8 OUTLIER -72.17 -33.34 46.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.531 1.144 . . . . 0.0 109.296 -179.982 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.31 -29.66 62.85 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.105 . . . . 0.0 109.289 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 68' ' ' VAL . . . . . 0.811 HG23 ' O ' ' A' ' 64' ' ' LEU . 36.6 t -77.62 -52.65 15.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.515 1.134 . . . . 0.0 109.308 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 19.9 t -63.27 -50.34 79.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 109.273 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 70' ' ' ALA . . . . . 0.638 ' O ' HG23 ' A' ' 74' ' ' VAL . . . -68.06 -32.88 73.54 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.148 . . . . 0.0 109.317 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 71' ' ' GLY . . . . . 0.483 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -68.7 -35.13 79.71 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.482 1.114 . . . . 0.0 111.012 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -71.55 -53.12 14.85 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.465 0.744 . . . . 0.0 109.973 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 93.8 t -60.81 -51.92 67.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.457 1.098 . . . . 0.0 109.275 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 74' ' ' VAL . . . . . 0.638 HG23 ' O ' ' A' ' 70' ' ' ALA . 85.6 t -60.42 -34.31 57.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.482 1.114 . . . . 0.0 109.269 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 75' ' ' SER . . . . . 0.483 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 2.3 m -62.5 -42.55 99.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 110.037 179.952 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 4.6 m-85 -64.96 -51.21 63.05 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 0.0 111.0 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 77' ' ' GLY . . . . . 0.476 ' O ' HG12 ' A' ' 81' ' ' VAL . . . -58.91 -49.32 79.41 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.454 1.096 . . . . 0.0 110.981 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 78' ' ' VAL . . . . . 0.494 ' O ' ' CG ' ' A' ' 82' ' ' GLU . 0.3 OUTLIER -62.83 -31.1 51.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.521 0.777 . . . . 0.0 109.313 -179.99 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 79' ' ' THR . . . . . 0.42 ' O ' ' CB ' ' A' ' 83' ' ' SER . 1.0 OUTLIER -72.91 -30.41 63.89 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.471 1.107 . . . . 0.0 110.381 -179.993 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 1.1 mmt85 -72.72 -44.31 61.87 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.122 . . . . 0.0 110.247 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 81' ' ' VAL . . . . . 0.476 HG12 ' O ' ' A' ' 77' ' ' GLY . 4.4 p -75.51 -35.35 31.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.464 1.103 . . . . 0.0 109.294 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 82' ' ' GLU . . . . . 0.507 ' O ' ' CB ' ' A' ' 86' ' ' CYS . 5.9 mm-40 -73.62 -30.97 63.29 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.534 1.146 . . . . 0.0 110.283 -179.958 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 83' ' ' SER . . . . . 0.42 ' CB ' ' O ' ' A' ' 79' ' ' THR . 8.9 m -75.83 -42.21 50.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.131 . . . . 0.0 110.026 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 11.2 tt0 -66.08 -42.47 89.32 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.475 1.109 . . . . 0.0 110.285 -179.958 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -74.03 -46.05 45.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.445 1.091 . . . . 0.0 109.249 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 86' ' ' CYS . . . . . 0.507 ' CB ' ' O ' ' A' ' 82' ' ' GLU . 44.1 t -59.98 -31.91 70.34 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.492 1.12 . . . . 0.0 108.313 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 36.3 t30 -70.82 -50.09 39.28 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.116 . . . . 0.0 109.305 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 88' ' ' ASN . . . . . 0.435 ' O ' ' CD2' ' A' ' 92' ' ' PHE . 57.0 m-20 -60.53 -33.92 73.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.287 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -73.63 -34.12 64.84 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.527 1.142 . . . . 0.0 109.311 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 3.0 t-105 -64.8 -41.23 95.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 107.996 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -68.4 -44.37 75.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.461 1.1 . . . . 0.0 109.281 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 92' ' ' PHE . . . . . 0.435 ' CD2' ' O ' ' A' ' 88' ' ' ASN . 6.4 m-85 -59.51 -44.89 93.01 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.12 . . . . 0.0 110.982 -179.97 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -68.88 -32.88 72.85 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.508 1.13 . . . . 0.0 109.257 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -70.75 -18.56 62.78 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.477 1.11 . . . . 0.0 110.328 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -97.93 -19.73 17.89 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.506 1.129 . . . . 0.0 110.361 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 91.88 21.52 33.31 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.499 1.124 . . . . 0.0 110.974 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -49.69 176.05 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.473 0.749 . . . . 0.0 110.309 179.957 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 98' ' ' LEU . . . . . 0.412 ' HA ' ' HD3' ' A' ' 99' ' ' PRO . 1.2 mp -59.4 149.37 69.71 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.528 1.143 . . . . 0.0 109.327 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 99' ' ' PRO . . . . . 0.412 ' HD3' ' HA ' ' A' ' 98' ' ' LEU . 18.1 Cg_endo -75.04 -170.78 0.83 Allowed 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.496 1.787 . . . . 0.0 111.0 -179.949 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -165.4 65.76 0.12 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.526 1.141 . . . . 0.0 109.282 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -47.63 166.02 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.565 1.165 . . . . 0.0 109.312 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -168.08 152.58 6.39 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.449 1.093 . . . . 0.0 110.325 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -94.8 157.58 15.87 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.461 1.101 . . . . 0.0 110.023 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 104' ' ' THR . . . . . 0.476 ' O ' ' CB ' ' A' ' 105' ' ' ASP . 3.0 m -154.13 -59.68 0.12 Allowed 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.547 1.154 . . . . 0.0 110.412 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 105' ' ' ASP . . . . . 0.476 ' CB ' ' O ' ' A' ' 104' ' ' THR . 8.0 t70 79.99 -65.42 0.18 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.547 1.155 . . . . 0.0 109.281 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 106' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER 69.76 150.06 0.08 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 0.0 110.278 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -160.17 142.4 13.08 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 110.333 179.915 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 6.5 t . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.12 . . . . 0.0 110.019 179.989 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.297 0 CA-C-O 120.54 0.21 . . . . 0.0 111.012 . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 71.4 t -133.59 136.37 54.48 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.472 1.108 . . . . 0.0 109.278 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER 62.76 130.04 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.536 1.147 . . . . 0.0 109.281 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 1.3 mt -110.63 -67.93 0.96 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.528 1.142 . . . . 0.0 109.267 -179.961 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -152.99 54.46 0.45 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.504 1.127 . . . . 0.0 111.003 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.674 ' O ' HG12 ' A' ' 9' ' ' VAL . 10.9 mp -88.74 7.08 35.62 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.516 0.774 . . . . 0.0 109.342 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 6.8 t -67.51 -35.78 79.78 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.113 . . . . 0.0 110.009 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 15.7 ptt180 -64.46 -41.03 96.76 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.571 1.169 . . . . 0.0 110.306 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.674 HG12 ' O ' ' A' ' 6' ' ' LEU . 9.3 p -74.72 -29.65 23.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 109.282 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 10' ' ' ASP . . . . . 0.422 ' O ' ' HB2' ' A' ' 14' ' ' ALA . 0.3 OUTLIER -71.02 -33.65 70.54 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.54 1.15 . . . . 0.0 109.297 -179.969 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 20.5 t0 -79.97 -36.21 36.41 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.483 1.114 . . . . 0.0 109.304 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -66.52 -43.91 83.92 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.49 1.119 . . . . 0.0 109.298 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.401 HG12 ' O ' ' A' ' 9' ' ' VAL . 10.0 p -73.1 -40.54 58.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.133 . . . . 0.0 109.31 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.422 ' HB2' ' O ' ' A' ' 10' ' ' ASP . . . -61.72 -35.56 78.41 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.136 . . . . 0.0 109.26 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -74.89 -20.82 59.56 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 109.318 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 27.4 tttp -81.84 -19.16 41.63 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.538 1.148 . . . . 0.0 109.285 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 17' ' ' HIS . . . . . 0.418 ' HA ' ' HD3' ' A' ' 18' ' ' PRO . 28.8 m-70 -106.02 139.41 20.23 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.502 1.126 . . . . 0.0 109.582 -179.939 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 18' ' ' PRO . . . . . 0.418 ' HD3' ' HA ' ' A' ' 17' ' ' HIS . 18.2 Cg_endo -74.98 -50.25 0.14 Allowed 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.47 1.774 . . . . 0.0 111.025 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 163.71 -78.8 0.14 Allowed Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.451 1.094 . . . . 0.0 110.992 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.776 HD22 ' C ' ' A' ' 20' ' ' LEU . 0.0 OUTLIER -60.94 -16.01 37.65 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 0.764 . . . . 0.0 109.294 179.994 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 21' ' ' GLY . . . . . 0.531 ' N ' HD22 ' A' ' 20' ' ' LEU . . . -68.69 -46.82 59.67 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.482 1.114 . . . . 0.0 111.018 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -62.39 -38.07 88.2 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 0.755 . . . . 0.0 110.255 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 1.5 t80 -71.27 -47.94 53.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.479 1.112 . . . . 0.0 110.977 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -58.01 -43.76 86.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.111 . . . . 0.0 109.334 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -65.46 -40.75 93.58 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.494 1.121 . . . . 0.0 109.291 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 39.0 t -63.04 -28.85 70.37 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.491 1.119 . . . . 0.0 108.271 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 3.0 tp-100 -74.11 -44.35 54.17 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.511 1.132 . . . . 0.0 110.308 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 28' ' ' SER . . . . . 0.403 ' O ' ' CB ' ' A' ' 32' ' ' MET . 60.4 p -69.18 -27.94 65.97 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.466 1.104 . . . . 0.0 110.001 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 0.9 OUTLIER -73.86 -48.39 31.45 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.119 . . . . 0.0 109.596 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -57.8 -51.38 69.83 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.485 1.116 . . . . 0.0 109.32 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 2.0 t80 -63.53 -45.2 91.69 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.505 1.128 . . . . 0.0 110.998 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 32' ' ' MET . . . . . 0.503 ' O ' ' CD1' ' A' ' 36' ' ' PHE . 19.0 ttm -60.12 -34.37 73.41 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.49 1.119 . . . . 0.0 111.025 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 33' ' ' LYS . . . . . 0.821 ' O ' HG23 ' A' ' 37' ' ' THR . 3.7 mttp -70.18 -46.77 63.92 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 0.0 109.289 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -59.89 -52.98 49.63 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.518 1.136 . . . . 0.0 110.998 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 0.7 OUTLIER -60.98 -36.52 72.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.522 0.778 . . . . 0.0 109.3 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 36' ' ' PHE . . . . . 0.503 ' CD1' ' O ' ' A' ' 32' ' ' MET . 1.4 m-85 -59.13 -47.97 83.31 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.525 1.14 . . . . 0.0 110.975 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 37' ' ' THR . . . . . 0.821 HG23 ' O ' ' A' ' 33' ' ' LYS . 67.1 p -66.65 -35.96 81.41 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 110.398 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 1.9 t80 -66.82 -41.37 87.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.501 1.126 . . . . 0.0 111.023 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 22.8 t -73.59 -30.02 28.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 109.311 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -65.15 -10.75 33.51 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 0.0 110.397 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -83.33 9.73 60.56 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.472 1.108 . . . . 0.0 111.011 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 6.2 t -95.04 20.02 9.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.515 0.774 . . . . 0.0 110.408 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -52.87 -29.92 35.42 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.481 1.113 . . . . 0.0 111.018 179.962 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 6.1 mtt -52.05 -44.7 64.39 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.484 0.756 . . . . 0.0 110.988 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -53.76 -49.61 67.84 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.433 1.083 . . . . 0.0 109.283 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 14.9 m-85 -60.09 -39.5 86.35 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.493 1.121 . . . . 0.0 110.979 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -57.45 -50.39 65.38 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.559 1.162 . . . . 0.0 111.003 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -59.88 -48.99 79.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.474 0.75 . . . . 0.0 109.337 179.957 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 49' ' ' GLN . . . . . 0.55 ' HB3' HD13 ' A' ' 64' ' ' LEU . 0.2 OUTLIER -58.18 -33.69 69.52 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.495 1.122 . . . . 0.0 110.33 179.955 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -69.68 -40.31 76.45 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.5 1.125 . . . . 0.0 111.035 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 4.0 t80 -63.97 -47.03 81.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.13 . . . . 0.0 111.024 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 1.8 tp -71.12 -39.71 74.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 109.305 179.972 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 1.2 tt0 -62.52 -32.21 73.11 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.142 . . . . 0.0 110.301 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 5.1 mtt180 -64.3 -11.54 33.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.129 . . . . 0.0 110.295 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 5.3 ttmm -92.01 -11.98 34.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.545 1.153 . . . . 0.0 109.299 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 56' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -99.91 145.31 29.95 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.121 . . . . 0.0 110.991 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 -1.26 10.97 Favored 'Trans proline' 0 C--N 1.359 1.112 0 O-C-N 124.523 1.801 . . . . 0.0 111.03 179.961 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 58' ' ' TYR . . . . . . . . . . . . . 6.2 m-85 -95.01 156.39 37.97 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.115 . . . . 0.0 111.007 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 59' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 -40.55 0.86 Allowed 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.52 1.8 . . . . 0.0 110.996 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 5.4 mp -109.79 143.45 39.62 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.499 1.124 . . . . 0.0 109.3 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 61' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -88.13 161.43 17.29 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.464 1.103 . . . . 0.0 110.33 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 62' ' ' TRP . . . . . 0.548 ' O ' HG23 ' A' ' 66' ' ' VAL . 0.0 OUTLIER -67.67 -35.0 78.05 Favored 'General case' 0 C--N 1.325 -0.499 0 N-CA-C 107.945 -1.132 . . . . 0.0 107.945 -179.969 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -69.81 -47.56 62.34 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.454 1.096 . . . . 0.0 110.035 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 64' ' ' LEU . . . . . 0.618 ' O ' HG23 ' A' ' 68' ' ' VAL . 0.2 OUTLIER -69.09 -40.88 78.13 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 0.0 109.327 179.945 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -65.44 -37.41 86.81 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.536 1.148 . . . . 0.0 109.268 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 66' ' ' VAL . . . . . 0.554 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 5.2 t -72.02 -33.62 47.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 109.28 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.19 -30.02 63.23 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.454 1.096 . . . . 0.0 109.282 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 68' ' ' VAL . . . . . 0.618 HG23 ' O ' ' A' ' 64' ' ' LEU . 50.9 t -76.95 -53.13 15.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.503 1.127 . . . . 0.0 109.26 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 77.8 t -62.68 -50.04 81.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.473 1.108 . . . . 0.0 109.273 -179.937 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 70' ' ' ALA . . . . . 0.641 ' O ' HG23 ' A' ' 74' ' ' VAL . . . -66.87 -33.87 76.54 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 0.0 109.274 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 71' ' ' GLY . . . . . 0.49 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -68.82 -32.25 73.73 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.541 1.151 . . . . 0.0 111.042 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -73.15 -53.04 11.99 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.54 0.788 . . . . 0.0 109.98 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 57.1 t -62.09 -43.99 98.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.326 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 74' ' ' VAL . . . . . 0.641 HG23 ' O ' ' A' ' 70' ' ' ALA . 69.7 t -68.69 -30.86 48.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 109.312 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 75' ' ' SER . . . . . 0.49 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 2.5 m -67.28 -44.97 77.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.436 1.085 . . . . 0.0 109.979 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 4.2 m-85 -64.69 -51.09 64.32 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.499 1.124 . . . . 0.0 111.007 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 77' ' ' GLY . . . . . 0.498 ' O ' HG12 ' A' ' 81' ' ' VAL . . . -61.63 -49.03 80.81 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.533 1.146 . . . . 0.0 111.008 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 78' ' ' VAL . . . . . 0.55 HG23 ' O ' ' A' ' 74' ' ' VAL . 71.0 t -64.37 -29.35 47.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.508 0.769 . . . . 0.0 109.286 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 79' ' ' THR . . . . . 0.458 ' CB ' ' O ' ' A' ' 75' ' ' SER . 3.1 m -75.01 -30.46 61.14 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.533 1.146 . . . . 0.0 110.389 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 6.5 mmt180 -73.62 -44.07 57.99 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.501 1.126 . . . . 0.0 110.315 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 81' ' ' VAL . . . . . 0.498 HG12 ' O ' ' A' ' 77' ' ' GLY . 7.6 p -76.65 -34.03 23.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.502 1.126 . . . . 0.0 109.242 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 82' ' ' GLU . . . . . 0.499 ' CB ' ' O ' ' A' ' 78' ' ' VAL . 3.7 tt0 -73.68 -36.44 65.3 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.463 1.102 . . . . 0.0 110.278 -179.959 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 83' ' ' SER . . . . . 0.411 ' CB ' ' O ' ' A' ' 79' ' ' THR . 18.0 m -71.45 -46.04 61.05 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.529 1.143 . . . . 0.0 109.984 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -63.32 -42.3 98.99 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.111 . . . . 0.0 110.268 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.01 -27.71 61.09 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.124 . . . . 0.0 109.283 -179.947 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 86' ' ' CYS . . . . . 0.551 ' HB3' ' CZ2' ' A' ' 90' ' ' TRP . 1.9 m -72.32 -38.75 68.61 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.476 1.11 . . . . 0.0 108.283 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 6.7 t-20 -69.12 -48.3 62.87 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.15 . . . . 0.0 109.312 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -62.49 -40.92 98.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.434 1.084 . . . . 0.0 109.277 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 89' ' ' LEU . . . . . 0.432 HD23 ' C ' ' A' ' 89' ' ' LEU . 9.5 tt -62.56 -46.97 85.92 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.483 1.114 . . . . 0.0 109.325 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 90' ' ' TRP . . . . . 0.551 ' CZ2' ' HB3' ' A' ' 86' ' ' CYS . 28.4 m0 -62.43 -37.68 86.78 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.534 1.146 . . . . 0.0 107.993 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -61.61 -39.56 91.7 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.433 1.083 . . . . 0.0 109.309 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 92' ' ' PHE . . . . . 0.51 ' CD1' ' HG3' ' A' ' 97' ' ' GLN . 19.1 m-85 -75.03 -34.37 61.88 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.466 1.104 . . . . 0.0 110.963 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 2.5 mt -61.02 -45.86 93.08 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.135 . . . . 0.0 109.32 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -72.94 -15.06 61.57 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.502 1.127 . . . . 0.0 110.322 179.968 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 91.6 m -89.02 -10.44 47.54 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.48 1.113 . . . . 0.0 110.354 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 87.76 15.68 61.09 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.476 1.11 . . . . 0.0 110.972 179.968 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 97' ' ' GLN . . . . . 0.639 HE22 HD23 ' A' ' 98' ' ' LEU . 3.4 tm0? -62.32 154.74 26.98 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.502 0.766 . . . . 0.0 110.309 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 98' ' ' LEU . . . . . 0.639 HD23 HE22 ' A' ' 97' ' ' GLN . 0.2 OUTLIER -55.79 149.36 32.57 Favored Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 0.0 109.301 -179.946 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 99' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 -46.07 0.25 Allowed 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.46 1.769 . . . . 0.0 110.956 -179.963 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 100' ' ' LYS . . . . . 0.406 ' HG3' HD11 ' A' ' 98' ' ' LEU . 0.0 OUTLIER 69.03 103.43 0.06 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.486 1.116 . . . . 0.0 109.338 -179.952 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER 67.87 150.3 0.07 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.522 1.139 . . . . 0.0 109.31 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -176.43 144.41 0.53 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.46 1.1 . . . . 0.0 110.348 -179.967 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 48.4 m -71.72 119.24 15.6 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.494 1.121 . . . . 0.0 110.014 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 6.0 t -103.16 -30.11 10.9 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.451 1.095 . . . . 0.0 110.428 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 105' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -80.28 125.86 30.4 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.5 1.125 . . . . 0.0 109.356 179.948 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 106' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -112.85 156.54 22.74 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.498 1.124 . . . . 0.0 110.273 -179.96 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -104.62 105.86 16.12 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.514 1.134 . . . . 0.0 110.282 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 34.5 t . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.113 . . . . 0.0 109.996 -179.991 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 2.8 ptt? . . . . . 0 N--CA 1.453 -0.31 0 CA-C-O 120.527 0.203 . . . . 0.0 110.993 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 10.8 p -108.34 141.37 23.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.108 . . . . 0.0 109.266 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 6.8 m120 -148.04 141.19 25.03 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.535 1.147 . . . . 0.0 109.282 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 2.8 mm? -53.23 -61.21 2.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.45 1.094 . . . . 0.0 109.316 179.961 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 156.54 94.92 0.1 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.51 1.131 . . . . 0.0 110.995 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -88.63 6.5 38.0 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.552 0.795 . . . . 0.0 109.335 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 33.9 m -69.8 -49.58 51.38 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.122 . . . . 0.0 110.009 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 16.6 ptt180 -64.79 -41.13 96.06 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.131 . . . . 0.0 110.303 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 57.3 t -64.2 -44.22 97.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.593 1.183 . . . . 0.0 109.309 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 38.0 t0 -64.93 -37.97 89.4 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.477 1.111 . . . . 0.0 109.307 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -63.32 -50.9 68.22 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 0.0 109.311 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -52.79 -51.39 60.92 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.129 . . . . 0.0 109.285 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 69.8 t -58.16 -40.56 77.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.479 1.112 . . . . 0.0 109.317 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -61.24 -39.99 92.36 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.491 1.119 . . . . 0.0 109.274 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -67.43 -22.67 65.51 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 109.327 179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 20.3 mttm -89.08 -13.98 37.35 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 109.29 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 3.3 t60 -123.56 91.48 49.68 Favored Pre-proline 0 C--N 1.324 -0.523 0 O-C-N 124.512 1.132 . . . . 0.0 109.592 -179.972 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 145.5 31.4 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.47 1.774 . . . . 0.0 110.967 -179.96 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -165.57 114.22 0.58 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.476 1.11 . . . . 0.0 111.019 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.589 HD12 ' CH2' ' A' ' 90' ' ' TRP . 0.3 OUTLIER -53.67 -52.07 61.15 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.542 0.789 . . . . 0.0 109.361 179.965 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -62.49 -45.18 96.4 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.535 1.147 . . . . 0.0 111.022 179.954 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -61.52 -49.08 78.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 0.764 . . . . 0.0 110.259 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 23' ' ' TYR . . . . . 0.738 ' CD1' HD21 ' A' ' 93' ' ' LEU . 6.4 m-85 -61.36 -38.67 87.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 111.001 -179.941 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -62.86 -42.9 99.93 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.137 . . . . 0.0 109.295 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.36 -48.91 79.73 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.439 1.087 . . . . 0.0 109.288 -179.95 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 1.8 t -63.33 -29.03 70.41 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.448 1.093 . . . . 0.0 108.315 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -72.19 -39.02 68.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.116 . . . . 0.0 110.288 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -68.0 -40.02 83.11 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.535 1.147 . . . . 0.0 110.022 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -65.92 -49.06 69.33 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.133 . . . . 0.0 109.622 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -63.58 -40.13 96.17 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.545 1.153 . . . . 0.0 109.314 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 86.9 t80 -67.25 -34.88 78.38 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.542 1.151 . . . . 0.0 111.042 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 32' ' ' MET . . . . . 0.501 ' O ' ' CB ' ' A' ' 36' ' ' PHE . 2.1 mtt -69.43 -39.68 77.69 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.518 1.136 . . . . 0.0 111.049 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.38 -46.72 66.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.117 . . . . 0.0 109.32 179.927 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 34' ' ' GLY . . . . . 0.602 ' O ' HG22 ' A' ' 37' ' ' THR . . . -62.86 -50.46 63.59 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.545 1.153 . . . . 0.0 111.027 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 0.8 OUTLIER -65.93 -29.87 48.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.5 0.764 . . . . 0.0 109.296 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 36' ' ' PHE . . . . . 0.501 ' CB ' ' O ' ' A' ' 32' ' ' MET . 2.1 t80 -66.73 -46.69 74.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.11 . . . . 0.0 110.968 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 37' ' ' THR . . . . . 0.602 HG22 ' O ' ' A' ' 34' ' ' GLY . 5.6 t -69.37 -33.93 73.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 0.0 110.416 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -71.87 -42.63 66.6 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.456 1.098 . . . . 0.0 111.012 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 0.6 OUTLIER -71.43 -29.92 37.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.466 1.104 . . . . 0.0 109.296 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 40' ' ' THR . . . . . 0.507 HG22 ' N ' ' A' ' 41' ' ' GLY . 6.9 m -49.72 -97.29 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 0.0 110.435 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 41' ' ' GLY . . . . . 0.507 ' N ' HG22 ' A' ' 40' ' ' THR . . . 59.93 13.62 27.11 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.464 1.102 . . . . 0.0 110.969 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 42' ' ' THR . . . . . 0.497 HG22 ' HB2' ' A' ' 44' ' ' MET . 29.6 m 69.19 88.85 0.11 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 0.765 . . . . 0.0 110.384 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 43' ' ' GLY . . . . . 0.425 ' O ' ' N ' ' A' ' 46' ' ' PHE . . . -61.71 -19.9 58.86 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.512 1.132 . . . . 0.0 110.978 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 44' ' ' MET . . . . . 0.497 ' HB2' HG22 ' A' ' 42' ' ' THR . 0.0 OUTLIER -37.1 -48.54 0.82 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 0.763 . . . . 0.0 110.969 -179.979 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -56.94 -51.04 70.74 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.473 1.108 . . . . 0.0 109.276 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 46' ' ' PHE . . . . . 0.425 ' N ' ' O ' ' A' ' 43' ' ' GLY . 54.6 m-85 -60.97 -31.35 70.93 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.551 1.157 . . . . 0.0 110.997 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -63.86 -54.0 33.87 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.462 1.101 . . . . 0.0 110.961 -179.916 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 16.6 tp -58.48 -47.75 83.03 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.448 0.734 . . . . 0.0 109.335 179.955 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 49' ' ' GLN . . . . . 0.488 ' O ' HG22 ' A' ' 52' ' ' ILE . 28.3 mt-30 -56.32 -41.5 76.13 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.51 1.131 . . . . 0.0 110.32 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -68.66 -34.6 75.98 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.423 1.077 . . . . 0.0 110.98 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 24.9 t80 -65.02 -41.28 95.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.54 1.15 . . . . 0.0 111.003 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 52' ' ' ILE . . . . . 0.488 HG22 ' O ' ' A' ' 49' ' ' GLN . 0.7 OUTLIER -74.07 -34.8 39.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.54 1.15 . . . . 0.0 109.358 179.935 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -77.19 -17.69 58.33 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.493 1.121 . . . . 0.0 110.35 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -74.24 -2.05 23.21 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.107 . . . . 0.0 110.305 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 3.3 tptt -82.88 4.98 23.32 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.51 1.131 . . . . 0.0 109.304 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 56' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -88.26 145.54 36.14 Favored Pre-proline 0 C--N 1.326 -0.44 0 O-C-N 124.449 1.093 . . . . 0.0 110.955 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 0.36 9.01 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.508 1.794 . . . . 0.0 111.02 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 58' ' ' TYR . . . . . 0.561 ' CD2' ' HD2' ' A' ' 59' ' ' PRO . 0.1 OUTLIER -92.31 160.86 34.25 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.465 1.103 . . . . 0.0 111.013 -179.997 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 59' ' ' PRO . . . . . 0.561 ' HD2' ' CD2' ' A' ' 58' ' ' TYR . 18.4 Cg_endo -74.96 -60.96 0.04 OUTLIER 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.464 1.77 . . . . 0.0 110.994 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -83.02 140.73 32.54 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.128 . . . . 0.0 109.302 -179.955 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 61' ' ' GLN . . . . . . . . . . . . . 14.9 mp0 -90.05 154.92 19.44 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 0.0 110.293 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 62' ' ' TRP . . . . . 0.776 ' O ' HG23 ' A' ' 66' ' ' VAL . 20.6 t-105 -64.11 -40.39 96.09 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.507 1.129 . . . . 0.0 107.999 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 38.4 m -64.94 -46.55 81.12 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.455 1.097 . . . . 0.0 109.981 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 64' ' ' LEU . . . . . 0.813 ' O ' HG23 ' A' ' 68' ' ' VAL . 3.1 mt -68.32 -38.34 81.47 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.507 1.13 . . . . 0.0 109.333 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 8.8 tt -65.36 -37.85 88.31 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.486 1.117 . . . . 0.0 109.274 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 66' ' ' VAL . . . . . 0.776 HG23 ' O ' ' A' ' 62' ' ' TRP . 59.4 t -72.3 -34.4 49.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.467 1.104 . . . . 0.0 109.298 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.48 -29.48 62.54 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.5 1.125 . . . . 0.0 109.278 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 68' ' ' VAL . . . . . 0.813 HG23 ' O ' ' A' ' 64' ' ' LEU . 79.3 t -77.08 -52.52 16.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.529 1.143 . . . . 0.0 109.318 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 56.1 t -63.9 -50.47 77.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 109.286 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 70' ' ' ALA . . . . . 0.63 ' O ' HG23 ' A' ' 74' ' ' VAL . . . -67.01 -33.52 75.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.489 1.118 . . . . 0.0 109.287 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 71' ' ' GLY . . . . . 0.503 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -69.16 -34.5 75.79 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.515 1.134 . . . . 0.0 111.021 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 1.3 t -70.73 -52.93 17.69 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 0.76 . . . . 0.0 109.947 -179.969 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 66.3 t -62.13 -51.08 76.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 109.326 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 74' ' ' VAL . . . . . 0.63 HG23 ' O ' ' A' ' 70' ' ' ALA . 79.7 t -60.81 -32.05 51.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.483 1.114 . . . . 0.0 109.228 -179.958 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 75' ' ' SER . . . . . 0.503 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 3.4 t -67.21 -40.59 86.46 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.503 1.127 . . . . 0.0 110.029 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 3.3 m-85 -64.74 -51.12 64.02 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 110.963 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -63.96 -49.1 69.87 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.53 1.144 . . . . 0.0 111.019 -179.959 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 30.2 t -61.53 -36.2 71.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.516 0.774 . . . . 0.0 109.353 179.957 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 79' ' ' THR . . . . . 0.48 ' CB ' ' O ' ' A' ' 75' ' ' SER . 13.1 m -71.26 -30.45 66.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 0.0 110.397 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.96 -44.17 70.06 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.138 . . . . 0.0 110.325 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 22.1 m -73.71 -43.28 54.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 109.27 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -66.07 -31.77 72.85 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 110.337 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 83' ' ' SER . . . . . 0.411 ' CB ' ' O ' ' A' ' 79' ' ' THR . 31.4 t -70.99 -52.5 19.33 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 110.019 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -55.9 -43.55 77.4 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.449 1.093 . . . . 0.0 110.314 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 10.7 mttp -73.04 -31.33 64.36 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.523 1.14 . . . . 0.0 109.333 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 1.2 m -65.24 -40.94 94.68 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.459 1.099 . . . . 0.0 108.331 179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -68.64 -45.98 70.41 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.476 1.11 . . . . 0.0 109.287 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 1.6 m-20 -59.61 -40.41 87.43 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.523 1.139 . . . . 0.0 109.338 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -67.13 -37.01 83.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.523 1.14 . . . . 0.0 109.279 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 90' ' ' TRP . . . . . 0.589 ' CH2' HD12 ' A' ' 20' ' ' LEU . 16.3 t-105 -68.2 -35.61 78.25 Favored 'General case' 0 C--N 1.326 -0.449 0 N-CA-C 108.03 -1.1 . . . . 0.0 108.03 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -66.67 -43.61 84.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.122 . . . . 0.0 109.29 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 5.1 m-85 -66.21 -48.51 70.39 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.558 1.161 . . . . 0.0 110.983 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 93' ' ' LEU . . . . . 0.738 HD21 ' CD1' ' A' ' 23' ' ' TYR . 1.8 tt -56.34 -42.78 78.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.451 1.094 . . . . 0.0 109.301 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -56.03 -24.41 39.2 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.122 . . . . 0.0 110.284 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 9.0 m -99.11 -17.25 18.3 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.504 1.128 . . . . 0.0 110.386 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 94.78 18.34 35.22 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.524 1.14 . . . . 0.0 111.011 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -86.83 89.79 8.08 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 0.759 . . . . 0.0 110.345 179.957 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 1.5 mp -66.45 149.39 98.08 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.541 1.151 . . . . 0.0 109.319 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 99' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 177.68 8.27 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.465 1.771 . . . . 0.0 111.008 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.71 -66.24 0.43 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.531 1.144 . . . . 0.0 109.264 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 19.2 p-10 -146.36 117.3 7.72 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 109.275 -179.97 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -178.59 109.56 0.05 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 110.296 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 171.1 -66.54 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 110.043 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 24.1 m -38.77 116.72 0.59 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.523 1.139 . . . . 0.0 110.414 179.96 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 105' ' ' ASP . . . . . . . . . . . . . 11.5 p30 -172.46 162.82 5.4 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.146 . . . . 0.0 109.261 -179.972 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 106' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -168.76 123.83 0.9 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.466 1.104 . . . . 0.0 110.306 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 6.3 tpt85 -138.28 102.13 4.57 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.122 . . . . 0.0 110.271 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.466 1.104 . . . . 0.0 110.025 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 30.7 mtt . . . . . 0 N--CA 1.454 -0.27 0 CA-C-O 120.5 0.191 . . . . 0.0 110.994 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 34.5 m -127.64 139.47 51.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 0.0 109.301 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' ASN . . . . . 0.446 ' O ' ' N ' ' A' ' 5' ' ' GLY . 0.7 OUTLIER -93.4 105.71 17.74 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.115 . . . . 0.0 109.267 -179.943 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.411 HD23 ' HB3' ' A' ' 7' ' ' SER . 6.7 mp 64.8 -77.44 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.441 1.088 . . . . 0.0 109.284 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 5' ' ' GLY . . . . . 0.446 ' N ' ' O ' ' A' ' 3' ' ' ASN . . . 103.49 -111.56 3.96 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.462 1.101 . . . . 0.0 110.999 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.7 mp -58.66 -35.62 72.86 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 0.781 . . . . 0.0 109.267 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' SER . . . . . 0.411 ' HB3' HD23 ' A' ' 4' ' ' LEU . 0.2 OUTLIER -64.85 -45.82 84.48 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.54 1.15 . . . . 0.0 109.96 -179.981 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 4.1 ttt-85 -62.52 -45.73 91.66 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 110.359 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 60.2 t -61.55 -41.58 90.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 109.301 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 8.3 t0 -64.39 -39.11 93.22 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.474 1.109 . . . . 0.0 109.293 -180.0 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -63.81 -52.9 58.11 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.465 1.103 . . . . 0.0 109.311 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -51.22 -52.51 43.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 0.0 109.349 179.963 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 54.0 t -56.34 -41.09 70.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.514 1.134 . . . . 0.0 109.307 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.612 ' HB1' ' OH ' ' A' ' 23' ' ' TYR . . . -61.21 -40.8 95.32 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.137 . . . . 0.0 109.29 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -68.54 -20.74 64.56 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 0.0 109.285 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 7.0 mttt -87.52 -13.62 42.54 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.517 1.136 . . . . 0.0 109.323 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 6.1 m80 -124.86 92.64 47.36 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.452 1.095 . . . . 0.0 109.582 -179.953 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 147.13 33.53 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.481 1.779 . . . . 0.0 110.963 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -174.55 76.47 0.08 OUTLIER Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.444 1.09 . . . . 0.0 111.006 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.439 ' O ' ' HB2' ' A' ' 24' ' ' ALA . 0.5 OUTLIER -52.73 -30.82 34.62 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.443 0.731 . . . . 0.0 109.267 -179.988 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -68.52 -55.06 12.93 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.508 1.13 . . . . 0.0 111.015 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -64.32 -42.89 96.1 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.468 0.746 . . . . 0.0 110.286 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 23' ' ' TYR . . . . . 0.612 ' OH ' ' HB1' ' A' ' 14' ' ' ALA . 3.7 m-85 -65.59 -36.37 83.54 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 111.001 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 24' ' ' ALA . . . . . 0.439 ' HB2' ' O ' ' A' ' 20' ' ' LEU . . . -69.57 -35.93 75.83 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.5 1.125 . . . . 0.0 109.292 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -70.16 -49.19 52.96 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.445 1.09 . . . . 0.0 109.264 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 13.2 t -65.36 -29.26 69.97 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 1.127 . . . . 0.0 108.29 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.509 ' HG3' ' CD2' ' A' ' 90' ' ' TRP . 18.3 tm0? -77.11 -32.07 56.26 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.519 1.137 . . . . 0.0 110.304 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 63.9 p -69.0 -44.88 71.91 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.526 1.141 . . . . 0.0 110.053 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 1.4 t-80 -68.21 -49.1 63.03 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.139 . . . . 0.0 109.625 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -61.74 -35.12 77.17 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 0.0 109.26 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 31' ' ' PHE . . . . . 0.5 ' CB ' ' O ' ' A' ' 27' ' ' GLN . 25.3 t80 -73.17 -36.22 66.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.5 1.125 . . . . 0.0 110.969 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 32' ' ' MET . . . . . 0.649 ' O ' HG12 ' A' ' 35' ' ' VAL . 2.0 ttt -62.96 -53.17 58.12 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.511 1.132 . . . . 0.0 110.981 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -64.24 -45.24 89.04 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.535 1.147 . . . . 0.0 109.329 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -54.86 -51.94 49.75 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.479 1.112 . . . . 0.0 110.971 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 35' ' ' VAL . . . . . 0.649 HG12 ' O ' ' A' ' 32' ' ' MET . 8.7 p -63.29 -32.15 55.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.496 0.762 . . . . 0.0 109.305 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 1.1 t80 -59.89 -48.28 82.33 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.503 1.127 . . . . 0.0 110.992 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 7.4 m -68.8 -38.2 79.78 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.533 1.146 . . . . 0.0 110.409 -179.992 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -60.88 -54.35 46.14 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 110.987 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.553 ' O ' HG22 ' A' ' 42' ' ' THR . 91.6 t -58.66 -46.92 90.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.454 1.096 . . . . 0.0 109.297 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 14.5 m -68.58 -7.35 31.99 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.487 1.117 . . . . 0.0 110.409 -179.981 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -92.24 13.15 67.85 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.515 1.134 . . . . 0.0 111.0 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 42' ' ' THR . . . . . 0.553 HG22 ' O ' ' A' ' 39' ' ' VAL . 6.3 t -143.34 30.73 1.38 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 0.775 . . . . 0.0 110.392 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -72.27 -35.65 60.25 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.513 1.133 . . . . 0.0 110.972 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 5.9 ttt -43.83 -48.99 8.33 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 0.766 . . . . 0.0 110.973 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -50.92 -50.25 57.96 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 0.0 109.297 -179.942 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -60.87 -32.74 72.16 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.535 1.147 . . . . 0.0 110.982 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -70.25 -36.66 70.98 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.49 1.119 . . . . 0.0 110.98 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 48' ' ' LEU . . . . . 0.608 ' O ' HG22 ' A' ' 52' ' ' ILE . 2.4 tt -67.23 -49.66 63.67 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.512 0.772 . . . . 0.0 109.308 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 49' ' ' GLN . . . . . 0.649 ' CG ' HD11 ' A' ' 64' ' ' LEU . 13.2 pt20 -67.11 -30.83 70.95 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.113 . . . . 0.0 110.328 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -68.9 -46.23 68.9 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.462 1.101 . . . . 0.0 111.044 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -64.33 -44.69 90.71 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.449 1.093 . . . . 0.0 111.017 179.945 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 52' ' ' ILE . . . . . 0.608 HG22 ' O ' ' A' ' 48' ' ' LEU . 1.8 tt -72.85 -25.89 22.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.14 . . . . 0.0 109.28 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 53' ' ' GLN . . . . . 0.5 ' CB ' ' O ' ' A' ' 49' ' ' GLN . 0.8 OUTLIER -80.68 -23.58 39.49 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.506 1.129 . . . . 0.0 110.322 -179.999 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.23 -6.86 31.81 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.469 1.106 . . . . 0.0 110.293 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -83.16 -12.16 57.21 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.491 1.119 . . . . 0.0 109.283 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 56' ' ' PHE . . . . . 0.412 ' HA ' ' HD3' ' A' ' 57' ' ' PRO . 1.8 m-85 -90.76 145.27 31.73 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.123 . . . . 0.0 111.015 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 57' ' ' PRO . . . . . 0.412 ' HD3' ' HA ' ' A' ' 56' ' ' PHE . 18.5 Cg_endo -74.95 -8.05 19.77 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.456 1.766 . . . . 0.0 111.018 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 58' ' ' TYR . . . . . . . . . . . . . 0.5 OUTLIER -96.8 154.61 38.29 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.514 1.134 . . . . 0.0 111.011 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 59' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 -44.8 0.31 Allowed 'Trans proline' 0 C--N 1.359 1.084 0 O-C-N 124.489 1.784 . . . . 0.0 110.962 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 60' ' ' LEU . . . . . 0.576 HD13 HD22 ' A' ' 65' ' ' LEU . 4.4 pp -114.07 133.07 55.78 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.123 . . . . 0.0 109.325 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 61' ' ' GLN . . . . . 0.496 ' O ' ' CB ' ' A' ' 65' ' ' LEU . 0.0 OUTLIER -92.27 163.09 14.03 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.47 1.106 . . . . 0.0 110.282 -179.969 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 62' ' ' TRP . . . . . 0.693 ' O ' HG23 ' A' ' 66' ' ' VAL . 0.9 OUTLIER -69.02 -40.67 78.51 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.549 1.156 . . . . 0.0 108.024 179.97 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -69.88 -44.07 70.52 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 110.01 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 64' ' ' LEU . . . . . 0.649 HD11 ' CG ' ' A' ' 49' ' ' GLN . 4.5 mm? -70.53 -41.37 72.64 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.496 1.123 . . . . 0.0 109.324 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 65' ' ' LEU . . . . . 0.576 HD22 HD13 ' A' ' 60' ' ' LEU . 26.9 tp -66.92 -33.92 76.63 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 109.281 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 66' ' ' VAL . . . . . 0.693 HG23 ' O ' ' A' ' 62' ' ' TRP . 9.1 t -72.57 -36.87 55.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.542 1.151 . . . . 0.0 109.366 179.957 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.3 -29.65 62.85 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.472 1.107 . . . . 0.0 109.328 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 4.7 t -76.18 -53.13 16.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.136 . . . . 0.0 109.303 179.958 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 48.4 t -63.52 -50.23 79.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 109.347 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 70' ' ' ALA . . . . . 0.54 ' HB3' ' O ' ' A' ' 66' ' ' VAL . . . -65.0 -37.72 88.58 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 109.266 -180.0 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 71' ' ' GLY . . . . . 0.491 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -67.44 -30.25 74.97 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.482 1.114 . . . . 0.0 110.963 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -72.26 -53.04 13.67 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.488 0.758 . . . . 0.0 109.981 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 73' ' ' VAL . . . . . 0.42 HG13 ' N ' ' A' ' 74' ' ' VAL . 8.7 p -62.1 -46.69 95.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.458 1.098 . . . . 0.0 109.337 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 74' ' ' VAL . . . . . 0.539 ' O ' HG12 ' A' ' 78' ' ' VAL . 25.5 t -65.99 -30.71 50.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.131 . . . . 0.0 109.315 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 75' ' ' SER . . . . . 0.494 ' O ' ' CB ' ' A' ' 79' ' ' THR . 1.9 m -65.7 -46.93 77.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 0.0 109.97 -179.962 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 1.2 t80 -66.66 -51.03 60.69 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 110.98 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -59.02 -49.18 81.28 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.542 1.152 . . . . 0.0 111.0 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 78' ' ' VAL . . . . . 0.539 HG12 ' O ' ' A' ' 74' ' ' VAL . 2.6 p -68.28 -25.39 31.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.494 0.761 . . . . 0.0 109.289 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 79' ' ' THR . . . . . 0.494 ' CB ' ' O ' ' A' ' 75' ' ' SER . 1.2 m -71.32 -36.47 71.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.112 . . . . 0.0 110.39 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -74.9 -44.32 49.44 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.437 1.086 . . . . 0.0 110.299 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 92.3 t -67.18 -46.43 84.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.444 1.09 . . . . 0.0 109.242 -179.95 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -68.69 -30.46 69.13 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.531 1.144 . . . . 0.0 110.306 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 83' ' ' SER . . . . . 0.442 ' CB ' ' O ' ' A' ' 79' ' ' THR . 1.6 m -64.16 -55.62 20.52 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.545 1.153 . . . . 0.0 110.006 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 1.3 tt0 -59.24 -48.47 81.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 110.284 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 13.3 tttp -62.56 -27.36 69.12 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.449 1.093 . . . . 0.0 109.33 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -69.9 -42.73 72.99 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.515 1.134 . . . . 0.0 108.314 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 1.3 t30 -62.75 -49.18 76.03 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.465 1.103 . . . . 0.0 109.293 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 1.6 m-20 -59.25 -46.12 89.34 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.513 1.133 . . . . 0.0 109.323 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -57.01 -37.28 71.48 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.522 1.139 . . . . 0.0 109.318 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 90' ' ' TRP . . . . . 0.509 ' CD2' ' HG3' ' A' ' 27' ' ' GLN . 1.0 OUTLIER -64.49 -46.38 83.27 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 0.0 107.989 -179.979 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -56.77 -41.5 77.72 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.498 1.124 . . . . 0.0 109.241 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 92' ' ' PHE . . . . . 0.509 ' CD2' ' HG2' ' A' ' 97' ' ' GLN . 3.0 m-85 -65.83 -47.55 74.63 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 111.027 -179.949 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 93' ' ' LEU . . . . . 0.513 HD13 ' O ' ' A' ' 93' ' ' LEU . 0.7 OUTLIER -63.92 -25.97 68.39 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 109.271 -180.0 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 28.9 tt0 -80.08 -24.12 40.83 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.507 1.129 . . . . 0.0 110.307 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 95' ' ' THR . . . . . 0.497 ' CG2' ' OE1' ' A' ' 97' ' ' GLN . 0.6 OUTLIER -89.82 -15.63 31.88 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.49 1.118 . . . . 0.0 110.368 179.98 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 100.91 8.85 47.23 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.51 1.131 . . . . 0.0 111.027 -179.951 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 97' ' ' GLN . . . . . 0.509 ' HG2' ' CD2' ' A' ' 92' ' ' PHE . 3.7 tp60 -52.66 170.69 0.07 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.545 0.791 . . . . 0.0 110.305 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -53.04 149.36 12.42 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.485 1.115 . . . . 0.0 109.334 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 99' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 178.08 7.75 Favored 'Trans proline' 0 C--N 1.359 1.119 0 O-C-N 124.507 1.793 . . . . 0.0 110.978 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 13.1 tmtt? -141.58 146.38 36.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.124 . . . . 0.0 109.292 -179.965 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -40.53 109.99 0.13 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 0.0 109.294 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -127.0 173.51 9.59 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.508 1.13 . . . . 0.0 110.325 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 2.7 m -135.57 161.15 36.32 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.583 1.177 . . . . 0.0 109.982 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 1.3 m -152.55 123.44 7.45 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.469 1.106 . . . . 0.0 110.404 179.964 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 105' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -153.37 -174.32 4.9 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.462 1.102 . . . . 0.0 109.31 -179.967 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 106' ' ' GLN . . . . . . . . . . . . . 13.6 pt20 -90.05 178.41 6.2 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.506 1.129 . . . . 0.0 110.302 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -109.19 145.61 35.52 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 110.304 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 1.3 t . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.462 1.102 . . . . 0.0 109.988 179.987 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.311 0 CA-C-O 120.48 0.181 . . . . 0.0 111.025 . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 10.9 p -96.28 140.79 16.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 109.324 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 3' ' ' ASN . . . . . 0.407 ' O ' ' N ' ' A' ' 5' ' ' GLY . 21.0 m-20 -137.08 -60.19 0.69 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.524 1.14 . . . . 0.0 109.352 179.961 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER 69.54 -66.91 0.24 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.468 1.105 . . . . 0.0 109.3 179.952 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 5' ' ' GLY . . . . . 0.407 ' N ' ' O ' ' A' ' 3' ' ' ASN . . . -146.01 81.47 0.21 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.481 1.113 . . . . 0.0 110.954 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -90.22 5.32 47.55 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.482 0.754 . . . . 0.0 109.338 179.949 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -68.85 -49.51 57.71 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 0.0 109.983 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 3.8 mmt180 -59.24 -34.22 71.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 110.28 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 77.3 t -72.86 -40.79 60.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 109.26 -179.93 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 3.3 t70 -65.26 -30.87 71.78 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.453 1.096 . . . . 0.0 109.293 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 11.0 t0 -74.92 -43.13 55.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.135 . . . . 0.0 109.279 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -59.03 -47.77 84.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.137 . . . . 0.0 109.326 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 11.3 p -68.29 -37.29 77.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.14 . . . . 0.0 109.326 179.951 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -56.35 -42.46 77.81 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.528 1.142 . . . . 0.0 109.255 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -64.64 -26.5 68.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 109.334 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 28.3 mttt -83.76 -27.76 28.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.539 1.149 . . . . 0.0 109.264 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -92.14 139.43 24.29 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.516 1.135 . . . . 0.0 109.613 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.98 117.78 5.03 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.537 1.809 . . . . 0.0 111.044 179.939 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 172.71 43.4 0.04 OUTLIER Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.429 1.081 . . . . 0.0 111.014 -179.968 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 2.1 mt -65.34 -47.88 74.93 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.483 0.755 . . . . 0.0 109.308 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -54.33 -35.03 54.85 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.534 1.146 . . . . 0.0 111.024 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 1.4 tm-20 -65.06 -48.55 73.4 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.454 0.738 . . . . 0.0 110.312 179.944 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 36.0 t80 -63.59 -48.0 79.16 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.565 1.166 . . . . 0.0 111.008 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 24' ' ' ALA . . . . . 1.027 ' HB2' HD22 ' A' ' 93' ' ' LEU . . . -57.58 -43.21 84.42 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.49 1.119 . . . . 0.0 109.309 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.03 -43.07 99.43 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.504 1.127 . . . . 0.0 109.333 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 2.4 t -64.77 -28.94 69.92 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.514 1.134 . . . . 0.0 108.249 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 5.5 tm0? -69.9 -59.77 2.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 110.262 -179.962 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 28' ' ' SER . . . . . 0.442 ' OG ' HD22 ' A' ' 89' ' ' LEU . 0.5 OUTLIER -56.66 -31.35 64.31 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 0.0 109.975 -179.969 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -68.07 -47.68 67.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.525 1.14 . . . . 0.0 109.588 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -55.67 -51.99 65.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.554 1.159 . . . . 0.0 109.268 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 31' ' ' PHE . . . . . 0.453 ' O ' HG12 ' A' ' 35' ' ' VAL . 8.7 t80 -58.72 -52.52 65.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.128 . . . . 0.0 110.988 -179.955 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 32' ' ' MET . . . . . 0.477 ' O ' ' CB ' ' A' ' 36' ' ' PHE . 0.0 OUTLIER -57.94 -28.07 63.98 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.486 1.116 . . . . 0.0 110.985 -179.951 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -72.21 -46.12 57.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.435 1.085 . . . . 0.0 109.263 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -58.51 -53.04 49.19 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.427 1.079 . . . . 0.0 111.004 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 35' ' ' VAL . . . . . 0.453 HG12 ' O ' ' A' ' 31' ' ' PHE . 7.3 p -65.9 -33.89 66.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.464 0.744 . . . . 0.0 109.319 179.956 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 36' ' ' PHE . . . . . 0.477 ' CB ' ' O ' ' A' ' 32' ' ' MET . 5.5 t80 -61.62 -48.09 82.48 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.507 1.129 . . . . 0.0 110.983 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 18.5 m -67.16 -38.5 85.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 0.0 110.426 -179.967 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 11.6 t80 -60.72 -47.27 87.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 111.002 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.695 ' O ' HG22 ' A' ' 42' ' ' THR . 57.6 t -66.0 -39.44 84.57 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.47 1.107 . . . . 0.0 109.298 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 34.3 m -57.23 -16.88 9.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 110.381 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -59.67 -16.46 37.75 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.468 1.105 . . . . 0.0 110.999 -179.969 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 42' ' ' THR . . . . . 0.695 HG22 ' O ' ' A' ' 39' ' ' VAL . 14.8 t -96.12 23.46 6.49 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.574 0.808 . . . . 0.0 110.365 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 43' ' ' GLY . . . . . 0.434 ' O ' ' N ' ' A' ' 46' ' ' PHE . . . -72.24 -39.35 57.88 Favored Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.535 1.147 . . . . 0.0 110.97 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -37.63 -49.11 1.09 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.558 0.799 . . . . 0.0 110.986 179.976 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -55.65 -49.56 72.57 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.108 . . . . 0.0 109.3 -179.972 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 46' ' ' PHE . . . . . 0.434 ' N ' ' O ' ' A' ' 43' ' ' GLY . 0.2 OUTLIER -64.18 -25.57 68.14 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.472 1.107 . . . . 0.0 111.019 -179.996 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -69.83 -47.94 44.61 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.5 1.125 . . . . 0.0 110.985 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 23.3 tp -64.6 -49.12 72.37 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.464 0.743 . . . . 0.0 109.266 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -60.6 -43.69 97.11 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.128 . . . . 0.0 110.242 -179.943 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 27.3 ttt -64.47 -39.83 94.55 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.128 . . . . 0.0 111.05 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 46.3 t80 -61.03 -47.03 88.31 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 110.969 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 15.1 pt -73.8 -27.91 23.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.114 . . . . 0.0 109.338 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 31.6 mm-40 -76.2 -21.81 56.01 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.529 1.143 . . . . 0.0 110.297 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -74.27 -2.26 24.2 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.496 1.122 . . . . 0.0 110.345 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -86.18 9.83 16.36 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.118 . . . . 0.0 109.33 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 56' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -86.78 145.34 38.69 Favored Pre-proline 0 C--N 1.325 -0.5 0 O-C-N 124.502 1.127 . . . . 0.0 111.021 179.97 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 -3.34 13.78 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.451 1.764 . . . . 0.0 111.01 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 58' ' ' TYR . . . . . . . . . . . . . 3.5 m-85 -91.58 160.98 35.46 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.137 . . . . 0.0 111.026 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 59' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.06 -57.34 0.06 OUTLIER 'Trans proline' 0 C--N 1.359 1.115 0 O-C-N 124.51 1.795 . . . . 0.0 110.969 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -90.7 138.36 31.64 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 109.312 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 61' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -88.01 155.5 19.79 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.514 1.134 . . . . 0.0 110.304 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 62' ' ' TRP . . . . . . . . . . . . . 0.9 OUTLIER -64.35 -29.72 70.79 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.111 . . . . 0.0 108.02 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 63' ' ' SER . . . . . 0.511 ' O ' HG12 ' A' ' 66' ' ' VAL . 0.6 OUTLIER -70.1 -50.08 44.41 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 110.017 -179.983 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 64' ' ' LEU . . . . . 0.627 ' O ' HG23 ' A' ' 68' ' ' VAL . 2.8 mm? -72.64 -29.84 63.8 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.531 1.144 . . . . 0.0 109.323 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 32.5 tp -68.41 -44.73 74.41 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 109.301 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 66' ' ' VAL . . . . . 0.573 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 7.0 p -72.17 -32.1 41.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.485 1.115 . . . . 0.0 109.296 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.45 -29.62 62.67 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.523 1.139 . . . . 0.0 109.313 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 68' ' ' VAL . . . . . 0.627 HG23 ' O ' ' A' ' 64' ' ' LEU . 8.4 t -76.31 -52.66 17.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.425 1.078 . . . . 0.0 109.299 -179.964 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 63.1 t -64.17 -50.55 76.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.494 1.121 . . . . 0.0 109.264 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 70' ' ' ALA . . . . . 0.598 ' O ' HG23 ' A' ' 74' ' ' VAL . . . -66.17 -32.95 74.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 0.0 109.345 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . -70.42 -34.22 68.32 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.526 1.141 . . . . 0.0 111.014 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 23.2 t -69.99 -53.02 19.57 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.484 0.756 . . . . 0.0 109.995 -179.96 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 7.8 p -62.32 -39.5 84.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.47 1.106 . . . . 0.0 109.341 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 74' ' ' VAL . . . . . 0.598 HG23 ' O ' ' A' ' 70' ' ' ALA . 38.9 t -69.74 -30.93 46.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.544 1.153 . . . . 0.0 109.291 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 75' ' ' SER . . . . . 0.481 ' O ' ' CB ' ' A' ' 79' ' ' THR . 42.3 t -66.99 -43.83 81.97 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.463 1.102 . . . . 0.0 109.969 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 2.8 t80 -66.15 -51.23 59.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.129 . . . . 0.0 110.982 -179.964 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -61.7 -45.73 95.67 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.489 1.118 . . . . 0.0 111.018 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 78' ' ' VAL . . . . . 0.554 HG23 ' O ' ' A' ' 74' ' ' VAL . 70.2 t -69.78 -24.54 26.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.506 0.768 . . . . 0.0 109.308 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 79' ' ' THR . . . . . 0.481 ' CB ' ' O ' ' A' ' 75' ' ' SER . 1.3 m -74.14 -36.32 64.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.437 1.086 . . . . 0.0 110.421 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -74.15 -44.16 54.66 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.483 1.114 . . . . 0.0 110.31 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 54.6 t -70.69 -46.59 68.55 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.504 1.127 . . . . 0.0 109.305 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 82' ' ' GLU . . . . . 0.5 ' CB ' ' O ' ' A' ' 78' ' ' VAL . 0.2 OUTLIER -65.24 -33.02 75.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 110.268 -179.995 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 83' ' ' SER . . . . . 0.461 ' CB ' ' O ' ' A' ' 79' ' ' THR . 3.9 m -66.79 -50.43 62.69 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.111 . . . . 0.0 109.943 -179.95 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -57.8 -46.93 83.95 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.537 1.148 . . . . 0.0 110.248 -179.951 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.55 -39.7 92.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 0.0 109.291 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 33.7 t -62.28 -36.45 82.13 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.542 1.151 . . . . 0.0 108.292 -179.967 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 4.7 m-20 -65.38 -48.32 73.31 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.55 1.156 . . . . 0.0 109.328 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 1.1 m-20 -59.44 -44.86 92.85 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.476 1.11 . . . . 0.0 109.331 179.941 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 89' ' ' LEU . . . . . 0.442 HD22 ' OG ' ' A' ' 28' ' ' SER . 0.2 OUTLIER -58.07 -45.17 87.55 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.528 1.142 . . . . 0.0 109.258 -179.949 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 8.7 t90 -60.49 -40.07 90.02 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 108.012 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -62.84 -41.15 99.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.455 1.097 . . . . 0.0 109.32 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 3.0 m-85 -65.11 -48.06 74.97 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.11 . . . . 0.0 111.005 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 93' ' ' LEU . . . . . 1.027 HD22 ' HB2' ' A' ' 24' ' ' ALA . 0.4 OUTLIER -59.13 -41.27 87.85 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.492 1.12 . . . . 0.0 109.289 -179.971 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -56.13 -22.25 27.32 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.485 1.115 . . . . 0.0 110.265 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 19.5 m -95.72 -16.3 22.06 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.476 1.11 . . . . 0.0 110.395 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 91.82 16.49 51.47 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.498 1.124 . . . . 0.0 111.04 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -99.22 79.46 2.33 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.522 0.777 . . . . 0.0 110.286 179.966 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 98' ' ' LEU . . . . . 0.488 HD12 ' HB2' ' A' ' 100' ' ' LYS . 0.6 OUTLIER -65.97 149.35 97.7 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.545 1.153 . . . . 0.0 109.279 -179.989 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 99' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 -62.06 0.04 OUTLIER 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.452 1.764 . . . . 0.0 111.003 -179.967 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 100' ' ' LYS . . . . . 0.488 ' HB2' HD12 ' A' ' 98' ' ' LEU . 0.0 OUTLIER 64.52 84.05 0.16 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 1.099 . . . . 0.0 109.312 179.968 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 10.4 t0 -149.32 148.36 29.43 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.529 1.143 . . . . 0.0 109.265 -179.926 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 63.76 158.07 0.08 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 110.307 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -107.09 141.12 38.84 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.497 1.123 . . . . 0.0 109.972 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 71.9 p -83.99 177.5 8.25 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.46 1.1 . . . . 0.0 110.367 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 105' ' ' ASP . . . . . . . . . . . . . 28.2 t0 -145.96 139.09 25.93 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.121 . . . . 0.0 109.326 179.96 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 106' ' ' GLN . . . . . . . . . . . . . 2.0 tt0 -63.06 155.51 27.55 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.53 1.144 . . . . 0.0 110.296 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 8.0 tmm_? -87.71 120.37 28.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 110.268 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 5.1 t . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 110.026 179.96 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 13.7 mtt . . . . . 0 N--CA 1.454 -0.262 0 CA-C-O 120.504 0.192 . . . . 0.0 111.008 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' VAL . . . . . 0.479 ' O ' ' ND2' ' A' ' 3' ' ' ASN . 11.1 p -123.25 125.14 71.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.465 1.103 . . . . 0.0 109.284 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 3' ' ' ASN . . . . . 0.479 ' ND2' ' O ' ' A' ' 2' ' ' VAL . 1.1 m-80 170.33 122.62 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.437 1.085 . . . . 0.0 109.331 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -172.34 -67.61 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.138 . . . . 0.0 109.3 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 5' ' ' GLY . . . . . 0.465 ' O ' HG23 ' A' ' 9' ' ' VAL . . . 97.97 -179.55 32.65 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.531 1.145 . . . . 0.0 110.979 179.958 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 8.2 mp -89.55 -38.65 13.83 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.5 0.764 . . . . 0.0 109.266 -179.974 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 3.6 m -65.64 -38.86 90.58 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.479 1.112 . . . . 0.0 110.015 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -64.3 -43.66 94.03 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.465 1.103 . . . . 0.0 110.318 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.465 HG23 ' O ' ' A' ' 5' ' ' GLY . 49.2 t -62.46 -43.22 98.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.558 1.161 . . . . 0.0 109.326 179.965 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 10.0 m-20 -64.56 -38.93 92.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 0.0 109.278 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -63.54 -45.41 90.7 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 109.273 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -62.93 -40.52 97.87 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 109.306 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 14.5 t -60.97 -39.86 83.55 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.431 1.082 . . . . 0.0 109.301 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -65.47 -40.99 93.8 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.559 1.162 . . . . 0.0 109.291 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -73.92 -15.96 61.11 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 1.135 . . . . 0.0 109.309 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 2.6 ttpt -82.98 -32.63 26.9 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.502 1.126 . . . . 0.0 109.32 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 10.6 t-160 -130.4 69.59 82.12 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.473 1.108 . . . . 0.0 109.573 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.04 -55.29 0.08 OUTLIER 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.468 1.773 . . . . 0.0 110.98 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 141.25 -106.75 0.48 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.479 1.112 . . . . 0.0 110.967 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 15.7 tp -83.26 -13.32 55.49 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.472 0.748 . . . . 0.0 109.323 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -67.39 -47.71 61.81 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.479 1.112 . . . . 0.0 110.965 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 22' ' ' GLU . . . . . 0.406 ' OE1' ' CD2' ' A' ' 93' ' ' LEU . 17.0 pt-20 -64.51 -35.43 80.92 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.459 0.741 . . . . 0.0 110.359 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 2.2 t80 -69.9 -41.95 74.04 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.512 1.132 . . . . 0.0 111.035 179.955 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -63.52 -47.25 82.42 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.518 1.137 . . . . 0.0 109.264 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -57.79 -49.05 77.92 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.544 1.152 . . . . 0.0 109.291 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 5.4 t -63.3 -28.96 70.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.54 1.15 . . . . 0.0 108.292 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -69.08 -43.81 73.82 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.57 1.169 . . . . 0.0 110.307 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 69.0 p -63.83 -44.16 94.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.449 1.093 . . . . 0.0 109.99 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 12.1 t60 -62.41 -48.98 77.3 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.554 1.159 . . . . 0.0 109.606 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -58.62 -41.39 85.8 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.473 1.108 . . . . 0.0 109.337 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 31' ' ' PHE . . . . . 0.476 ' O ' HG23 ' A' ' 35' ' ' VAL . 82.8 t80 -67.84 -35.03 77.86 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.53 1.144 . . . . 0.0 110.983 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 32' ' ' MET . . . . . . . . . . . . . 2.0 ttp -62.81 -52.96 61.14 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.543 1.152 . . . . 0.0 111.0 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -61.63 -49.01 78.31 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.525 1.14 . . . . 0.0 109.289 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -56.32 -42.96 89.67 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.519 1.137 . . . . 0.0 111.001 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 35' ' ' VAL . . . . . 0.476 HG23 ' O ' ' A' ' 31' ' ' PHE . 3.3 t -60.28 -46.09 95.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.479 0.752 . . . . 0.0 109.307 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 36' ' ' PHE . . . . . 0.426 ' O ' HG12 ' A' ' 39' ' ' VAL . 1.5 m-85 -56.07 -47.83 77.22 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 0.0 110.97 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 37' ' ' THR . . . . . 0.84 ' O ' HG22 ' A' ' 40' ' ' THR . 10.4 m -63.49 -33.74 76.25 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.497 1.123 . . . . 0.0 110.398 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -67.82 -55.08 14.32 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.518 1.136 . . . . 0.0 110.982 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.426 HG12 ' O ' ' A' ' 36' ' ' PHE . 7.5 p -55.01 -40.44 53.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.131 . . . . 0.0 109.282 -179.97 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 40' ' ' THR . . . . . 0.84 HG22 ' O ' ' A' ' 37' ' ' THR . 0.7 OUTLIER -49.95 -23.46 2.0 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.482 1.113 . . . . 0.0 110.363 -179.974 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -60.07 -14.9 34.06 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.513 1.133 . . . . 0.0 110.999 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 3.9 m 63.5 78.63 0.28 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.542 0.79 . . . . 0.0 110.417 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 43' ' ' GLY . . . . . 0.427 ' O ' ' N ' ' A' ' 46' ' ' PHE . . . -71.99 -19.92 78.62 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.533 1.145 . . . . 0.0 111.03 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 2.2 ttt -37.4 -48.95 0.97 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.473 0.749 . . . . 0.0 111.023 179.963 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -54.01 -51.01 65.32 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 109.31 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 46' ' ' PHE . . . . . 0.427 ' N ' ' O ' ' A' ' 43' ' ' GLY . 16.3 m-85 -64.33 -27.22 68.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.529 1.143 . . . . 0.0 111.035 179.936 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -65.47 -52.07 42.91 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.523 1.14 . . . . 0.0 110.99 -180.0 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -63.72 -49.06 74.57 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.527 0.781 . . . . 0.0 109.258 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 7.8 mt-30 -56.59 -41.08 76.36 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 0.0 110.305 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -68.14 -43.58 77.97 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.459 1.1 . . . . 0.0 110.995 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 1.1 t80 -56.41 -43.54 79.46 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 111.052 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 47.7 pt -74.16 -37.08 45.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.506 1.129 . . . . 0.0 109.302 179.957 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 6.4 mt-30 -70.27 -16.21 63.0 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.132 . . . . 0.0 110.346 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -73.39 -2.75 23.55 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.455 1.097 . . . . 0.0 110.314 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -83.1 5.8 21.28 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.502 1.126 . . . . 0.0 109.304 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 56' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -83.4 145.57 48.65 Favored Pre-proline 0 C--N 1.326 -0.444 0 O-C-N 124.501 1.125 . . . . 0.0 111.017 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 0.32 9.04 Favored 'Trans proline' 0 C--N 1.359 1.11 0 O-C-N 124.534 1.807 . . . . 0.0 111.013 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 58' ' ' TYR . . . . . . . . . . . . . 3.3 m-85 -88.08 162.1 41.71 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.455 1.097 . . . . 0.0 111.019 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 59' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.09 -58.76 0.05 OUTLIER 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.491 1.785 . . . . 0.0 110.993 -179.972 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 7.5 mp -91.5 142.54 27.54 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.531 1.144 . . . . 0.0 109.278 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 61' ' ' GLN . . . . . . . . . . . . . 21.0 mp0 -88.6 152.26 21.95 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.482 1.114 . . . . 0.0 110.276 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 62' ' ' TRP . . . . . 0.892 ' O ' HG23 ' A' ' 66' ' ' VAL . 0.0 OUTLIER -63.79 -41.02 98.01 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.5 1.125 . . . . 0.0 108.011 -179.993 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 9.5 t -65.89 -44.95 83.76 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.434 1.084 . . . . 0.0 109.999 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 9.6 tt -68.93 -41.08 78.59 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.537 1.148 . . . . 0.0 109.262 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 65' ' ' LEU . . . . . 0.566 ' O ' HG23 ' A' ' 69' ' ' VAL . 2.0 tp -62.8 -35.75 80.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.46 1.1 . . . . 0.0 109.279 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 66' ' ' VAL . . . . . 0.892 HG23 ' O ' ' A' ' 62' ' ' TRP . 76.8 t -72.38 -37.26 57.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.552 1.158 . . . . 0.0 109.334 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -70.97 -29.65 65.7 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.479 1.112 . . . . 0.0 109.325 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 10.5 t -77.37 -49.92 21.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 109.279 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 69' ' ' VAL . . . . . 0.566 HG23 ' O ' ' A' ' 65' ' ' LEU . 77.2 t -61.05 -50.29 81.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.524 1.14 . . . . 0.0 109.304 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 70' ' ' ALA . . . . . 0.627 ' O ' HG23 ' A' ' 74' ' ' VAL . . . -69.61 -31.16 69.12 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 109.291 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 71' ' ' GLY . . . . . 0.485 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -67.59 -36.99 89.07 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.458 1.099 . . . . 0.0 110.948 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 13.2 t -72.93 -53.5 11.14 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 0.754 . . . . 0.0 109.98 -179.942 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 63.2 t -57.85 -52.08 62.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.475 1.11 . . . . 0.0 109.285 -179.966 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 74' ' ' VAL . . . . . 0.634 ' O ' HG22 ' A' ' 78' ' ' VAL . 89.1 t -61.1 -38.03 78.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.51 1.131 . . . . 0.0 109.317 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 75' ' ' SER . . . . . 0.485 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 8.7 t -63.18 -37.84 88.8 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.144 . . . . 0.0 109.991 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 1.2 m-85 -65.8 -49.5 68.05 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.489 1.118 . . . . 0.0 111.017 179.944 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 77' ' ' GLY . . . . . 0.455 ' O ' HG13 ' A' ' 81' ' ' VAL . . . -62.92 -49.38 72.9 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.445 1.091 . . . . 0.0 110.984 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 78' ' ' VAL . . . . . 0.634 HG22 ' O ' ' A' ' 74' ' ' VAL . 19.3 m -65.24 -26.6 40.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.502 0.766 . . . . 0.0 109.274 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 79' ' ' THR . . . . . 0.487 ' O ' ' CB ' ' A' ' 83' ' ' SER . 1.7 m -74.37 -36.07 63.55 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.482 1.114 . . . . 0.0 110.399 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 1.6 mmp_? -70.02 -44.44 69.29 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.48 1.112 . . . . 0.0 110.299 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 81' ' ' VAL . . . . . 0.468 HG22 ' HA ' ' A' ' 78' ' ' VAL . 5.0 m -72.25 -46.78 56.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.523 1.139 . . . . 0.0 109.248 -179.934 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 82' ' ' GLU . . . . . 0.422 ' CB ' ' O ' ' A' ' 78' ' ' VAL . 3.8 tt0 -65.19 -27.36 68.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.485 1.116 . . . . 0.0 110.354 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 83' ' ' SER . . . . . 0.487 ' CB ' ' O ' ' A' ' 79' ' ' THR . 4.0 m -72.47 -53.3 12.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 0.0 110.03 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 5.0 mt-10 -56.04 -42.99 77.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.473 1.108 . . . . 0.0 110.279 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.11 -31.41 62.78 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.491 1.12 . . . . 0.0 109.262 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 86' ' ' CYS . . . . . 0.401 ' SG ' ' O ' ' A' ' 82' ' ' GLU . 1.3 m -62.48 -47.56 83.44 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.535 1.147 . . . . 0.0 108.282 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 2.4 m120 -65.25 -46.9 78.69 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 109.291 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 2.2 t-20 -55.08 -38.97 68.77 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.478 1.111 . . . . 0.0 109.255 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -66.29 -44.92 82.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 109.312 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 51.5 t90 -57.1 -43.15 81.96 Favored 'General case' 0 C--N 1.324 -0.506 0 N-CA-C 107.96 -1.126 . . . . 0.0 107.96 -179.96 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -62.3 -44.66 96.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.137 . . . . 0.0 109.346 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 92' ' ' PHE . . . . . 0.846 ' O ' HG22 ' A' ' 95' ' ' THR . 2.9 m-85 -59.73 -43.38 94.21 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 110.974 179.966 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 93' ' ' LEU . . . . . 0.406 ' CD2' ' OE1' ' A' ' 22' ' ' GLU . 0.4 OUTLIER -70.24 -26.99 64.1 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.521 1.138 . . . . 0.0 109.308 -179.976 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -65.35 -28.86 69.59 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.477 1.111 . . . . 0.0 110.312 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 95' ' ' THR . . . . . 0.846 HG22 ' O ' ' A' ' 92' ' ' PHE . 10.5 t -91.06 0.67 57.49 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 110.371 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 90.29 14.94 58.11 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.522 1.139 . . . . 0.0 111.046 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 9.2 tm0? -83.83 67.33 9.51 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.499 0.764 . . . . 0.0 110.282 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -75.96 149.35 82.64 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.553 1.158 . . . . 0.0 109.311 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 99' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.05 -176.5 2.92 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.545 1.813 . . . . 0.0 110.986 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 1.5 mttt -127.08 102.86 7.15 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.525 1.141 . . . . 0.0 109.279 -179.958 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -176.04 153.76 1.35 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 109.305 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 6.3 mtt-85 -176.37 109.41 0.09 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.541 1.151 . . . . 0.0 110.242 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -65.47 -66.14 0.58 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 110.004 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 18.0 p 42.34 79.94 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 0.0 110.378 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 105' ' ' ASP . . . . . . . . . . . . . 3.2 t0 -150.66 -54.47 0.15 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.462 1.101 . . . . 0.0 109.341 179.949 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 106' ' ' GLN . . . . . . . . . . . . . 3.2 tt0 -56.64 148.78 19.1 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 0.0 110.312 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -145.22 121.2 10.69 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.45 1.094 . . . . 0.0 110.283 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 2.9 m . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.129 . . . . 0.0 110.027 179.974 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 CA-C-O 120.491 0.186 . . . . 0.0 111.009 . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 34.5 m -108.78 141.95 22.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 109.321 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER 66.38 130.32 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.112 . . . . 0.0 109.3 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 7.6 mp 51.21 96.54 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.525 1.141 . . . . 0.0 109.331 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 143.31 -108.73 0.52 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.468 1.105 . . . . 0.0 111.016 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -53.17 -34.81 58.49 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.532 0.783 . . . . 0.0 109.333 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 82.6 p -66.24 -49.93 65.51 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.474 1.109 . . . . 0.0 109.979 -179.96 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -57.02 -43.83 82.23 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 0.0 110.302 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.409 ' O ' HG22 ' A' ' 13' ' ' VAL . 54.0 t -66.19 -37.09 78.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.465 1.103 . . . . 0.0 109.329 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 10' ' ' ASP . . . . . 0.501 ' O ' ' HB2' ' A' ' 14' ' ' ALA . 3.4 m-20 -66.74 -31.5 72.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 1.123 . . . . 0.0 109.297 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 9.0 t0 -74.09 -42.81 59.53 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.442 1.089 . . . . 0.0 109.333 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -60.11 -50.3 74.24 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.128 . . . . 0.0 109.357 179.956 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.409 HG22 ' O ' ' A' ' 9' ' ' VAL . 28.5 m -66.57 -40.66 86.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.51 1.131 . . . . 0.0 109.254 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.501 ' HB2' ' O ' ' A' ' 10' ' ' ASP . . . -54.21 -41.99 69.26 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.122 . . . . 0.0 109.269 -179.954 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -62.42 -28.05 69.52 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.129 . . . . 0.0 109.309 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -86.43 -36.76 18.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.113 . . . . 0.0 109.292 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -116.66 93.61 41.27 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 109.581 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.94 167.4 27.14 Favored 'Trans proline' 0 C--N 1.361 1.194 0 O-C-N 124.505 1.792 . . . . 0.0 111.036 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 144.84 -77.0 0.28 Allowed Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.46 1.1 . . . . 0.0 111.009 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.463 ' HB3' ' CG ' ' A' ' 94' ' ' GLU . 4.1 mm? -84.55 -48.36 9.63 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 0.757 . . . . 0.0 109.35 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 21' ' ' GLY . . . . . 0.41 ' HA2' ' NE1' ' A' ' 90' ' ' TRP . . . -57.07 -48.28 80.83 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.506 1.129 . . . . 0.0 111.007 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 1.2 mm-40 -59.58 -49.01 79.43 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.482 0.754 . . . . 0.0 110.3 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 1.6 m-85 -55.94 -47.15 78.09 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.488 1.118 . . . . 0.0 110.974 -179.958 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -61.17 -50.55 72.7 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.538 1.149 . . . . 0.0 109.288 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 25' ' ' ALA . . . . . 0.404 ' O ' ' CB ' ' A' ' 29' ' ' HIS . . . -55.79 -38.38 69.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.107 . . . . 0.0 109.312 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 1.7 t -70.38 -29.15 65.73 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.496 1.122 . . . . 0.0 108.264 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -70.59 -60.11 2.45 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.135 . . . . 0.0 110.262 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 20.2 t -61.47 -32.93 72.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 110.0 -179.951 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 29' ' ' HIS . . . . . 0.404 ' CB ' ' O ' ' A' ' 25' ' ' ALA . 5.5 t-80 -64.73 -46.79 80.75 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 109.628 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -59.01 -52.02 67.54 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.445 1.091 . . . . 0.0 109.298 179.963 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 21.0 t80 -54.97 -53.32 57.16 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.491 1.12 . . . . 0.0 111.008 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 32' ' ' MET . . . . . . . . . . . . . 3.7 ttp -59.01 -38.1 78.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.132 . . . . 0.0 110.987 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -57.7 -49.24 77.17 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.104 . . . . 0.0 109.324 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -60.12 -47.74 89.54 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.473 1.108 . . . . 0.0 111.014 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 35' ' ' VAL . . . . . 0.632 ' O ' HG23 ' A' ' 39' ' ' VAL . 79.4 t -60.05 -33.11 51.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.48 0.753 . . . . 0.0 109.305 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -66.54 -47.97 71.18 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 0.0 110.992 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 5.1 m -60.89 -38.74 86.71 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 110.375 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 7.2 t80 -69.06 -51.77 35.47 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 110.995 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.703 ' O ' HG22 ' A' ' 42' ' ' THR . 69.7 t -58.88 -29.89 41.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.481 1.113 . . . . 0.0 109.263 -179.948 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 40' ' ' THR . . . . . 0.441 HG22 ' O ' ' A' ' 40' ' ' THR . 24.0 m -80.0 4.32 17.36 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.506 1.129 . . . . 0.0 110.374 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -87.64 13.01 61.65 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.473 1.108 . . . . 0.0 110.996 -179.964 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 42' ' ' THR . . . . . 0.703 HG22 ' O ' ' A' ' 39' ' ' VAL . 7.5 t -118.64 55.75 0.91 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 0.772 . . . . 0.0 110.428 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -72.14 -31.02 64.41 Favored Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.495 1.122 . . . . 0.0 111.03 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 44' ' ' MET . . . . . 0.418 ' HG3' ' N ' ' A' ' 45' ' ' ALA . 2.4 ptt? -45.2 -32.76 2.0 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.549 0.794 . . . . 0.0 111.0 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 45' ' ' ALA . . . . . 0.418 ' N ' ' HG3' ' A' ' 44' ' ' MET . . . -66.96 -46.78 73.64 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.476 1.11 . . . . 0.0 109.253 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 46' ' ' PHE . . . . . 0.413 ' O ' ' CG ' ' A' ' 49' ' ' GLN . 9.9 t80 -59.93 -41.56 92.04 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.127 . . . . 0.0 111.011 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -66.86 -40.66 93.67 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.503 1.127 . . . . 0.0 111.019 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 1.8 tt -58.86 -49.31 78.23 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.541 0.789 . . . . 0.0 109.306 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 49' ' ' GLN . . . . . 0.515 ' HA ' HG22 ' A' ' 52' ' ' ILE . 4.1 pt20 -66.65 -31.72 72.58 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.492 1.12 . . . . 0.0 110.291 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 6.4 ttt -67.42 -42.4 83.28 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 0.0 110.964 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 42.7 t80 -67.78 -48.97 64.84 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 110.981 -179.953 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 52' ' ' ILE . . . . . 0.515 HG22 ' HA ' ' A' ' 49' ' ' GLN . 3.0 tt -66.75 -32.23 57.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.533 1.146 . . . . 0.0 109.303 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 53' ' ' GLN . . . . . 0.444 ' CB ' ' O ' ' A' ' 49' ' ' GLN . 1.1 tt0 -70.62 -34.6 72.28 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.535 1.147 . . . . 0.0 110.312 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 8.8 ttt180 -59.34 -15.07 14.04 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.456 1.097 . . . . 0.0 110.293 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -87.76 -12.2 45.84 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.114 . . . . 0.0 109.279 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 56' ' ' PHE . . . . . . . . . . . . . 5.5 m-85 -98.71 145.18 29.48 Favored Pre-proline 0 C--N 1.324 -0.52 0 O-C-N 124.516 1.135 . . . . 0.0 110.98 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 -3.08 13.4 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.533 1.807 . . . . 0.0 111.036 179.937 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 58' ' ' TYR . . . . . . . . . . . . . 5.4 m-85 -94.32 150.61 38.53 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.539 1.149 . . . . 0.0 111.029 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 59' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 -32.11 5.67 Favored 'Trans proline' 0 C--N 1.359 1.102 0 O-C-N 124.511 1.795 . . . . 0.0 111.026 179.959 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -112.03 143.27 43.3 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.452 1.095 . . . . 0.0 109.304 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 61' ' ' GLN . . . . . 0.449 ' O ' ' N ' ' A' ' 65' ' ' LEU . 16.2 tp60 -87.96 157.35 18.96 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.524 1.14 . . . . 0.0 110.334 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 62' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -66.79 -34.15 77.18 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 108.015 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 63' ' ' SER . . . . . 0.556 ' O ' HG12 ' A' ' 66' ' ' VAL . 81.1 p -70.77 -46.48 62.83 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.14 . . . . 0.0 110.007 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 64' ' ' LEU . . . . . 0.535 ' O ' HG23 ' A' ' 68' ' ' VAL . 65.0 tp -73.32 -29.85 62.96 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.522 1.139 . . . . 0.0 109.313 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 65' ' ' LEU . . . . . 0.449 ' N ' ' O ' ' A' ' 61' ' ' GLN . 58.4 tp -68.46 -43.81 76.23 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 109.326 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 66' ' ' VAL . . . . . 0.588 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 7.0 p -72.22 -33.22 45.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.484 1.115 . . . . 0.0 109.281 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.22 -29.82 63.06 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.538 1.149 . . . . 0.0 109.273 -179.946 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 68' ' ' VAL . . . . . 0.535 HG23 ' O ' ' A' ' 64' ' ' LEU . 6.3 t -77.92 -52.75 15.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.454 1.096 . . . . 0.0 109.296 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 76.7 t -62.86 -50.49 79.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.434 1.084 . . . . 0.0 109.237 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 70' ' ' ALA . . . . . 0.588 ' HB3' ' O ' ' A' ' 66' ' ' VAL . . . -68.03 -33.55 74.8 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.539 1.149 . . . . 0.0 109.369 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 71' ' ' GLY . . . . . 0.485 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -67.63 -36.05 87.17 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.52 1.138 . . . . 0.0 111.025 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -70.86 -52.87 17.62 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.472 0.748 . . . . 0.0 110.003 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 72.9 t -59.98 -52.08 65.32 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.482 1.114 . . . . 0.0 109.281 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 74' ' ' VAL . . . . . 0.461 HG23 ' O ' ' A' ' 70' ' ' ALA . 68.0 t -61.31 -31.88 51.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.479 1.112 . . . . 0.0 109.269 -179.961 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 75' ' ' SER . . . . . 0.489 ' O ' ' CB ' ' A' ' 79' ' ' THR . 2.6 m -66.14 -42.1 89.55 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 110.004 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 1.8 t80 -64.72 -51.15 63.91 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.529 1.143 . . . . 0.0 110.976 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -62.04 -48.97 79.71 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.489 1.118 . . . . 0.0 111.019 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 78' ' ' VAL . . . . . 0.564 ' HA ' HG12 ' A' ' 81' ' ' VAL . 1.1 p -65.64 -25.24 36.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.545 0.791 . . . . 0.0 109.305 179.955 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 79' ' ' THR . . . . . 0.489 ' CB ' ' O ' ' A' ' 75' ' ' SER . 1.4 m -74.85 -36.28 62.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 110.38 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 6.5 mtt180 -71.12 -44.22 66.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.55 1.156 . . . . 0.0 110.312 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 81' ' ' VAL . . . . . 0.564 HG12 ' HA ' ' A' ' 78' ' ' VAL . 14.8 p -69.64 -37.96 75.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.114 . . . . 0.0 109.336 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 82' ' ' GLU . . . . . 0.503 ' O ' ' CB ' ' A' ' 86' ' ' CYS . 76.3 mt-10 -70.62 -30.79 67.54 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.478 1.111 . . . . 0.0 110.31 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 17.4 t -71.4 -45.54 62.53 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.46 1.1 . . . . 0.0 109.967 179.978 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 2.1 tm-20 -62.48 -49.97 73.27 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.463 1.102 . . . . 0.0 110.283 -179.963 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 2.5 tptp -67.27 -35.64 79.93 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 109.291 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 86' ' ' CYS . . . . . 0.503 ' CB ' ' O ' ' A' ' 82' ' ' GLU . 10.8 t -63.82 -41.56 97.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.456 1.098 . . . . 0.0 108.306 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 1.9 m-20 -63.23 -48.41 78.35 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 109.272 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 1.6 t-20 -59.39 -42.21 91.19 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 0.0 109.279 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -60.24 -43.1 96.38 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.519 1.137 . . . . 0.0 109.322 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 90' ' ' TRP . . . . . 0.41 ' NE1' ' HA2' ' A' ' 21' ' ' GLY . 2.6 t90 -59.1 -41.99 89.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 0.0 108.014 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -59.19 -45.87 89.91 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 0.0 109.32 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 4.8 m-85 -61.37 -50.97 70.75 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 1.142 . . . . 0.0 111.023 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -55.53 -44.94 77.17 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.535 1.147 . . . . 0.0 109.239 -179.962 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 94' ' ' GLU . . . . . 0.463 ' CG ' ' HB3' ' A' ' 20' ' ' LEU . 1.0 OUTLIER -55.74 -21.95 21.45 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.144 . . . . 0.0 110.274 -179.952 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 5.0 m -96.46 -18.51 19.82 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.555 1.16 . . . . 0.0 110.387 -179.961 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 103.49 17.71 16.62 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.507 1.129 . . . . 0.0 111.017 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 2.4 mm-40 -102.21 71.35 1.24 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 0.759 . . . . 0.0 110.303 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -78.58 149.36 74.76 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.451 1.094 . . . . 0.0 109.307 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 99' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 -57.19 0.06 OUTLIER 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.49 1.784 . . . . 0.0 110.976 -179.964 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 4.6 tttp -169.68 -75.35 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.287 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 12.1 t0 65.77 143.41 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.464 1.103 . . . . 0.0 109.285 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 176.98 117.12 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.442 1.089 . . . . 0.0 110.314 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 80.2 p -174.76 157.02 2.41 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.556 1.16 . . . . 0.0 109.962 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -146.37 102.12 3.56 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.479 1.112 . . . . 0.0 110.423 179.969 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 105' ' ' ASP . . . . . . . . . . . . . 13.9 t70 -173.03 168.11 4.88 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.502 1.126 . . . . 0.0 109.268 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 106' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -177.58 142.48 0.32 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.521 1.138 . . . . 0.0 110.3 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 2.9 ttp180 -143.39 132.75 23.34 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.467 1.105 . . . . 0.0 110.288 -179.966 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.554 1.159 . . . . 0.0 109.997 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 2.1 ptp . . . . . 0 N--CA 1.452 -0.331 0 CA-C-O 120.514 0.197 . . . . 0.0 110.991 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 35.7 t -132.81 124.99 51.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.48 1.113 . . . . 0.0 109.315 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 3.3 t-20 61.93 118.5 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 0.0 109.351 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 77.8 122.42 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.552 1.158 . . . . 0.0 109.25 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 5' ' ' GLY . . . . . 0.415 ' O ' HG23 ' A' ' 9' ' ' VAL . . . -155.41 -158.07 8.57 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.466 1.104 . . . . 0.0 110.953 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.456 HD13 ' HA ' ' A' ' 6' ' ' LEU . 0.2 OUTLIER -83.37 -36.47 24.31 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.478 0.752 . . . . 0.0 109.315 -179.991 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 26.5 m -65.94 -49.58 67.43 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.473 1.108 . . . . 0.0 110.053 179.933 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -58.04 -40.04 79.9 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 110.32 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.415 HG23 ' O ' ' A' ' 5' ' ' GLY . 6.2 t -62.84 -46.95 95.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.116 . . . . 0.0 109.279 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 50.4 m-20 -62.56 -36.76 83.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.312 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 25.9 t0 -63.9 -44.26 93.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 109.28 -179.946 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -59.25 -49.61 77.18 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.522 1.139 . . . . 0.0 109.243 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 86.5 t -56.98 -41.92 78.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.134 . . . . 0.0 109.301 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -62.0 -43.42 98.87 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.141 . . . . 0.0 109.284 179.963 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -67.25 -13.25 61.81 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 0.0 109.277 -179.929 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.98 -35.86 31.49 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.527 1.142 . . . . 0.0 109.315 179.947 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -132.15 71.31 79.94 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.118 . . . . 0.0 109.599 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 -37.98 1.78 Allowed 'Trans proline' 0 C--N 1.359 1.124 0 O-C-N 124.522 1.801 . . . . 0.0 111.007 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 166.51 135.54 1.87 Allowed Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.5 1.125 . . . . 0.0 111.001 179.987 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.908 HD23 ' HA ' ' A' ' 94' ' ' GLU . 10.1 tp -50.8 -42.06 57.83 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.466 0.745 . . . . 0.0 109.326 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -66.73 -42.26 93.29 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.583 1.177 . . . . 0.0 110.963 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -65.3 -43.73 90.15 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 0.767 . . . . 0.0 110.299 179.975 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 75.5 t80 -60.16 -48.03 83.42 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.555 1.16 . . . . 0.0 110.986 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -60.07 -42.09 93.8 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.135 . . . . 0.0 109.327 179.961 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 25' ' ' ALA . . . . . 0.552 ' HB2' ' CD2' ' A' ' 90' ' ' TRP . . . -62.06 -41.33 98.03 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.48 1.112 . . . . 0.0 109.28 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 1.8 t -66.86 -29.07 68.88 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 108.304 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 2.9 tt0 -68.16 -55.45 12.3 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.41 1.069 . . . . 0.0 110.298 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -58.61 -37.07 75.08 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.13 . . . . 0.0 110.006 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -65.75 -43.62 88.4 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.502 1.126 . . . . 0.0 109.591 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -56.97 -50.23 73.31 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 109.284 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 4.6 t80 -58.86 -47.86 83.42 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.55 1.156 . . . . 0.0 110.962 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 32' ' ' MET . . . . . 0.471 ' HA ' HG12 ' A' ' 35' ' ' VAL . 0.0 OUTLIER -62.48 -27.29 69.03 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.508 1.13 . . . . 0.0 111.006 -179.995 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 15.3 mttt -71.56 -48.97 45.04 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.422 1.076 . . . . 0.0 109.322 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -58.16 -51.36 58.91 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.497 1.123 . . . . 0.0 111.009 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 35' ' ' VAL . . . . . 0.471 HG12 ' HA ' ' A' ' 32' ' ' MET . 14.9 p -60.12 -42.65 90.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.533 0.784 . . . . 0.0 109.356 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 35.7 t80 -57.76 -44.66 86.28 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.479 1.112 . . . . 0.0 110.988 179.949 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 11.0 m -66.93 -33.88 76.54 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.477 1.111 . . . . 0.0 110.41 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 1.7 t80 -67.78 -51.62 46.82 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.532 1.145 . . . . 0.0 111.035 -180.0 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.409 ' O ' ' N ' ' A' ' 42' ' ' THR . 12.2 p -66.0 -29.84 48.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.498 1.123 . . . . 0.0 109.291 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -51.44 -21.05 2.09 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 0.0 110.406 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -84.78 12.83 55.9 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.462 1.101 . . . . 0.0 110.997 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 42' ' ' THR . . . . . 0.409 ' N ' ' O ' ' A' ' 39' ' ' VAL . 27.9 m -80.44 73.03 7.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.438 0.728 . . . . 0.0 110.383 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -72.02 -20.37 78.9 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.548 1.155 . . . . 0.0 111.031 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -47.55 -34.91 8.24 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.52 0.777 . . . . 0.0 110.998 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -59.62 -50.27 74.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.458 1.099 . . . . 0.0 109.331 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 2.5 m-85 -60.58 -47.97 83.86 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 110.987 179.959 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -50.14 -52.19 27.92 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.549 1.156 . . . . 0.0 111.057 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 1.1 mm? -61.46 -39.96 92.76 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.482 0.754 . . . . 0.0 109.332 179.941 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 49' ' ' GLN . . . . . 0.421 ' HA ' HG22 ' A' ' 52' ' ' ILE . 0.2 OUTLIER -59.43 -31.99 69.79 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.451 1.094 . . . . 0.0 110.317 180.0 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -76.38 -44.67 35.28 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.551 1.157 . . . . 0.0 110.973 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 36.0 t80 -65.17 -36.41 84.12 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.523 1.139 . . . . 0.0 110.992 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 52' ' ' ILE . . . . . 0.421 HG22 ' HA ' ' A' ' 49' ' ' GLN . 18.7 tt -74.07 -48.19 38.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.121 . . . . 0.0 109.277 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 53' ' ' GLN . . . . . 0.4 ' N ' HG23 ' A' ' 52' ' ' ILE . 0.3 OUTLIER -67.93 -18.47 64.77 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.516 1.135 . . . . 0.0 110.268 -179.936 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 9.1 ttt180 -60.42 -18.61 52.07 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.521 1.138 . . . . 0.0 110.279 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -105.12 -12.71 16.0 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.477 1.11 . . . . 0.0 109.284 -179.972 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 56' ' ' PHE . . . . . 0.563 ' CD2' ' HD2' ' A' ' 57' ' ' PRO . 0.2 OUTLIER -100.36 145.55 30.47 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.5 1.125 . . . . 0.0 110.984 -179.989 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 57' ' ' PRO . . . . . 0.563 ' HD2' ' CD2' ' A' ' 56' ' ' PHE . 18.4 Cg_endo -75.01 -1.9 11.84 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.494 1.787 . . . . 0.0 111.011 179.963 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 58' ' ' TYR . . . . . . . . . . . . . 45.5 m-85 -113.74 162.36 23.02 Favored Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.47 1.106 . . . . 0.0 110.988 -179.956 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 59' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 -41.72 0.62 Allowed 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.518 1.799 . . . . 0.0 111.034 179.943 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 2.7 mt -114.04 143.12 45.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.123 . . . . 0.0 109.335 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 61' ' ' GLN . . . . . 0.438 ' N ' ' CD ' ' A' ' 61' ' ' GLN . 3.0 mp0 -88.94 150.15 22.97 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 1.126 . . . . 0.0 110.307 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 62' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -52.59 -27.31 16.34 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.139 . . . . 0.0 108.015 -179.981 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 63' ' ' SER . . . . . 0.622 ' O ' HG12 ' A' ' 66' ' ' VAL . 0.5 OUTLIER -69.81 -52.14 27.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.107 . . . . 0.0 109.974 -179.952 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 64' ' ' LEU . . . . . 0.549 ' O ' HG23 ' A' ' 68' ' ' VAL . 3.8 mm? -71.49 -29.74 65.16 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.135 . . . . 0.0 109.333 179.963 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.51 -43.51 80.68 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.433 1.083 . . . . 0.0 109.292 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 66' ' ' VAL . . . . . 0.627 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 9.8 p -72.46 -32.55 42.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.544 1.153 . . . . 0.0 109.302 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.1 -30.38 63.61 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.43 1.081 . . . . 0.0 109.294 -179.973 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 68' ' ' VAL . . . . . 0.549 HG23 ' O ' ' A' ' 64' ' ' LEU . 13.7 t -78.25 -53.11 14.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 109.276 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 35.0 t -62.15 -50.44 80.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 0.0 109.317 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 70' ' ' ALA . . . . . 0.635 ' O ' HG23 ' A' ' 74' ' ' VAL . . . -69.65 -31.42 69.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.114 . . . . 0.0 109.312 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . -64.29 -47.33 85.82 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.504 1.127 . . . . 0.0 110.997 179.968 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -66.16 -53.2 40.48 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.519 0.776 . . . . 0.0 109.976 -179.937 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 30.4 t -55.49 -44.02 74.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.447 1.092 . . . . 0.0 109.299 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 74' ' ' VAL . . . . . 0.635 HG23 ' O ' ' A' ' 70' ' ' ALA . 31.8 t -65.52 -32.53 58.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.491 1.119 . . . . 0.0 109.31 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 75' ' ' SER . . . . . 0.489 ' O ' ' CB ' ' A' ' 79' ' ' THR . 0.4 OUTLIER -65.89 -41.98 90.85 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.526 1.141 . . . . 0.0 109.996 179.986 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 1.4 t80 -65.31 -51.0 63.51 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.121 . . . . 0.0 111.015 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -62.4 -48.25 83.58 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.537 1.148 . . . . 0.0 111.006 179.974 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 78' ' ' VAL . . . . . 0.517 ' HA ' HG22 ' A' ' 81' ' ' VAL . 35.4 t -66.05 -25.69 36.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.484 0.755 . . . . 0.0 109.333 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 79' ' ' THR . . . . . 0.489 ' CB ' ' O ' ' A' ' 75' ' ' SER . 1.5 m -74.92 -36.05 62.17 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.134 . . . . 0.0 110.373 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 2.6 mtt85 -70.61 -44.47 67.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.446 1.091 . . . . 0.0 110.321 -179.978 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 81' ' ' VAL . . . . . 0.517 HG22 ' HA ' ' A' ' 78' ' ' VAL . 9.2 m -73.34 -44.57 54.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.454 1.096 . . . . 0.0 109.329 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 82' ' ' GLU . . . . . 0.507 ' CB ' ' O ' ' A' ' 78' ' ' VAL . 0.4 OUTLIER -65.95 -30.56 71.15 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.107 . . . . 0.0 110.254 -179.971 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 83' ' ' SER . . . . . 0.483 ' CB ' ' O ' ' A' ' 79' ' ' THR . 7.3 m -72.26 -47.66 48.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.553 1.158 . . . . 0.0 109.998 -179.954 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -58.15 -44.86 88.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.133 . . . . 0.0 110.278 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 4.9 mttp -73.25 -36.85 66.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 0.0 109.302 -179.945 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 86' ' ' CYS . . . . . 0.548 ' O ' ' CD1' ' A' ' 90' ' ' TRP . 1.7 m -59.13 -42.38 90.49 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.484 1.115 . . . . 0.0 108.271 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 87' ' ' ASN . . . . . 0.494 ' HA ' ' CE3' ' A' ' 90' ' ' TRP . 25.2 t-20 -67.68 -49.08 64.61 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.11 . . . . 0.0 109.345 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 1.8 t-20 -54.04 -39.29 66.06 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 109.307 179.954 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -65.68 -46.32 79.53 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.529 1.143 . . . . 0.0 109.329 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 90' ' ' TRP . . . . . 0.552 ' CD2' ' HB2' ' A' ' 25' ' ' ALA . 22.9 m0 -57.02 -42.98 81.38 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.484 1.115 . . . . 0.0 108.018 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -58.34 -48.01 81.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.484 1.115 . . . . 0.0 109.337 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 8.5 m-85 -58.34 -47.61 83.2 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.139 . . . . 0.0 110.983 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -56.08 -39.68 72.47 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.436 1.085 . . . . 0.0 109.299 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 94' ' ' GLU . . . . . 0.908 ' HA ' HD23 ' A' ' 20' ' ' LEU . 2.9 tt0 -58.69 -33.21 69.9 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 110.339 179.971 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 14.6 m -90.46 -19.27 24.07 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.477 1.111 . . . . 0.0 110.455 179.948 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 86.82 15.3 63.46 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.483 1.114 . . . . 0.0 110.981 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -109.96 74.74 0.9 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 0.772 . . . . 0.0 110.304 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 98' ' ' LEU . . . . . 0.749 HD12 ' O ' ' A' ' 99' ' ' PRO . 1.0 OUTLIER -59.92 149.31 73.91 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.545 1.153 . . . . 0.0 109.308 -179.993 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 99' ' ' PRO . . . . . 0.749 ' O ' HD12 ' A' ' 98' ' ' LEU . 18.4 Cg_endo -74.91 -165.84 0.31 Allowed 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.476 1.777 . . . . 0.0 111.063 179.952 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 2.2 tttp -130.79 59.28 1.67 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.523 1.139 . . . . 0.0 109.282 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 26.1 m-20 -99.34 175.32 5.91 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.432 1.083 . . . . 0.0 109.289 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -114.59 171.88 7.36 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.495 1.122 . . . . 0.0 110.267 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 11.1 p -140.42 152.33 45.62 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.491 1.119 . . . . 0.0 109.963 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 29.4 m -111.17 151.58 28.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.45 1.094 . . . . 0.0 110.412 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 105' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -92.54 162.44 14.2 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.477 1.111 . . . . 0.0 109.317 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 106' ' ' GLN . . . . . . . . . . . . . 8.0 tt0 -173.81 120.34 0.3 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.54 1.15 . . . . 0.0 110.304 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -85.97 -59.75 2.21 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.515 1.134 . . . . 0.0 110.306 179.953 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.5 0 O-C-N 124.524 1.14 . . . . 0.0 110.049 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 14.8 mmm . . . . . 0 N--CA 1.452 -0.342 0 CA-C-O 120.494 0.188 . . . . 0.0 111.026 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 34.2 m -112.13 144.56 19.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.504 1.128 . . . . 0.0 109.311 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 1.2 m-20 -126.66 101.41 6.63 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.482 1.114 . . . . 0.0 109.328 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.663 HD12 ' HB2' ' A' ' 6' ' ' LEU . 0.2 OUTLIER -157.59 116.13 3.19 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.482 1.114 . . . . 0.0 109.324 -179.974 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 5' ' ' GLY . . . . . 0.617 ' O ' HG23 ' A' ' 9' ' ' VAL . . . -89.41 57.51 3.87 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.532 1.145 . . . . 0.0 111.025 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.663 ' HB2' HD12 ' A' ' 4' ' ' LEU . 0.2 OUTLIER -86.9 -44.79 11.39 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.52 0.776 . . . . 0.0 109.287 -179.979 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -63.22 -45.36 91.98 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.522 1.139 . . . . 0.0 110.042 179.956 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 4.6 mtt-85 -58.11 -41.83 84.39 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 0.0 110.305 179.974 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.617 HG23 ' O ' ' A' ' 5' ' ' GLY . 54.1 t -66.5 -37.62 79.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 0.0 109.315 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 10' ' ' ASP . . . . . 0.475 ' O ' ' HB2' ' A' ' 14' ' ' ALA . 0.6 OUTLIER -67.02 -31.53 72.13 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.467 1.104 . . . . 0.0 109.308 180.0 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 51.9 m-20 -76.28 -35.99 58.61 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 0.0 109.289 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -67.68 -50.92 55.22 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 0.0 109.257 -179.955 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.561 HG12 ' O ' ' A' ' 9' ' ' VAL . 11.6 p -65.16 -36.08 76.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.115 . . . . 0.0 109.272 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.475 ' HB2' ' O ' ' A' ' 10' ' ' ASP . . . -62.66 -40.19 96.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 109.3 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 15' ' ' ALA . . . . . 0.485 ' HB2' ' HA3' ' A' ' 96' ' ' GLY . . . -70.59 -11.53 60.99 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.118 . . . . 0.0 109.301 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -81.75 -27.74 33.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 0.0 109.32 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -119.65 79.38 22.54 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 109.576 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 -172.14 1.18 Allowed 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.55 1.816 . . . . 0.0 111.017 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 154.77 94.21 0.1 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.527 1.142 . . . . 0.0 110.987 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.527 HD23 ' H ' ' A' ' 20' ' ' LEU . 0.5 OUTLIER -55.13 -25.18 30.15 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.491 0.759 . . . . 0.0 109.255 -179.968 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -63.87 -51.54 52.72 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.496 1.123 . . . . 0.0 110.999 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 1.9 tt0 -63.61 -33.82 76.45 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.539 0.787 . . . . 0.0 110.32 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 23' ' ' TYR . . . . . 0.567 ' CD1' ' HG ' ' A' ' 93' ' ' LEU . 0.4 OUTLIER -70.03 -43.59 70.98 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.467 1.104 . . . . 0.0 111.015 179.979 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -60.74 -47.54 85.82 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.544 1.152 . . . . 0.0 109.309 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.93 -47.57 84.56 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.435 1.085 . . . . 0.0 109.307 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -62.29 -29.01 70.12 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.498 1.124 . . . . 0.0 108.351 179.947 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 5.6 tt0 -71.68 -38.75 70.58 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.486 1.116 . . . . 0.0 110.258 -179.963 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 40.2 t -66.62 -42.84 86.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.11 . . . . 0.0 110.005 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 2.1 m170 -63.46 -49.01 75.32 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.517 1.136 . . . . 0.0 109.602 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -56.6 -52.12 66.06 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.506 1.129 . . . . 0.0 109.257 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 31' ' ' PHE . . . . . 0.813 ' O ' HG23 ' A' ' 35' ' ' VAL . 2.4 m-85 -56.39 -43.24 79.08 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.462 1.101 . . . . 0.0 110.962 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 32' ' ' MET . . . . . . . . . . . . . 13.3 ttt -57.92 -50.54 73.0 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.146 . . . . 0.0 111.008 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 30.6 tttt -55.0 -49.03 72.52 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.479 1.112 . . . . 0.0 109.273 -179.967 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -60.97 -38.67 95.88 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.501 1.125 . . . . 0.0 110.99 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 35' ' ' VAL . . . . . 0.885 ' O ' HG23 ' A' ' 39' ' ' VAL . 76.4 t -63.83 -37.68 80.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.538 0.787 . . . . 0.0 109.273 -179.968 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 12.5 t80 -65.91 -48.12 72.5 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.536 1.147 . . . . 0.0 111.042 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 17.6 m -60.0 -38.64 83.22 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.468 1.105 . . . . 0.0 110.414 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 3.7 m-85 -74.19 -37.18 64.0 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.112 . . . . 0.0 110.977 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.885 HG23 ' O ' ' A' ' 35' ' ' VAL . 24.7 t -58.18 -49.44 81.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 109.303 -179.966 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 1.4 p -53.7 -97.3 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.541 1.151 . . . . 0.0 110.443 179.969 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . 59.58 13.73 25.15 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.455 1.097 . . . . 0.0 111.033 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 86.8 m 67.25 63.45 0.44 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.562 0.801 . . . . 0.0 110.377 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 43' ' ' GLY . . . . . 0.447 ' O ' ' N ' ' A' ' 46' ' ' PHE . . . -51.84 -20.15 5.82 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.493 1.121 . . . . 0.0 111.001 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 44' ' ' MET . . . . . 0.418 ' C ' ' O ' ' A' ' 43' ' ' GLY . 0.0 OUTLIER -36.64 -48.65 0.72 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.52 0.776 . . . . 0.0 110.978 -179.965 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -56.77 -50.68 71.57 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.475 1.11 . . . . 0.0 109.287 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 46' ' ' PHE . . . . . 0.447 ' N ' ' O ' ' A' ' 43' ' ' GLY . 12.0 m-85 -61.33 -32.07 71.94 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.482 1.114 . . . . 0.0 110.994 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -62.93 -53.91 37.21 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.478 1.111 . . . . 0.0 111.007 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -59.83 -49.03 79.29 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.461 0.742 . . . . 0.0 109.224 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -56.95 -40.6 76.72 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.532 1.145 . . . . 0.0 110.324 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 10.5 mtm -65.45 -43.86 89.08 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.533 1.146 . . . . 0.0 111.023 179.976 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 51' ' ' PHE . . . . . 0.404 ' CD1' ' C ' ' A' ' 51' ' ' PHE . 7.8 t80 -57.64 -46.88 83.59 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.111 . . . . 0.0 110.991 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -74.0 -28.01 23.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 0.0 109.32 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 63.5 mm-40 -76.97 -17.77 58.67 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 0.0 110.288 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 2.4 ttt85 -74.47 -1.9 23.26 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 0.0 110.289 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 10.7 tttt -82.86 -4.52 58.19 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.447 1.092 . . . . 0.0 109.313 179.972 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 56' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -84.27 145.54 45.89 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.111 . . . . 0.0 110.977 -179.964 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 0.57 8.74 Favored 'Trans proline' 0 C--N 1.359 1.116 0 O-C-N 124.514 1.797 . . . . 0.0 111.047 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 58' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -89.97 153.29 47.12 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 111.06 179.959 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 59' ' ' PRO . . . . . 0.433 ' HG2' HD23 ' A' ' 60' ' ' LEU . 18.3 Cg_endo -75.06 -53.52 0.1 OUTLIER 'Trans proline' 0 C--N 1.359 1.119 0 O-C-N 124.546 1.814 . . . . 0.0 111.002 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 60' ' ' LEU . . . . . 0.433 HD23 ' HG2' ' A' ' 59' ' ' PRO . 0.3 OUTLIER -80.05 143.15 34.27 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.494 1.121 . . . . 0.0 109.309 -179.995 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 61' ' ' GLN . . . . . 0.484 ' O ' ' CB ' ' A' ' 65' ' ' LEU . 0.3 OUTLIER -90.15 157.53 17.7 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.542 1.152 . . . . 0.0 110.317 -179.995 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 62' ' ' TRP . . . . . . . . . . . . . 1.2 t90 -70.06 -37.5 75.54 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 1.137 . . . . 0.0 108.037 179.938 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 63' ' ' SER . . . . . 0.404 ' O ' HG12 ' A' ' 66' ' ' VAL . 0.5 OUTLIER -68.28 -45.38 73.22 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.524 1.14 . . . . 0.0 109.998 -179.995 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 64' ' ' LEU . . . . . 0.819 ' O ' HG23 ' A' ' 68' ' ' VAL . 0.2 OUTLIER -74.05 -30.31 62.33 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 0.0 109.33 179.952 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 65' ' ' LEU . . . . . 0.484 ' CB ' ' O ' ' A' ' 61' ' ' GLN . 36.6 tp -70.16 -43.22 71.3 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.541 1.151 . . . . 0.0 109.348 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 66' ' ' VAL . . . . . 0.617 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 0.3 OUTLIER -72.39 -32.38 42.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.124 . . . . 0.0 109.321 179.982 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.1 -30.02 63.35 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 0.0 109.281 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 68' ' ' VAL . . . . . 0.819 HG23 ' O ' ' A' ' 64' ' ' LEU . 42.7 t -78.47 -53.09 14.52 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.489 1.118 . . . . 0.0 109.268 -179.966 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 69' ' ' VAL . . . . . 0.44 HG23 ' O ' ' A' ' 65' ' ' LEU . 95.0 t -62.17 -50.37 80.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.506 1.129 . . . . 0.0 109.306 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 70' ' ' ALA . . . . . 0.617 ' HB3' ' O ' ' A' ' 66' ' ' VAL . . . -68.96 -33.84 74.36 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.127 . . . . 0.0 109.259 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 71' ' ' GLY . . . . . 0.503 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -65.86 -37.13 93.03 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.502 1.126 . . . . 0.0 111.022 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -71.64 -53.23 14.29 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.481 0.754 . . . . 0.0 110.015 -179.953 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 54.9 t -56.69 -51.89 60.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.536 1.147 . . . . 0.0 109.28 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 74' ' ' VAL . . . . . 0.525 ' O ' HG23 ' A' ' 78' ' ' VAL . 42.7 t -64.7 -30.28 49.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.46 1.1 . . . . 0.0 109.314 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 75' ' ' SER . . . . . 0.503 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 2.0 t -66.03 -44.69 83.93 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.538 1.149 . . . . 0.0 109.988 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 3.3 m-85 -64.82 -51.63 61.1 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.517 1.136 . . . . 0.0 110.986 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -61.39 -49.17 80.15 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.468 1.105 . . . . 0.0 110.966 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 78' ' ' VAL . . . . . 0.525 HG23 ' O ' ' A' ' 74' ' ' VAL . 72.4 t -65.24 -28.1 43.72 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.464 0.744 . . . . 0.0 109.295 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 79' ' ' THR . . . . . 0.484 ' O ' ' CB ' ' A' ' 83' ' ' SER . 1.4 m -71.58 -36.0 70.74 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.546 1.154 . . . . 0.0 110.375 -179.963 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 48.1 mtt-85 -71.16 -44.25 65.89 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.49 1.119 . . . . 0.0 110.285 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 77.0 t -68.99 -49.5 62.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.522 1.139 . . . . 0.0 109.343 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 4.4 mt-10 -63.55 -35.87 81.9 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.117 . . . . 0.0 110.287 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 83' ' ' SER . . . . . 0.484 ' CB ' ' O ' ' A' ' 79' ' ' THR . 4.0 m -61.99 -52.8 62.54 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.119 . . . . 0.0 109.995 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -56.86 -42.52 79.89 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 0.0 110.283 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 1.8 tttp -67.79 -33.41 74.76 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.123 . . . . 0.0 109.335 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -67.45 -42.81 82.47 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 0.0 108.339 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 1.6 t-20 -61.07 -48.65 80.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.117 . . . . 0.0 109.241 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 1.8 m120 -62.41 -38.0 87.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 0.0 109.281 -179.958 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 89' ' ' LEU . . . . . 0.67 ' O ' HD23 ' A' ' 93' ' ' LEU . 7.1 tp -61.3 -44.09 97.78 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.546 1.154 . . . . 0.0 109.323 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 4.2 t90 -60.94 -43.28 98.88 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.525 1.141 . . . . 0.0 107.999 179.972 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 16.8 mt -59.7 -36.39 76.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 109.284 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 2.7 m-85 -75.17 -32.79 61.37 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 111.047 179.949 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 93' ' ' LEU . . . . . 0.67 HD23 ' O ' ' A' ' 89' ' ' LEU . 3.0 mm? -63.33 -46.12 88.1 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.478 1.111 . . . . 0.0 109.269 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -62.1 -20.24 63.82 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.467 1.104 . . . . 0.0 110.286 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 3.6 m -90.0 0.04 57.32 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.481 1.113 . . . . 0.0 110.389 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 96' ' ' GLY . . . . . 0.485 ' HA3' ' HB2' ' A' ' 15' ' ' ALA . . . 81.57 8.17 87.28 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.527 1.142 . . . . 0.0 110.984 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -88.03 94.64 9.86 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.455 0.738 . . . . 0.0 110.26 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 1.9 pp -76.4 149.37 81.49 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.118 . . . . 0.0 109.301 179.957 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 99' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 -68.87 0.02 OUTLIER 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.512 1.796 . . . . 0.0 111.007 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -165.11 147.38 7.96 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.546 1.154 . . . . 0.0 109.313 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 14.5 p-10 -134.66 111.97 10.43 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.533 1.145 . . . . 0.0 109.316 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 172.32 168.87 0.11 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 110.26 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 41.3 m 63.4 125.71 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 1.124 . . . . 0.0 109.978 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 5.4 t -172.99 128.02 0.47 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.124 . . . . 0.0 110.409 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 105' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -145.28 165.68 27.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.568 1.167 . . . . 0.0 109.288 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 106' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -111.35 171.53 7.42 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 110.319 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 3.4 tmt_? -102.43 -55.97 2.35 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 0.0 110.314 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 25.8 t . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.452 1.095 . . . . 0.0 109.991 179.996 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.284 0 CA-C-O 120.511 0.196 . . . . 0.0 111.007 . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 57.2 t -126.59 136.7 60.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.479 1.112 . . . . 0.0 109.35 179.967 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 1.1 m-20 -95.27 165.09 12.56 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.498 1.124 . . . . 0.0 109.316 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -179.96 126.31 0.08 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.57 1.169 . . . . 0.0 109.262 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -89.46 77.2 1.71 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.49 1.119 . . . . 0.0 110.985 179.951 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -86.02 7.05 26.02 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.549 0.793 . . . . 0.0 109.293 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 46.8 t -64.45 -51.09 64.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.473 1.108 . . . . 0.0 110.031 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 2.8 mpt_? -58.07 -34.67 70.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 110.274 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.402 ' O ' HG23 ' A' ' 13' ' ' VAL . 79.6 t -70.93 -41.77 77.1 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.45 1.094 . . . . 0.0 109.325 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -65.27 -37.4 87.09 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.469 1.105 . . . . 0.0 109.311 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -64.76 -52.27 57.86 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 0.0 109.338 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -52.65 -45.86 66.91 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.497 1.123 . . . . 0.0 109.277 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.402 HG23 ' O ' ' A' ' 9' ' ' VAL . 61.7 t -65.57 -37.08 79.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.114 . . . . 0.0 109.316 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -63.17 -30.22 71.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.51 1.132 . . . . 0.0 109.279 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -69.81 -26.9 64.47 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 109.28 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -85.16 -17.69 36.42 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 109.32 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 3.2 m80 -102.46 139.47 20.25 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 0.0 109.628 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 124.6 8.73 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.498 1.789 . . . . 0.0 111.023 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 111.5 40.95 1.18 Allowed Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.548 1.155 . . . . 0.0 110.949 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 6.6 tt -65.33 -54.26 31.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 0.775 . . . . 0.0 109.304 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -55.58 -35.9 63.17 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.497 1.123 . . . . 0.0 111.016 -180.0 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 1.8 tm-20 -65.66 -48.46 72.07 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.569 0.806 . . . . 0.0 110.277 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 3.3 m-85 -61.23 -47.67 85.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 0.0 111.022 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -60.28 -47.63 85.2 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.115 . . . . 0.0 109.267 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.5 -39.77 88.93 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.497 1.123 . . . . 0.0 109.315 -179.968 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -66.44 -29.1 69.17 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.473 1.108 . . . . 0.0 108.266 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -70.68 -60.04 2.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 110.343 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 11.0 t -62.67 -23.12 66.95 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.48 1.113 . . . . 0.0 110.018 179.951 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 78.6 t60 -72.49 -48.75 38.18 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.468 1.105 . . . . 0.0 109.593 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -60.17 -51.99 67.21 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.526 1.141 . . . . 0.0 109.332 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 1.9 t80 -57.9 -46.2 85.3 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.561 1.163 . . . . 0.0 111.008 179.941 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 32' ' ' MET . . . . . 0.474 ' O ' ' CB ' ' A' ' 36' ' ' PHE . 4.9 ttp -65.24 -29.59 70.4 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.461 1.101 . . . . 0.0 111.016 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 2.1 ttpt -67.72 -48.42 66.56 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.482 1.114 . . . . 0.0 109.336 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 34' ' ' GLY . . . . . 0.439 ' O ' HG22 ' A' ' 37' ' ' THR . . . -60.78 -51.64 57.37 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.509 1.131 . . . . 0.0 110.993 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 96.0 t -64.26 -31.43 53.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.431 0.724 . . . . 0.0 109.277 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 36' ' ' PHE . . . . . 0.704 ' CE1' ' CG ' ' A' ' 76' ' ' TYR . 3.4 t80 -67.15 -46.75 73.11 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 111.003 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 37' ' ' THR . . . . . 0.439 HG22 ' O ' ' A' ' 34' ' ' GLY . 0.7 OUTLIER -64.84 -38.57 91.43 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.456 1.098 . . . . 0.0 110.404 179.991 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 21.4 t80 -67.61 -54.31 20.81 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 0.0 111.0 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.432 ' O ' HG22 ' A' ' 42' ' ' THR . 54.9 t -61.03 -30.02 46.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.506 1.129 . . . . 0.0 109.311 179.943 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 3.6 m -70.65 -5.78 32.08 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.497 1.123 . . . . 0.0 110.429 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -85.76 12.96 58.12 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.535 1.147 . . . . 0.0 111.008 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 42' ' ' THR . . . . . 0.499 ' O ' HG23 ' A' ' 42' ' ' THR . 2.4 t -124.09 23.65 8.41 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 0.765 . . . . 0.0 110.413 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -71.42 -26.34 73.52 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.493 1.121 . . . . 0.0 111.036 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 2.8 ttp -49.62 -48.65 48.88 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.508 0.77 . . . . 0.0 110.998 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -51.35 -45.52 62.37 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.517 1.135 . . . . 0.0 109.277 -179.976 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 2.1 t80 -60.32 -46.9 88.25 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.54 1.15 . . . . 0.0 111.014 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -53.68 -48.99 59.62 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.505 1.128 . . . . 0.0 111.037 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 26.4 tp -59.41 -48.54 81.26 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.51 0.771 . . . . 0.0 109.31 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -56.92 -38.65 73.16 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.524 1.14 . . . . 0.0 110.292 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 77.7 mtp -63.58 -45.4 90.59 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 111.003 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 57.0 t80 -60.87 -43.12 98.86 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.449 1.093 . . . . 0.0 110.955 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 8.6 mt -69.02 -39.88 80.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.502 1.127 . . . . 0.0 109.248 -179.939 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 2.4 mt-30 -64.82 -32.55 74.3 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.523 1.139 . . . . 0.0 110.311 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.92 -9.4 44.86 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.516 1.135 . . . . 0.0 110.275 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 2.1 ttpt -105.03 -9.97 17.51 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.523 1.139 . . . . 0.0 109.28 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 56' ' ' PHE . . . . . 0.471 ' CD2' ' HD2' ' A' ' 57' ' ' PRO . 0.2 OUTLIER -95.76 145.31 29.32 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 110.969 -179.971 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 57' ' ' PRO . . . . . 0.471 ' HD2' ' CD2' ' A' ' 56' ' ' PHE . 18.3 Cg_endo -74.98 66.62 6.0 Favored 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.519 1.8 . . . . 0.0 110.974 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 58' ' ' TYR . . . . . 0.48 ' CD2' ' HD2' ' A' ' 59' ' ' PRO . 0.1 OUTLIER -88.33 160.63 44.99 Favored Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.508 1.13 . . . . 0.0 111.001 179.998 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 59' ' ' PRO . . . . . 0.48 ' HD2' ' CD2' ' A' ' 58' ' ' TYR . 18.1 Cg_endo -75.0 -28.55 9.08 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.548 1.815 . . . . 0.0 110.991 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 1.4 mp -82.17 139.15 34.49 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.556 1.16 . . . . 0.0 109.269 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 61' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -87.96 156.86 19.12 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.513 1.133 . . . . 0.0 110.326 179.941 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 62' ' ' TRP . . . . . 0.896 ' O ' HG23 ' A' ' 66' ' ' VAL . 3.7 p90 -50.02 -34.49 21.47 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.517 1.135 . . . . 0.0 107.978 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 3.3 m -64.61 -38.24 90.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 110.002 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -66.16 -49.96 65.59 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.534 1.146 . . . . 0.0 109.329 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 3.7 tp -61.07 -34.68 75.29 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.488 1.118 . . . . 0.0 109.273 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 66' ' ' VAL . . . . . 0.896 HG23 ' O ' ' A' ' 62' ' ' TRP . 74.1 t -72.05 -35.19 52.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.127 . . . . 0.0 109.324 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.53 -29.5 62.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.445 1.091 . . . . 0.0 109.345 179.936 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 14.5 t -73.28 -53.38 18.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 0.0 109.308 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 69' ' ' VAL . . . . . 0.484 HG13 ' N ' ' A' ' 70' ' ' ALA . 8.0 p -64.88 -50.09 76.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.501 1.125 . . . . 0.0 109.296 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 70' ' ' ALA . . . . . 0.484 ' N ' HG13 ' A' ' 69' ' ' VAL . . . -63.04 -34.15 76.95 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.487 1.117 . . . . 0.0 109.235 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 71' ' ' GLY . . . . . 0.497 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -69.24 -33.04 72.77 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.532 1.145 . . . . 0.0 110.993 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 7.8 t -70.55 -53.04 17.66 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.535 0.785 . . . . 0.0 110.005 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 99.6 t -61.14 -51.79 69.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.489 1.118 . . . . 0.0 109.254 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 74' ' ' VAL . . . . . . . . . . . . . 45.3 t -61.22 -33.32 55.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.513 1.133 . . . . 0.0 109.295 -179.969 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 75' ' ' SER . . . . . 0.497 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 1.6 m -60.55 -48.85 79.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 0.0 109.99 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 76' ' ' TYR . . . . . 0.704 ' CG ' ' CE1' ' A' ' 36' ' ' PHE . 9.2 m-85 -62.66 -48.25 80.16 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 0.0 111.024 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -57.41 -49.28 74.25 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.477 1.111 . . . . 0.0 111.0 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 78' ' ' VAL . . . . . 0.625 ' HA ' HG12 ' A' ' 81' ' ' VAL . 3.2 p -68.36 -24.61 29.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.514 0.773 . . . . 0.0 109.294 179.95 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 79' ' ' THR . . . . . 0.494 ' O ' ' CB ' ' A' ' 83' ' ' SER . 0.9 OUTLIER -73.8 -34.88 64.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.566 1.166 . . . . 0.0 110.413 -179.973 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -74.85 -44.26 50.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.136 . . . . 0.0 110.278 -179.967 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 81' ' ' VAL . . . . . 0.625 HG12 ' HA ' ' A' ' 78' ' ' VAL . 9.6 p -71.69 -37.98 64.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.528 1.143 . . . . 0.0 109.29 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 82' ' ' GLU . . . . . 0.501 ' CB ' ' O ' ' A' ' 78' ' ' VAL . 15.2 tt0 -75.75 -27.46 58.1 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 110.274 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 83' ' ' SER . . . . . 0.494 ' CB ' ' O ' ' A' ' 79' ' ' THR . 6.2 t -73.2 -43.55 61.15 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.476 1.11 . . . . 0.0 110.0 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 7.6 tt0 -69.58 -44.58 70.52 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.509 1.131 . . . . 0.0 110.295 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 8.5 tttt -67.91 -46.06 72.62 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.477 1.111 . . . . 0.0 109.36 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 86' ' ' CYS . . . . . 0.5 ' CB ' ' O ' ' A' ' 82' ' ' GLU . 50.8 t -63.79 -34.62 78.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 108.286 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 5.2 m-20 -62.31 -49.06 77.13 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.517 1.136 . . . . 0.0 109.323 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 27.2 t30 -58.47 -44.76 89.44 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.542 1.151 . . . . 0.0 109.316 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 89' ' ' LEU . . . . . 0.651 HD22 ' HE2' ' A' ' 100' ' ' LYS . 0.0 OUTLIER -57.73 -46.5 84.35 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 109.355 179.965 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 6.3 t-105 -61.71 -40.62 95.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.516 1.135 . . . . 0.0 108.033 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 91' ' ' LEU . . . . . 0.412 ' O ' ' CG ' ' A' ' 94' ' ' GLU . 2.2 tt -59.76 -34.79 73.44 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.478 1.111 . . . . 0.0 109.31 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 4.0 m-85 -75.09 -42.78 56.01 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 111.017 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 4.2 tt -54.95 -45.97 74.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.532 1.145 . . . . 0.0 109.297 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 94' ' ' GLU . . . . . 0.412 ' CG ' ' O ' ' A' ' 91' ' ' LEU . 3.0 pt-20 -64.73 -14.96 60.72 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.535 1.147 . . . . 0.0 110.29 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 0.4 OUTLIER -88.98 -8.6 53.8 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.478 1.112 . . . . 0.0 110.384 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 91.8 21.28 34.24 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.482 1.114 . . . . 0.0 111.019 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -80.78 179.35 7.85 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.462 0.742 . . . . 0.0 110.267 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 98' ' ' LEU . . . . . 0.889 HD12 ' O ' ' A' ' 99' ' ' PRO . 2.8 pp -53.03 149.33 12.38 Favored Pre-proline 0 C--N 1.326 -0.451 0 O-C-N 124.467 1.105 . . . . 0.0 109.266 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 99' ' ' PRO . . . . . 0.889 ' O ' HD12 ' A' ' 98' ' ' LEU . 18.3 Cg_endo -75.0 -174.94 2.12 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.541 1.811 . . . . 0.0 110.99 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 100' ' ' LYS . . . . . 0.651 ' HE2' HD22 ' A' ' 89' ' ' LEU . 0.0 OUTLIER -156.52 106.85 2.35 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 109.299 179.992 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 18.1 p-10 -116.73 175.47 5.56 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.142 . . . . 0.0 109.275 -179.961 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 3.4 mtt180 62.84 127.5 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.49 1.119 . . . . 0.0 110.294 -179.962 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 168.94 -71.26 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 110.022 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 5.0 m 42.57 84.9 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.492 1.12 . . . . 0.0 110.386 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 105' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 -112.32 115.37 28.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 109.303 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 106' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -51.79 152.67 2.81 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.516 1.135 . . . . 0.0 110.314 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -142.15 125.58 16.66 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.134 . . . . 0.0 110.33 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 15.6 t . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.492 1.12 . . . . 0.0 110.0 -179.974 . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.344 0 CA-C-O 120.552 0.215 . . . . 0.0 110.973 . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 7.5 p -139.14 134.12 40.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.128 . . . . 0.0 109.304 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 2.8 m-20 59.95 113.55 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.521 1.138 . . . . 0.0 109.334 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -175.62 -63.37 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 109.295 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -70.99 -42.95 58.65 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.555 1.16 . . . . 0.0 110.99 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -63.37 -40.34 96.99 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.545 0.791 . . . . 0.0 109.318 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -67.7 -44.92 76.57 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.492 1.12 . . . . 0.0 110.001 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 4.7 mmt180 -59.33 -41.07 88.27 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 110.277 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 24.8 t -70.58 -37.03 68.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.116 . . . . 0.0 109.322 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 10' ' ' ASP . . . . . 0.509 ' O ' ' HB2' ' A' ' 14' ' ' ALA . 0.8 OUTLIER -66.28 -32.92 74.62 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.138 . . . . 0.0 109.261 -179.986 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -76.61 -38.35 54.93 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.487 1.117 . . . . 0.0 109.304 -179.963 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -61.07 -51.19 70.2 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.12 . . . . 0.0 109.321 179.935 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 10.0 p -68.31 -37.7 78.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.499 1.125 . . . . 0.0 109.309 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.847 ' HB1' HD22 ' A' ' 20' ' ' LEU . . . -56.65 -42.22 78.54 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.473 1.108 . . . . 0.0 109.298 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -70.7 -20.19 62.69 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.53 1.144 . . . . 0.0 109.267 -179.953 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -82.82 -28.62 30.07 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.529 1.143 . . . . 0.0 109.288 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 1.7 m80 -91.04 139.43 25.78 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 109.624 179.961 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 18' ' ' PRO . . . . . 0.415 ' HA ' HD12 ' A' ' 91' ' ' LEU . 18.3 Cg_endo -74.94 122.34 7.17 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.456 1.766 . . . . 0.0 110.997 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 19' ' ' GLY . . . . . 0.402 ' N ' HD11 ' A' ' 91' ' ' LEU . . . 130.23 -59.98 0.68 Allowed Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.53 1.144 . . . . 0.0 110.994 179.986 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.847 HD22 ' HB1' ' A' ' 14' ' ' ALA . 0.2 OUTLIER -66.95 -37.8 84.95 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.512 0.772 . . . . 0.0 109.308 -179.988 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 21' ' ' GLY . . . . . 0.463 ' O ' ' HB2' ' A' ' 25' ' ' ALA . . . -52.79 -34.87 45.59 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.472 1.107 . . . . 0.0 111.034 179.96 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 11.4 tm-20 -64.25 -43.8 93.79 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.505 0.768 . . . . 0.0 110.326 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -69.63 -48.18 60.88 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.501 1.125 . . . . 0.0 110.976 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -64.98 -24.47 67.52 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.439 1.087 . . . . 0.0 109.331 179.963 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 25' ' ' ALA . . . . . 0.463 ' HB2' ' O ' ' A' ' 21' ' ' GLY . . . -73.97 -48.94 26.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.521 1.138 . . . . 0.0 109.305 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 9.0 t -64.42 -29.22 70.28 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 108.299 -180.0 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -70.73 -56.85 5.45 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.465 1.103 . . . . 0.0 110.325 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 28' ' ' SER . . . . . 0.402 ' CB ' ' OE1' ' A' ' 84' ' ' GLU . 0.1 OUTLIER -61.37 -34.71 75.76 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.515 1.135 . . . . 0.0 110.047 179.971 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 1.1 t-80 -63.55 -49.08 74.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 0.0 109.58 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -56.57 -49.2 75.56 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.479 1.112 . . . . 0.0 109.292 180.0 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -61.93 -36.7 82.14 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 0.0 110.993 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 32' ' ' MET . . . . . 0.477 ' O ' HG12 ' A' ' 35' ' ' VAL . 0.0 OUTLIER -61.42 -44.0 97.89 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.498 1.124 . . . . 0.0 110.998 -179.984 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.64 -42.22 87.06 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.461 1.101 . . . . 0.0 109.279 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -58.33 -52.68 51.27 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.463 1.102 . . . . 0.0 110.986 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 35' ' ' VAL . . . . . 0.82 ' O ' HG23 ' A' ' 39' ' ' VAL . 9.4 p -63.11 -33.51 61.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.468 0.746 . . . . 0.0 109.306 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 56.6 t80 -66.75 -42.49 86.12 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.115 . . . . 0.0 110.997 -179.961 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 37' ' ' THR . . . . . 0.449 ' HA ' HG22 ' A' ' 40' ' ' THR . 2.3 m -67.5 -37.73 83.27 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.467 1.104 . . . . 0.0 110.396 179.951 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 2.2 m-85 -74.0 -36.9 64.53 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.521 1.138 . . . . 0.0 111.005 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.82 HG23 ' O ' ' A' ' 35' ' ' VAL . 53.6 t -67.65 -39.63 82.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.484 1.115 . . . . 0.0 109.324 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 40' ' ' THR . . . . . 0.449 HG22 ' HA ' ' A' ' 37' ' ' THR . 13.7 t -83.04 6.9 17.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 0.0 110.424 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -82.73 -8.86 85.4 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.485 1.116 . . . . 0.0 110.994 -179.954 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 90.9 m -127.65 36.28 4.39 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.435 0.726 . . . . 0.0 110.403 179.971 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -72.03 -21.72 79.03 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.498 1.124 . . . . 0.0 111.0 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 3.5 ttt -51.02 -45.38 61.22 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 0.762 . . . . 0.0 111.026 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -51.19 -50.96 58.01 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.534 1.146 . . . . 0.0 109.299 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 46' ' ' PHE . . . . . 0.436 ' O ' ' CE ' ' A' ' 50' ' ' MET . 30.8 m-85 -61.04 -37.36 82.31 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.547 1.154 . . . . 0.0 110.949 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -64.16 -38.17 95.57 Favored Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.47 1.107 . . . . 0.0 110.991 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -67.58 -49.01 65.23 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.488 0.758 . . . . 0.0 109.265 -179.949 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -59.63 -42.57 92.99 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.563 1.165 . . . . 0.0 110.31 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 50' ' ' MET . . . . . 0.436 ' CE ' ' O ' ' A' ' 46' ' ' PHE . 2.3 mpp? -62.04 -47.11 86.17 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.489 1.118 . . . . 0.0 111.018 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 1.5 m-85 -58.15 -43.28 87.27 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 111.012 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 8.3 mt -69.36 -34.0 60.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.454 1.097 . . . . 0.0 109.295 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 19.9 mm-40 -72.47 -24.16 61.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 1.132 . . . . 0.0 110.318 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 41.2 ttt-85 -70.04 -9.57 55.76 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.472 1.108 . . . . 0.0 110.281 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 1.7 tttt -87.35 -9.97 53.41 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.456 1.098 . . . . 0.0 109.291 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 56' ' ' PHE . . . . . . . . . . . . . 7.2 m-85 -93.07 143.7 27.21 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.466 1.104 . . . . 0.0 110.988 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 69.11 5.62 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.506 1.792 . . . . 0.0 111.005 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 58' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -97.64 155.22 37.46 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.521 1.138 . . . . 0.0 111.026 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 59' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 -38.11 1.77 Allowed 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.5 1.79 . . . . 0.0 111.014 179.955 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 3.8 mp -80.98 143.72 32.35 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.518 1.136 . . . . 0.0 109.27 -179.954 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 61' ' ' GLN . . . . . . . . . . . . . 33.0 mt-30 -87.98 143.3 27.17 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.542 1.151 . . . . 0.0 110.339 179.972 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 62' ' ' TRP . . . . . . . . . . . . . 17.4 p-90 -51.25 -27.6 9.58 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 108.014 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 26.4 t -69.77 -50.56 42.0 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.109 . . . . 0.0 109.981 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 64' ' ' LEU . . . . . 0.479 ' O ' HG23 ' A' ' 68' ' ' VAL . 0.2 OUTLIER -71.67 -29.78 64.97 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.509 1.131 . . . . 0.0 109.319 179.989 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -67.17 -45.05 78.13 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.535 1.147 . . . . 0.0 109.296 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 66' ' ' VAL . . . . . 0.583 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 0.3 OUTLIER -71.87 -31.76 42.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.117 . . . . 0.0 109.31 -179.977 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.15 -29.7 63.06 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.549 1.155 . . . . 0.0 109.287 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 68' ' ' VAL . . . . . 0.479 HG23 ' O ' ' A' ' 64' ' ' LEU . 4.3 t -77.04 -53.12 15.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.536 1.147 . . . . 0.0 109.312 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 69' ' ' VAL . . . . . 0.515 ' CG1' ' N ' ' A' ' 70' ' ' ALA . 0.5 OUTLIER -63.04 -50.02 81.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.111 . . . . 0.0 109.307 -179.983 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 70' ' ' ALA . . . . . 0.639 ' O ' HG23 ' A' ' 74' ' ' VAL . . . -67.84 -32.32 72.76 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.478 1.111 . . . . 0.0 109.286 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 71' ' ' GLY . . . . . 0.491 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -68.59 -36.89 84.27 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.495 1.122 . . . . 0.0 111.019 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -70.31 -53.32 17.27 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 0.776 . . . . 0.0 109.965 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 3.9 t -60.07 -51.5 72.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.478 1.111 . . . . 0.0 109.296 -179.951 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 74' ' ' VAL . . . . . 0.639 HG23 ' O ' ' A' ' 70' ' ' ALA . 92.0 t -62.17 -30.35 48.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 109.276 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 75' ' ' SER . . . . . 0.491 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 1.9 t -66.18 -44.83 82.87 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 109.994 179.986 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 2.5 m-85 -63.67 -51.45 65.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.471 1.107 . . . . 0.0 110.972 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 77' ' ' GLY . . . . . 0.559 ' O ' HG12 ' A' ' 81' ' ' VAL . . . -61.95 -49.45 75.36 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.485 1.115 . . . . 0.0 110.978 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 78' ' ' VAL . . . . . 0.495 ' O ' ' CB ' ' A' ' 82' ' ' GLU . 54.4 t -64.19 -26.86 41.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.535 0.785 . . . . 0.0 109.33 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 79' ' ' THR . . . . . 0.445 ' CB ' ' O ' ' A' ' 75' ' ' SER . 1.8 m -74.18 -35.72 64.0 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.128 . . . . 0.0 110.44 179.948 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -70.08 -44.37 69.2 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.467 1.104 . . . . 0.0 110.3 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 81' ' ' VAL . . . . . 0.559 HG12 ' O ' ' A' ' 77' ' ' GLY . 5.6 p -74.98 -33.31 29.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.509 1.131 . . . . 0.0 109.283 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 82' ' ' GLU . . . . . 0.495 ' CB ' ' O ' ' A' ' 78' ' ' VAL . 1.4 tm-20 -72.02 -36.8 69.8 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.106 . . . . 0.0 110.255 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 12.8 t -69.57 -53.18 20.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.456 1.097 . . . . 0.0 110.015 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 84' ' ' GLU . . . . . 0.402 ' OE1' ' CB ' ' A' ' 28' ' ' SER . 0.7 OUTLIER -58.55 -47.82 82.94 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.561 1.163 . . . . 0.0 110.292 -179.983 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 31.4 tttp -67.35 -29.66 69.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.497 1.123 . . . . 0.0 109.273 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 1.2 m -62.67 -48.17 80.47 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 108.308 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 7.6 t30 -61.99 -47.97 82.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.134 . . . . 0.0 109.297 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 42.0 t30 -58.05 -35.69 71.7 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.456 1.097 . . . . 0.0 109.322 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -66.76 -44.83 80.37 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 0.0 109.305 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 2.9 t90 -56.85 -40.64 76.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 0.0 108.005 179.964 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 91' ' ' LEU . . . . . 0.415 HD12 ' HA ' ' A' ' 18' ' ' PRO . 0.7 OUTLIER -62.21 -47.99 81.99 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.554 1.159 . . . . 0.0 109.322 -179.975 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 92' ' ' PHE . . . . . 0.415 ' N ' HD23 ' A' ' 91' ' ' LEU . 0.5 OUTLIER -57.42 -46.86 83.05 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.494 1.122 . . . . 0.0 111.021 179.988 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 6.0 tt -61.4 -35.81 78.54 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.487 1.117 . . . . 0.0 109.313 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -71.66 -17.35 62.25 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 110.276 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 95' ' ' THR . . . . . 0.414 HG22 ' O ' ' A' ' 95' ' ' THR . 18.2 m -91.81 1.68 57.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.141 . . . . 0.0 110.369 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 90.31 16.6 55.24 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.479 1.112 . . . . 0.0 110.975 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -99.99 105.17 16.82 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.513 0.772 . . . . 0.0 110.331 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -57.23 149.38 47.7 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 0.0 109.283 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 99' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 -177.23 3.33 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.487 1.783 . . . . 0.0 111.018 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -163.12 77.83 0.44 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.476 1.11 . . . . 0.0 109.25 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -144.04 172.38 12.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.521 1.138 . . . . 0.0 109.27 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -146.9 169.56 18.88 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.441 1.088 . . . . 0.0 110.285 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 1.2 t 65.25 122.11 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.143 . . . . 0.0 110.0 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 104' ' ' THR . . . . . 0.415 HG22 ' O ' ' A' ' 104' ' ' THR . 1.0 OUTLIER -109.74 100.47 9.48 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.486 1.116 . . . . 0.0 110.339 -179.964 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 105' ' ' ASP . . . . . . . . . . . . . 2.9 m-20 -115.82 124.26 50.25 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.56 1.162 . . . . 0.0 109.292 179.958 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 106' ' ' GLN . . . . . . . . . . . . . 23.3 mt-30 -122.38 140.37 52.76 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.545 1.153 . . . . 0.0 110.317 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -169.41 85.29 0.14 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 110.345 179.96 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.526 1.141 . . . . 0.0 110.027 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 3.6 ttt . . . . . 0 N--CA 1.453 -0.311 0 CA-C-O 120.492 0.187 . . . . 0.0 111.008 . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 9.0 p -83.55 125.54 40.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.532 1.145 . . . . 0.0 109.313 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 2.7 m-80 -62.9 -66.05 0.6 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.535 1.147 . . . . 0.0 109.298 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 13.1 mt -135.68 -64.4 0.63 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.127 . . . . 0.0 109.301 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 5' ' ' GLY . . . . . 0.552 ' O ' HG23 ' A' ' 9' ' ' VAL . . . 116.66 -58.64 0.47 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.495 1.122 . . . . 0.0 110.968 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -62.17 -33.27 74.19 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.486 0.757 . . . . 0.0 109.313 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -69.49 -51.72 33.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.536 1.147 . . . . 0.0 109.979 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -58.04 -43.36 86.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.13 . . . . 0.0 110.28 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.552 HG23 ' O ' ' A' ' 5' ' ' GLY . 73.4 t -62.43 -44.59 99.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.118 . . . . 0.0 109.288 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -62.0 -38.42 88.55 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.128 . . . . 0.0 109.337 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 2.3 t70 -61.92 -52.46 63.97 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.498 1.124 . . . . 0.0 109.28 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 12' ' ' ALA . . . . . 0.428 ' O ' ' HB3' ' A' ' 15' ' ' ALA . . . -51.15 -51.57 52.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 109.321 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 72.0 t -56.89 -47.58 82.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.124 . . . . 0.0 109.32 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.407 ' O ' ' N ' ' A' ' 18' ' ' PRO . . . -55.61 -35.55 65.97 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 109.303 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 15' ' ' ALA . . . . . 0.428 ' HB3' ' O ' ' A' ' 12' ' ' ALA . . . -66.69 -30.75 71.07 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.126 . . . . 0.0 109.284 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 1.2 tttp -86.05 -36.88 19.42 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.44 1.088 . . . . 0.0 109.288 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -132.84 70.19 78.97 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 109.601 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 18' ' ' PRO . . . . . 0.407 ' N ' ' O ' ' A' ' 14' ' ' ALA . 18.4 Cg_endo -74.99 -27.91 9.63 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.464 1.771 . . . . 0.0 110.973 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 117.28 -67.74 0.31 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.48 1.113 . . . . 0.0 111.002 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 1.5 mp -74.38 -49.1 24.04 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 0.753 . . . . 0.0 109.314 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -57.95 -40.52 93.37 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.497 1.123 . . . . 0.0 111.003 179.945 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 8.9 tm-20 -63.38 -46.43 86.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 0.758 . . . . 0.0 110.296 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 9.3 t80 -63.76 -43.04 97.6 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.486 1.116 . . . . 0.0 111.018 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 24' ' ' ALA . . . . . 0.422 ' HA ' HD22 ' A' ' 93' ' ' LEU . . . -62.02 -52.42 64.03 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 109.303 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -56.61 -45.37 81.51 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.544 1.153 . . . . 0.0 109.3 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -63.31 -28.42 70.0 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.459 1.099 . . . . 0.0 108.313 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -69.87 -58.14 4.22 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.467 1.104 . . . . 0.0 110.257 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -55.76 -41.16 73.6 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.495 1.122 . . . . 0.0 110.012 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -60.45 -48.45 81.69 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 109.609 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -55.74 -51.9 65.76 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.137 . . . . 0.0 109.359 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 21.7 t80 -56.43 -46.29 80.34 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.114 . . . . 0.0 110.993 179.962 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 32' ' ' MET . . . . . . . . . . . . . 2.0 ttp -60.26 -42.29 95.04 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.486 1.116 . . . . 0.0 111.017 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -58.26 -48.98 78.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.113 . . . . 0.0 109.304 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 34' ' ' GLY . . . . . 0.726 ' O ' HG22 ' A' ' 37' ' ' THR . . . -56.29 -50.18 63.85 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.498 1.124 . . . . 0.0 110.973 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 35' ' ' VAL . . . . . 0.462 ' O ' HG12 ' A' ' 39' ' ' VAL . 78.9 t -62.44 -32.6 55.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.503 0.766 . . . . 0.0 109.319 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 10.0 t80 -62.24 -48.14 81.27 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.497 1.123 . . . . 0.0 110.995 -179.959 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 37' ' ' THR . . . . . 0.726 HG22 ' O ' ' A' ' 34' ' ' GLY . 10.0 t -68.53 -33.39 74.04 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.109 . . . . 0.0 110.416 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 1.8 m-85 -66.3 -52.72 44.54 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 111.001 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.462 HG12 ' O ' ' A' ' 35' ' ' VAL . 12.3 p -66.18 -30.8 51.06 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 0.0 109.287 179.971 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 40' ' ' THR . . . . . 0.409 ' O ' HG22 ' A' ' 40' ' ' THR . 80.8 m -82.32 6.98 15.21 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 110.433 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -85.65 11.55 61.46 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.477 1.111 . . . . 0.0 111.0 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 42' ' ' THR . . . . . 0.48 HG22 ' O ' ' A' ' 42' ' ' THR . 76.0 m -130.04 39.65 3.65 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.462 0.743 . . . . 0.0 110.384 -179.988 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 43' ' ' GLY . . . . . 0.428 ' O ' ' N ' ' A' ' 46' ' ' PHE . . . -72.1 -34.9 61.23 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.537 1.148 . . . . 0.0 111.029 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 2.4 mtt -37.66 -46.65 0.89 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.456 0.739 . . . . 0.0 110.925 -179.954 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -55.7 -51.13 68.37 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.499 1.125 . . . . 0.0 109.288 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 46' ' ' PHE . . . . . 0.428 ' N ' ' O ' ' A' ' 43' ' ' GLY . 21.1 m-85 -61.78 -37.94 86.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.452 1.095 . . . . 0.0 111.007 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -59.0 -46.69 93.34 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.483 1.115 . . . . 0.0 110.99 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -63.36 -49.16 74.98 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 0.754 . . . . 0.0 109.296 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 2.8 mt-30 -55.34 -43.95 75.45 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.493 1.121 . . . . 0.0 110.259 -179.957 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 15.5 mtt -61.33 -47.46 85.82 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 110.96 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 1.2 t80 -56.28 -41.17 75.42 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.511 1.132 . . . . 0.0 110.963 -179.964 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 59.5 mt -74.16 -33.95 36.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.43 1.081 . . . . 0.0 109.303 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -74.85 -15.68 60.71 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.544 1.153 . . . . 0.0 110.274 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -73.61 -2.51 23.27 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.548 1.155 . . . . 0.0 110.282 -179.946 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 14.7 pttt -82.87 -1.38 51.89 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.505 1.128 . . . . 0.0 109.302 -179.963 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 56' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -90.55 145.52 32.49 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 110.976 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 0.47 8.87 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.479 1.778 . . . . 0.0 111.01 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 58' ' ' TYR . . . . . . . . . . . . . 2.8 m-85 -93.87 155.18 40.58 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.461 1.101 . . . . 0.0 110.973 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 59' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 -53.8 0.09 OUTLIER 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.501 1.79 . . . . 0.0 110.981 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 1.5 mp -81.82 142.86 32.18 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.514 1.134 . . . . 0.0 109.315 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 61' ' ' GLN . . . . . 0.491 ' O ' ' CB ' ' A' ' 65' ' ' LEU . 0.8 OUTLIER -89.36 156.79 18.48 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 110.272 -179.964 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 62' ' ' TRP . . . . . . . . . . . . . 24.1 t90 -69.9 -41.02 75.26 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.485 1.116 . . . . 0.0 108.002 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 63' ' ' SER . . . . . 0.468 ' O ' HG12 ' A' ' 66' ' ' VAL . 20.3 t -67.5 -43.53 80.67 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.504 1.127 . . . . 0.0 109.987 -179.988 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 64' ' ' LEU . . . . . 0.815 ' O ' HG23 ' A' ' 68' ' ' VAL . 0.1 OUTLIER -74.08 -31.85 63.0 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.44 1.088 . . . . 0.0 109.274 -179.974 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 65' ' ' LEU . . . . . 0.491 ' CB ' ' O ' ' A' ' 61' ' ' GLN . 2.3 tt -67.76 -44.5 77.33 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.491 1.119 . . . . 0.0 109.338 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 66' ' ' VAL . . . . . 0.569 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 6.0 p -72.18 -31.84 40.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.461 1.101 . . . . 0.0 109.286 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.58 -29.46 62.42 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.518 1.136 . . . . 0.0 109.333 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 68' ' ' VAL . . . . . 0.815 HG23 ' O ' ' A' ' 64' ' ' LEU . 41.7 t -78.12 -50.79 18.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 109.306 179.942 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 69' ' ' VAL . . . . . 0.413 HG23 ' O ' ' A' ' 65' ' ' LEU . 92.9 t -64.9 -50.62 74.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 0.0 109.259 -179.957 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 70' ' ' ALA . . . . . 0.569 ' HB3' ' O ' ' A' ' 66' ' ' VAL . . . -67.69 -36.11 80.05 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.522 1.139 . . . . 0.0 109.279 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 71' ' ' GLY . . . . . 0.501 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -67.26 -34.08 84.57 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.464 1.103 . . . . 0.0 110.971 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -70.68 -53.14 16.87 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.465 0.744 . . . . 0.0 109.979 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 71.7 t -60.6 -52.13 65.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.47 1.106 . . . . 0.0 109.332 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 74' ' ' VAL . . . . . . . . . . . . . 44.6 t -61.0 -33.01 54.06 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.477 1.111 . . . . 0.0 109.313 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 75' ' ' SER . . . . . 0.501 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 1.8 m -62.07 -49.49 75.73 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.12 . . . . 0.0 110.007 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 76' ' ' TYR . . . . . 0.49 ' O ' HG22 ' A' ' 79' ' ' THR . 3.5 m-85 -59.96 -51.44 69.66 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.488 1.117 . . . . 0.0 110.974 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -61.4 -34.5 88.53 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.517 1.136 . . . . 0.0 111.0 -179.947 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 78' ' ' VAL . . . . . 0.509 ' O ' ' CB ' ' A' ' 82' ' ' GLU . 4.9 t -74.22 -27.93 22.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.524 0.779 . . . . 0.0 109.259 -179.972 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 79' ' ' THR . . . . . 0.49 HG22 ' O ' ' A' ' 76' ' ' TYR . 0.5 OUTLIER -74.01 -36.66 64.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 110.402 -179.999 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 2.1 mtt-85 -73.31 -44.55 58.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 110.311 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 61.8 t -70.8 -44.45 76.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 109.314 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 82' ' ' GLU . . . . . 0.509 ' CB ' ' O ' ' A' ' 78' ' ' VAL . 1.8 tt0 -68.53 -28.77 67.28 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.493 1.121 . . . . 0.0 110.298 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 83' ' ' SER . . . . . 0.474 ' CB ' ' O ' ' A' ' 79' ' ' THR . 3.4 m -69.41 -52.01 30.99 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.099 . . . . 0.0 109.999 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -59.65 -44.52 93.51 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.481 1.113 . . . . 0.0 110.296 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 9.2 ttmt -69.27 -32.77 72.17 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.497 1.123 . . . . 0.0 109.332 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 86' ' ' CYS . . . . . 0.401 ' SG ' ' O ' ' A' ' 82' ' ' GLU . 2.2 m -68.38 -37.75 80.71 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.465 1.103 . . . . 0.0 108.315 179.959 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 60.6 m-20 -65.28 -48.9 71.57 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.507 1.129 . . . . 0.0 109.346 179.927 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -59.48 -44.51 93.04 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 0.0 109.315 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -61.99 -44.23 97.17 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.509 1.131 . . . . 0.0 109.295 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 1.1 t90 -57.11 -39.58 75.36 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.525 1.141 . . . . 0.0 107.985 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -61.82 -47.54 84.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 109.304 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 9.7 m-85 -59.15 -51.27 70.73 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 110.975 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 93' ' ' LEU . . . . . 0.422 HD22 ' HA ' ' A' ' 24' ' ' ALA . 0.5 OUTLIER -56.94 -43.32 81.39 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.132 . . . . 0.0 109.297 179.995 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -55.55 -33.9 64.24 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.473 1.108 . . . . 0.0 110.268 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 27.1 m -89.51 -17.53 28.43 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.524 1.14 . . . . 0.0 110.38 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 98.58 19.53 22.39 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.472 1.107 . . . . 0.0 110.965 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -89.94 72.44 7.47 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.544 0.79 . . . . 0.0 110.275 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 98' ' ' LEU . . . . . 0.466 HD12 ' HB2' ' A' ' 100' ' ' LYS . 1.2 pp -59.63 149.32 71.66 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.537 1.148 . . . . 0.0 109.282 -180.0 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 99' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 -59.85 0.04 OUTLIER 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.526 1.803 . . . . 0.0 110.965 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 100' ' ' LYS . . . . . 0.466 ' HB2' HD12 ' A' ' 98' ' ' LEU . 3.8 ttmm 67.63 78.36 0.24 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.442 1.089 . . . . 0.0 109.304 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -129.05 152.33 48.77 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.126 . . . . 0.0 109.347 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER 60.14 100.03 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.533 1.146 . . . . 0.0 110.278 179.964 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -69.25 -59.5 2.97 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.464 1.103 . . . . 0.0 110.013 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 9.1 t -171.98 155.98 3.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.55 1.156 . . . . 0.0 110.403 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 105' ' ' ASP . . . . . . . . . . . . . 9.4 t70 -153.25 151.29 29.88 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.511 1.132 . . . . 0.0 109.298 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 106' ' ' GLN . . . . . . . . . . . . . 2.4 mt-30 -136.96 167.7 21.0 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.496 1.122 . . . . 0.0 110.283 -179.963 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -114.41 153.87 29.12 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 110.288 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 36.8 p . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.123 . . . . 0.0 110.035 179.969 . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.306 0 CA-C-O 120.463 0.173 . . . . 0.0 110.992 . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 2' ' ' VAL . . . . . 0.6 HG21 ' HB2' ' A' ' 7' ' ' SER . 72.1 t -104.95 132.92 50.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 0.0 109.262 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -137.31 -54.6 0.69 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 0.0 109.321 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 1.2 tt -66.18 -63.34 1.1 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.487 1.117 . . . . 0.0 109.295 179.962 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 142.64 58.93 0.03 OUTLIER Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.473 1.108 . . . . 0.0 110.963 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -90.04 -40.93 12.0 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 0.758 . . . . 0.0 109.291 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 7' ' ' SER . . . . . 0.6 ' HB2' HG21 ' A' ' 2' ' ' VAL . 0.1 OUTLIER -63.52 -38.87 92.78 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.541 1.15 . . . . 0.0 110.006 -179.991 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -63.92 -45.88 87.3 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.544 1.153 . . . . 0.0 110.278 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 55.4 t -64.68 -41.05 91.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 0.0 109.318 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 3.9 t0 -63.83 -32.92 74.59 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.546 1.153 . . . . 0.0 109.3 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 11' ' ' ASP . . . . . 0.4 ' OD1' ' O ' ' A' ' 7' ' ' SER . 0.7 OUTLIER -73.79 -40.38 63.47 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 109.339 179.941 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -58.83 -48.62 80.7 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.516 1.135 . . . . 0.0 109.321 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 12.0 p -67.03 -37.51 79.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.139 . . . . 0.0 109.313 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -55.95 -41.98 75.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 109.301 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -65.22 -26.96 68.35 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.479 1.112 . . . . 0.0 109.299 -179.954 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -82.64 -33.05 27.96 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 0.0 109.332 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 51.5 t60 -93.94 111.87 54.77 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 109.602 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.03 92.24 0.99 Allowed 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.483 1.78 . . . . 0.0 110.998 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -147.12 -66.0 0.01 OUTLIER Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.469 1.106 . . . . 0.0 111.009 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -84.38 -55.72 4.01 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.501 0.765 . . . . 0.0 109.31 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -60.25 -35.2 87.47 Favored Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.527 1.142 . . . . 0.0 111.036 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 25.0 tt0 -64.83 -39.98 94.44 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.477 0.751 . . . . 0.0 110.328 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 1.4 t80 -70.99 -46.67 61.89 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.115 . . . . 0.0 110.998 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -60.76 -43.16 98.36 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.466 1.104 . . . . 0.0 109.283 179.983 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -65.07 -41.71 94.84 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.518 1.136 . . . . 0.0 109.261 -179.972 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 19.7 t -64.32 -28.9 70.02 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.515 1.135 . . . . 0.0 108.307 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -71.66 -52.27 18.77 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.496 1.123 . . . . 0.0 110.299 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 20.9 t -61.44 -35.0 76.37 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.142 . . . . 0.0 109.984 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -67.74 -45.98 73.43 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 0.0 109.624 179.966 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -57.04 -44.15 82.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.274 179.969 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 1.4 t80 -64.1 -48.07 77.59 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.464 1.102 . . . . 0.0 110.967 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 32' ' ' MET . . . . . 0.486 ' O ' ' CB ' ' A' ' 36' ' ' PHE . 0.0 OUTLIER -64.1 -25.45 68.1 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.482 1.114 . . . . 0.0 111.028 179.974 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -73.73 -49.04 27.53 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.563 1.164 . . . . 0.0 109.301 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 34' ' ' GLY . . . . . 0.44 ' O ' HG22 ' A' ' 37' ' ' THR . . . -64.68 -43.01 96.97 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.487 1.117 . . . . 0.0 111.038 179.972 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 55.5 t -69.76 -33.76 57.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.499 0.764 . . . . 0.0 109.268 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 36' ' ' PHE . . . . . 0.486 ' CB ' ' O ' ' A' ' 32' ' ' MET . 2.5 t80 -65.06 -48.07 75.08 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.547 1.155 . . . . 0.0 110.984 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 37' ' ' THR . . . . . 0.44 HG22 ' O ' ' A' ' 34' ' ' GLY . 3.1 t -68.83 -34.22 75.13 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.113 . . . . 0.0 110.379 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 1.6 m-85 -63.9 -47.03 82.2 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.465 1.103 . . . . 0.0 111.029 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.464 ' O ' HG22 ' A' ' 42' ' ' THR . 88.7 t -72.35 -30.48 35.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.528 1.142 . . . . 0.0 109.239 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 1.8 m -57.25 -16.92 9.51 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 110.398 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -81.41 7.11 62.03 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.503 1.127 . . . . 0.0 111.003 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 42' ' ' THR . . . . . 0.64 ' O ' HG23 ' A' ' 42' ' ' THR . 12.1 t -89.4 48.32 1.59 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.509 0.77 . . . . 0.0 110.375 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 43' ' ' GLY . . . . . 0.439 ' O ' ' N ' ' A' ' 46' ' ' PHE . . . -72.05 -38.76 59.51 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.438 1.086 . . . . 0.0 110.983 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -38.7 -40.3 0.59 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.462 0.742 . . . . 0.0 111.024 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -57.66 -50.93 71.56 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 0.0 109.343 179.946 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 46' ' ' PHE . . . . . 0.439 ' N ' ' O ' ' A' ' 43' ' ' GLY . 24.5 m-85 -60.63 -36.75 79.41 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.112 . . . . 0.0 111.019 179.97 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -58.97 -54.08 41.07 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.487 1.117 . . . . 0.0 110.998 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 13.3 tp -58.59 -49.06 78.85 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.47 0.747 . . . . 0.0 109.281 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 49' ' ' GLN . . . . . 0.484 ' HB3' HD13 ' A' ' 64' ' ' LEU . 0.2 OUTLIER -57.62 -30.81 65.65 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 110.282 -179.976 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -72.83 -40.21 65.96 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.484 1.115 . . . . 0.0 110.991 -179.965 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 15.2 t80 -68.51 -40.63 80.76 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 110.968 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 52' ' ' ILE . . . . . 0.465 ' CD1' ' HA ' ' A' ' 49' ' ' GLN . 5.1 pt -73.27 -48.24 43.44 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.523 1.14 . . . . 0.0 109.313 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 53' ' ' GLN . . . . . 0.527 ' NE2' ' O ' ' A' ' 59' ' ' PRO . 0.0 OUTLIER -70.07 -16.94 63.21 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.495 1.122 . . . . 0.0 110.324 -179.983 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -62.14 -12.92 22.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.496 1.123 . . . . 0.0 110.299 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 18.1 tttm -87.22 -12.2 47.49 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 109.274 -179.95 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 56' ' ' PHE . . . . . . . . . . . . . 4.4 m-85 -96.94 144.14 27.33 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.438 1.086 . . . . 0.0 110.989 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 -3.24 13.62 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.47 1.774 . . . . 0.0 111.033 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 58' ' ' TYR . . . . . . . . . . . . . 6.3 m-85 -93.26 154.29 41.5 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 110.954 -179.936 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 59' ' ' PRO . . . . . 0.527 ' O ' ' NE2' ' A' ' 53' ' ' GLN . 18.4 Cg_endo -74.95 -36.14 2.78 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.546 1.814 . . . . 0.0 111.026 179.943 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 7.0 mp -109.91 142.6 41.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 0.0 109.335 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 61' ' ' GLN . . . . . 0.468 ' HG3' ' CB ' ' A' ' 53' ' ' GLN . 0.5 OUTLIER -88.36 150.98 22.91 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.523 1.139 . . . . 0.0 110.295 -179.947 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 62' ' ' TRP . . . . . . . . . . . . . 0.4 OUTLIER -55.5 -40.95 72.41 Favored 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 108.001 -1.111 . . . . 0.0 108.001 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -64.31 -50.67 66.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 0.0 109.972 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 64' ' ' LEU . . . . . 0.484 HD13 ' HB3' ' A' ' 49' ' ' GLN . 0.5 OUTLIER -62.48 -38.72 90.95 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.453 1.096 . . . . 0.0 109.324 179.99 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 1.9 tt -64.07 -36.12 82.96 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 109.324 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 66' ' ' VAL . . . . . 0.418 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 3.8 t -72.42 -36.29 54.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.437 1.085 . . . . 0.0 109.289 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -72.25 -29.69 64.17 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.491 1.12 . . . . 0.0 109.311 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 13.1 t -76.69 -52.38 17.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 109.322 179.972 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 28.2 t -61.59 -50.24 81.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 109.326 179.959 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 70' ' ' ALA . . . . . 0.502 ' O ' HG12 ' A' ' 74' ' ' VAL . . . -67.55 -32.65 73.57 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.494 1.121 . . . . 0.0 109.286 179.962 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 71' ' ' GLY . . . . . 0.502 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -68.07 -35.24 83.35 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.546 1.154 . . . . 0.0 111.027 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -72.0 -53.07 14.12 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.438 0.728 . . . . 0.0 109.988 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 78.9 t -59.66 -52.1 64.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.574 1.171 . . . . 0.0 109.269 -179.978 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 74' ' ' VAL . . . . . 0.742 ' O ' HG13 ' A' ' 78' ' ' VAL . 3.2 p -61.22 -33.77 57.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.481 1.113 . . . . 0.0 109.291 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 75' ' ' SER . . . . . 0.502 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 3.3 t -64.67 -39.89 94.46 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.549 1.155 . . . . 0.0 110.015 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 1.2 t80 -66.74 -48.66 68.44 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.487 1.117 . . . . 0.0 110.963 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -62.65 -47.28 90.37 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.543 1.152 . . . . 0.0 110.986 -179.948 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 78' ' ' VAL . . . . . 0.742 HG13 ' O ' ' A' ' 74' ' ' VAL . 11.5 m -69.09 -24.75 28.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.479 0.752 . . . . 0.0 109.294 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 79' ' ' THR . . . . . 0.492 ' CB ' ' O ' ' A' ' 75' ' ' SER . 1.3 m -73.98 -36.17 64.52 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 110.453 179.943 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -73.75 -44.13 57.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 0.0 110.302 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 53.9 t -71.12 -44.02 74.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.131 . . . . 0.0 109.333 179.963 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 82' ' ' GLU . . . . . 0.502 ' CB ' ' O ' ' A' ' 78' ' ' VAL . 64.0 tt0 -66.57 -32.97 74.65 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 0.0 110.275 -179.982 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 28.3 t -69.04 -47.06 66.31 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.486 1.116 . . . . 0.0 109.972 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -58.86 -49.78 76.45 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.466 1.104 . . . . 0.0 110.306 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 21.2 tttt -66.41 -38.08 86.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.109 . . . . 0.0 109.279 -179.947 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 1.6 m -59.82 -42.94 94.6 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.502 1.126 . . . . 0.0 108.288 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 87' ' ' ASN . . . . . 0.443 ' HA ' ' CE3' ' A' ' 90' ' ' TRP . 1.1 t30 -63.37 -48.32 78.39 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 109.291 -179.954 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 47.3 t30 -57.87 -38.68 76.17 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.501 1.126 . . . . 0.0 109.284 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 1.1 tp -64.74 -40.94 96.16 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 0.0 109.254 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 90' ' ' TRP . . . . . 0.443 ' CE3' ' HA ' ' A' ' 87' ' ' ASN . 28.9 m0 -60.13 -42.17 94.26 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.562 1.164 . . . . 0.0 108.0 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 6.6 tt -64.42 -41.81 96.41 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.489 1.118 . . . . 0.0 109.309 179.969 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 92' ' ' PHE . . . . . 0.57 ' O ' HG22 ' A' ' 95' ' ' THR . 2.6 m-85 -61.14 -47.29 86.89 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.538 1.149 . . . . 0.0 111.028 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -70.59 -26.24 63.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.529 1.143 . . . . 0.0 109.347 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -67.52 -29.61 69.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.116 . . . . 0.0 110.305 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 95' ' ' THR . . . . . 0.57 HG22 ' O ' ' A' ' 92' ' ' PHE . 12.0 t -96.47 0.51 50.44 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.508 1.13 . . . . 0.0 110.381 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 85.84 12.42 71.68 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.539 1.149 . . . . 0.0 111.039 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 97' ' ' GLN . . . . . 0.456 ' HB2' ' CG2' ' A' ' 95' ' ' THR . 5.2 tp60 -72.5 136.08 45.83 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.542 0.789 . . . . 0.0 110.3 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -60.85 149.35 80.81 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 109.266 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 99' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 -177.18 3.29 Favored 'Trans proline' 0 C--N 1.361 1.197 0 O-C-N 124.484 1.781 . . . . 0.0 111.01 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -163.05 114.97 1.52 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 109.329 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -173.94 143.94 0.99 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.488 1.118 . . . . 0.0 109.282 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 2.1 tmm_? -169.82 135.9 1.5 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.481 1.113 . . . . 0.0 110.303 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 1.5 t -174.12 151.71 1.74 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.494 1.121 . . . . 0.0 110.011 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 21.7 p -150.3 150.76 31.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.546 1.154 . . . . 0.0 110.365 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 105' ' ' ASP . . . . . . . . . . . . . 3.6 m-20 -154.01 -56.09 0.11 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.531 1.144 . . . . 0.0 109.3 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 106' ' ' GLN . . . . . . . . . . . . . 1.2 pt20 -50.77 167.55 0.07 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.541 1.15 . . . . 0.0 110.293 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 37.9 ttt180 -109.52 -58.1 2.09 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.479 1.112 . . . . 0.0 110.299 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 28.2 t . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.488 1.117 . . . . 0.0 110.052 -179.959 . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.294 0 CA-C-O 120.516 0.198 . . . . 0.0 110.981 . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 2' ' ' VAL . . . . . 0.428 ' CG1' ' HB2' ' A' ' 8' ' ' ARG . 69.0 t -112.78 144.55 20.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.3 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 52.7 m-20 -91.18 -54.31 3.99 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 109.267 -179.982 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -157.57 81.14 0.89 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.557 1.161 . . . . 0.0 109.305 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 5' ' ' GLY . . . . . 0.431 ' O ' HG23 ' A' ' 9' ' ' VAL . . . -118.19 176.66 16.22 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.565 1.166 . . . . 0.0 111.002 -179.952 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.3 mp -63.85 -42.63 97.54 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.497 0.763 . . . . 0.0 109.29 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 85.5 p -67.44 -37.92 83.73 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.516 1.135 . . . . 0.0 109.962 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.428 ' HB2' ' CG1' ' A' ' 2' ' ' VAL . 0.0 OUTLIER -67.89 -45.98 72.91 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.534 1.146 . . . . 0.0 110.319 -179.996 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.431 HG23 ' O ' ' A' ' 5' ' ' GLY . 53.7 t -65.64 -38.28 81.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.532 1.145 . . . . 0.0 109.285 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 10' ' ' ASP . . . . . 0.456 ' O ' HG12 ' A' ' 13' ' ' VAL . 6.5 m-20 -64.08 -39.91 95.09 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.45 1.094 . . . . 0.0 109.294 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 71.8 m-20 -69.91 -39.71 76.03 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 109.259 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -57.3 -47.23 82.03 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.552 1.157 . . . . 0.0 109.325 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.456 HG12 ' O ' ' A' ' 10' ' ' ASP . 10.6 p -70.09 -32.61 51.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.114 . . . . 0.0 109.336 179.95 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -57.32 -43.8 83.65 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.11 . . . . 0.0 109.33 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -70.25 -20.96 63.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.116 . . . . 0.0 109.327 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -86.12 -15.24 41.76 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 0.0 109.308 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 1.6 t60 -118.44 97.33 50.69 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 0.0 109.644 179.933 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 170.52 20.24 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.498 1.789 . . . . 0.0 110.983 -179.961 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -144.92 99.68 0.22 Allowed Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.519 1.137 . . . . 0.0 111.024 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -55.01 -48.39 73.43 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.529 0.782 . . . . 0.0 109.307 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -61.8 -54.02 38.66 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.495 1.122 . . . . 0.0 111.024 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -59.01 -41.46 87.74 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.488 0.758 . . . . 0.0 110.29 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 11.2 t80 -62.47 -39.84 94.72 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.524 1.14 . . . . 0.0 111.002 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -61.62 -52.98 62.14 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.45 1.093 . . . . 0.0 109.295 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -55.29 -47.5 75.46 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.463 1.102 . . . . 0.0 109.306 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 1.8 m -61.85 -28.71 69.68 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.512 1.132 . . . . 0.0 108.264 -179.968 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -70.51 -45.33 65.82 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.473 1.108 . . . . 0.0 110.307 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -60.51 -44.86 95.55 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.483 1.114 . . . . 0.0 110.03 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 5.2 t60 -61.61 -48.9 78.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.477 1.11 . . . . 0.0 109.593 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -59.38 -39.98 85.07 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.461 1.101 . . . . 0.0 109.295 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 17.7 t80 -64.61 -34.83 79.19 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.467 1.105 . . . . 0.0 111.009 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 32' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -68.72 -44.5 73.73 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.467 1.105 . . . . 0.0 110.976 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 2.7 tttp -68.62 -40.9 80.16 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 0.0 109.32 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -63.97 -52.92 40.86 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.465 1.103 . . . . 0.0 110.975 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 35' ' ' VAL . . . . . 0.484 ' O ' HG23 ' A' ' 39' ' ' VAL . 0.5 OUTLIER -59.72 -36.4 65.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.507 0.769 . . . . 0.0 109.322 179.966 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 50.6 t80 -61.44 -48.15 82.46 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.525 1.141 . . . . 0.0 110.963 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 3.3 m -63.02 -37.02 85.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 110.399 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -66.72 -49.22 66.74 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.453 1.096 . . . . 0.0 110.977 -179.944 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.484 HG23 ' O ' ' A' ' 35' ' ' VAL . 85.2 t -63.52 -29.86 48.35 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.556 1.16 . . . . 0.0 109.315 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 40' ' ' THR . . . . . 0.439 HG22 ' O ' ' A' ' 40' ' ' THR . 42.5 m -81.31 7.13 12.25 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 110.373 -179.946 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -81.1 7.75 59.29 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.528 1.143 . . . . 0.0 110.985 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 33.5 m 64.42 64.57 0.69 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 0.753 . . . . 0.0 110.457 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 43' ' ' GLY . . . . . 0.451 ' O ' ' N ' ' A' ' 46' ' ' PHE . . . -72.15 -19.58 78.63 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.553 1.158 . . . . 0.0 111.02 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 1.2 ttt -37.12 -45.3 0.6 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.532 0.784 . . . . 0.0 111.016 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -54.1 -51.32 64.54 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.566 1.167 . . . . 0.0 109.321 180.0 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 46' ' ' PHE . . . . . 0.451 ' N ' ' O ' ' A' ' 43' ' ' GLY . 1.7 m-85 -59.78 -35.27 74.31 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.449 1.093 . . . . 0.0 111.011 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -70.24 -38.17 71.69 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.488 1.118 . . . . 0.0 110.977 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -62.86 -49.52 74.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 0.749 . . . . 0.0 109.284 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 3.9 pt20 -65.87 -35.8 81.67 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.516 1.135 . . . . 0.0 110.316 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 50' ' ' MET . . . . . 0.406 ' SD ' HD12 ' A' ' 64' ' ' LEU . 22.5 ttp -65.3 -45.67 83.47 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 1.106 . . . . 0.0 111.019 179.949 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 2.2 t80 -63.11 -44.71 94.88 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.478 1.111 . . . . 0.0 110.971 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 32.9 mt -66.89 -37.44 79.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.548 1.155 . . . . 0.0 109.307 -179.982 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 53' ' ' GLN . . . . . 0.414 ' HB3' ' NE2' ' A' ' 61' ' ' GLN . 31.3 mt-30 -77.8 -15.93 58.72 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.521 1.138 . . . . 0.0 110.305 179.963 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -73.27 -2.11 20.6 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.544 1.152 . . . . 0.0 110.304 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -82.7 5.78 20.13 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.137 . . . . 0.0 109.355 179.962 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 56' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -80.36 145.71 60.32 Favored Pre-proline 0 C--N 1.326 -0.451 0 O-C-N 124.464 1.102 . . . . 0.0 111.005 -179.977 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 0.53 8.79 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.517 1.798 . . . . 0.0 111.017 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 58' ' ' TYR . . . . . . . . . . . . . 48.1 m-85 -89.72 162.18 36.78 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.486 1.116 . . . . 0.0 111.021 179.966 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 59' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.05 -55.15 0.08 OUTLIER 'Trans proline' 0 C--N 1.359 1.12 0 O-C-N 124.525 1.802 . . . . 0.0 110.945 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 3.5 mp -105.94 144.08 33.17 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.456 1.098 . . . . 0.0 109.282 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 61' ' ' GLN . . . . . 0.5 ' O ' ' CB ' ' A' ' 65' ' ' LEU . 1.4 mm100 -87.8 162.53 16.94 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.542 1.151 . . . . 0.0 110.282 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 62' ' ' TRP . . . . . . . . . . . . . 10.2 t-105 -70.27 -41.15 73.82 Favored 'General case' 0 C--N 1.325 -0.47 0 N-CA-C 107.97 -1.122 . . . . 0.0 107.97 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 63' ' ' SER . . . . . 0.461 ' O ' ' HB2' ' A' ' 67' ' ' ALA . 1.7 t -72.04 -39.17 69.28 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 110.007 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 64' ' ' LEU . . . . . 0.417 ' O ' HG23 ' A' ' 68' ' ' VAL . 5.7 tt -74.27 -38.91 63.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.476 1.11 . . . . 0.0 109.303 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 65' ' ' LEU . . . . . 0.5 ' CB ' ' O ' ' A' ' 61' ' ' GLN . 30.7 tp -66.97 -44.39 80.6 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.518 1.136 . . . . 0.0 109.306 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 66' ' ' VAL . . . . . 0.628 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 1.8 p -72.43 -31.76 39.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.552 1.158 . . . . 0.0 109.302 179.963 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 67' ' ' ALA . . . . . 0.461 ' HB2' ' O ' ' A' ' 63' ' ' SER . . . -72.47 -31.79 65.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.13 . . . . 0.0 109.312 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 68' ' ' VAL . . . . . 0.417 HG23 ' O ' ' A' ' 64' ' ' LEU . 8.3 t -78.38 -53.12 14.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.461 1.101 . . . . 0.0 109.316 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 69' ' ' VAL . . . . . 0.456 ' O ' HG23 ' A' ' 73' ' ' VAL . 54.7 t -60.9 -50.5 80.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.472 1.108 . . . . 0.0 109.305 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 70' ' ' ALA . . . . . 0.628 ' HB3' ' O ' ' A' ' 66' ' ' VAL . . . -70.19 -31.85 69.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.518 1.136 . . . . 0.0 109.261 -179.971 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . -65.11 -41.61 96.99 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.471 1.107 . . . . 0.0 110.977 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -70.45 -53.03 18.01 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.478 0.752 . . . . 0.0 110.015 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 73' ' ' VAL . . . . . 0.456 HG23 ' O ' ' A' ' 69' ' ' VAL . 92.2 t -55.13 -49.11 74.6 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.495 1.122 . . . . 0.0 109.322 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 74' ' ' VAL . . . . . 0.476 ' O ' HG23 ' A' ' 78' ' ' VAL . 46.8 t -65.95 -30.84 51.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.121 . . . . 0.0 109.32 179.964 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 75' ' ' SER . . . . . 0.483 ' O ' ' CB ' ' A' ' 79' ' ' THR . 0.4 OUTLIER -66.22 -45.14 81.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.128 . . . . 0.0 109.979 179.996 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 3.3 t80 -66.21 -51.24 59.63 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.122 . . . . 0.0 110.99 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -60.17 -49.17 81.53 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.483 1.115 . . . . 0.0 111.022 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 78' ' ' VAL . . . . . 0.476 HG23 ' O ' ' A' ' 74' ' ' VAL . 76.6 t -66.36 -27.87 41.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.464 0.744 . . . . 0.0 109.298 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 79' ' ' THR . . . . . 0.483 ' CB ' ' O ' ' A' ' 75' ' ' SER . 1.3 m -70.82 -36.2 72.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 0.0 110.418 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.93 -44.15 61.52 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 110.299 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 72.3 t -70.52 -36.95 68.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.47 1.106 . . . . 0.0 109.3 179.976 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 82' ' ' GLU . . . . . 0.513 ' O ' ' CB ' ' A' ' 86' ' ' CYS . 32.9 tt0 -72.49 -30.6 64.67 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.481 1.113 . . . . 0.0 110.331 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 33.4 t -72.06 -43.97 64.06 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 0.0 109.988 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -64.94 -47.4 77.83 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.477 1.11 . . . . 0.0 110.257 -179.967 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -69.92 -31.77 69.71 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 0.0 109.312 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 86' ' ' CYS . . . . . 0.513 ' CB ' ' O ' ' A' ' 82' ' ' GLU . 13.0 t -70.44 -34.01 71.97 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.538 1.149 . . . . 0.0 108.315 179.945 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 1.6 t-20 -69.21 -46.58 67.05 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.561 1.163 . . . . 0.0 109.266 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 1.3 m120 -63.16 -45.91 89.63 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.531 1.145 . . . . 0.0 109.342 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 2.1 mm? -59.91 -41.25 91.27 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.472 1.108 . . . . 0.0 109.29 179.961 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 90' ' ' TRP . . . . . 0.478 ' HA ' HD23 ' A' ' 93' ' ' LEU . 0.8 OUTLIER -61.17 -44.86 96.64 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 108.022 -179.992 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -56.98 -47.88 79.73 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 109.301 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 5.1 m-85 -57.56 -46.93 83.35 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.477 1.111 . . . . 0.0 111.03 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 93' ' ' LEU . . . . . 0.594 ' C ' HD12 ' A' ' 93' ' ' LEU . 0.2 OUTLIER -60.52 -44.31 96.17 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.486 1.116 . . . . 0.0 109.306 179.982 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 14.6 mt-10 -57.94 -24.22 56.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 110.294 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 95' ' ' THR . . . . . 0.515 HG22 ' O ' ' A' ' 95' ' ' THR . 44.6 m -92.31 17.51 9.68 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.548 1.155 . . . . 0.0 110.393 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 66.37 19.16 68.31 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.473 1.108 . . . . 0.0 111.015 -179.975 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 2.5 tp60 -79.44 124.48 28.49 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.482 0.754 . . . . 0.0 110.287 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -62.86 149.34 90.07 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.431 1.082 . . . . 0.0 109.302 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 99' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.04 -175.07 2.18 Favored 'Trans proline' 0 C--N 1.361 1.201 0 O-C-N 124.488 1.783 . . . . 0.0 111.011 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -61.53 -60.88 3.02 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 0.0 109.302 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -126.93 151.58 48.28 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.126 . . . . 0.0 109.329 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -116.11 140.18 49.55 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.511 1.132 . . . . 0.0 110.35 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 176.63 139.16 0.06 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.467 1.104 . . . . 0.0 109.992 -179.949 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 10.0 t -151.45 155.33 38.36 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.47 1.107 . . . . 0.0 110.388 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 105' ' ' ASP . . . . . . . . . . . . . 24.2 p30 -136.76 168.15 20.09 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 1.123 . . . . 0.0 109.287 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 106' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -166.01 139.05 4.14 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.563 1.164 . . . . 0.0 110.316 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 1.3 ttm180 -149.86 143.42 25.3 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.116 . . . . 0.0 110.295 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.531 1.145 . . . . 0.0 109.993 -179.956 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.297 0 CA-C-O 120.535 0.207 . . . . 0.0 110.98 . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 73.0 t -134.01 143.99 36.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.469 1.106 . . . . 0.0 109.356 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -160.97 108.44 1.51 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.556 1.16 . . . . 0.0 109.279 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -176.13 110.93 0.1 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.496 1.123 . . . . 0.0 109.337 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -148.22 135.36 5.48 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.564 1.165 . . . . 0.0 110.995 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 2.8 pp -82.55 -33.54 28.13 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 0.763 . . . . 0.0 109.333 179.957 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 15.0 t -69.93 -37.43 75.9 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.518 1.137 . . . . 0.0 109.98 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -64.79 -45.52 85.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 1.142 . . . . 0.0 110.342 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.547 ' O ' HG13 ' A' ' 13' ' ' VAL . 76.3 t -71.62 -32.66 46.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.515 1.134 . . . . 0.0 109.312 179.956 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 8.1 m-20 -67.93 -39.89 83.43 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 0.0 109.272 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 1.6 t0 -73.44 -33.25 64.83 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.497 1.123 . . . . 0.0 109.284 -179.955 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -64.94 -50.37 66.69 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.115 . . . . 0.0 109.297 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.547 HG13 ' O ' ' A' ' 9' ' ' VAL . 19.9 m -66.92 -35.89 75.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.108 . . . . 0.0 109.306 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -59.52 -42.07 91.43 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 109.337 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -65.08 -21.18 66.78 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.478 1.111 . . . . 0.0 109.299 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -91.44 -36.1 13.97 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.481 1.113 . . . . 0.0 109.272 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 4.5 t60 -132.66 69.09 79.63 Favored Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.512 1.133 . . . . 0.0 109.601 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 -53.53 0.1 OUTLIER 'Trans proline' 0 C--N 1.36 1.132 0 O-C-N 124.506 1.793 . . . . 0.0 110.978 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 124.49 -80.39 0.36 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.487 1.117 . . . . 0.0 111.02 -179.951 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 7.0 mp -84.89 -40.84 16.57 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.481 0.754 . . . . 0.0 109.28 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -54.05 -40.31 65.88 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.498 1.124 . . . . 0.0 110.995 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 2.5 tp10 -60.89 -44.38 97.18 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 0.746 . . . . 0.0 110.312 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 1.6 m-85 -60.81 -47.68 85.23 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.127 . . . . 0.0 110.973 -179.958 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 24' ' ' ALA . . . . . 0.701 ' HB1' ' CD ' ' A' ' 99' ' ' PRO . . . -55.3 -52.93 61.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.433 1.083 . . . . 0.0 109.34 179.956 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 25' ' ' ALA . . . . . 0.463 ' HB2' HD12 ' A' ' 89' ' ' LEU . . . -61.82 -31.62 71.87 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 109.267 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 27.4 t -69.05 -29.01 67.06 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 0.0 108.307 -179.962 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -73.68 -53.44 10.41 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.479 1.112 . . . . 0.0 110.313 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 46.4 p -59.79 -33.07 71.23 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.452 1.095 . . . . 0.0 109.971 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 29' ' ' HIS . . . . . 0.412 ' CD2' ' HG2' ' A' ' 82' ' ' GLU . 1.9 m80 -69.82 -48.05 60.48 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.489 1.118 . . . . 0.0 109.588 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -53.56 -47.23 70.25 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 109.262 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 8.0 t80 -61.14 -51.2 70.07 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.475 1.109 . . . . 0.0 110.993 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 32' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -58.07 -34.23 69.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.105 . . . . 0.0 110.975 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -69.61 -45.0 69.57 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.49 1.119 . . . . 0.0 109.326 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -58.22 -41.36 94.81 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.526 1.141 . . . . 0.0 111.029 179.956 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 65.7 t -66.68 -46.36 86.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.544 0.79 . . . . 0.0 109.257 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 36' ' ' PHE . . . . . 0.539 ' O ' HG22 ' A' ' 39' ' ' VAL . 3.0 t80 -52.27 -46.21 65.75 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.54 1.15 . . . . 0.0 110.993 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 5.9 m -70.87 -33.75 70.92 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 110.413 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 67.2 t80 -66.28 -39.52 89.45 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.461 1.101 . . . . 0.0 111.028 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.539 HG22 ' O ' ' A' ' 36' ' ' PHE . 33.7 m -74.16 -37.93 47.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.556 1.16 . . . . 0.0 109.308 179.958 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 40' ' ' THR . . . . . 0.456 HG22 ' N ' ' A' ' 41' ' ' GLY . 17.3 m -49.96 -97.91 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.134 . . . . 0.0 110.366 -179.957 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 41' ' ' GLY . . . . . 0.456 ' N ' HG22 ' A' ' 40' ' ' THR . . . 58.09 14.12 16.86 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.516 1.135 . . . . 0.0 111.016 -179.964 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 42' ' ' THR . . . . . 0.42 HG22 HG23 ' A' ' 40' ' ' THR . 11.9 t -98.65 23.9 8.13 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 0.781 . . . . 0.0 110.422 179.952 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -72.37 -28.01 68.68 Favored Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.467 1.104 . . . . 0.0 111.005 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -56.07 -39.82 72.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 0.764 . . . . 0.0 110.964 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -64.47 -51.13 64.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.478 1.111 . . . . 0.0 109.313 -179.96 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 46' ' ' PHE . . . . . 0.469 ' HB3' ' CG2' ' A' ' 66' ' ' VAL . 15.7 m-85 -61.15 -31.86 71.58 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.499 1.124 . . . . 0.0 111.007 179.944 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -67.7 -48.0 58.39 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.483 1.115 . . . . 0.0 111.004 -179.966 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -59.55 -49.22 78.6 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.52 0.777 . . . . 0.0 109.278 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -57.6 -43.2 84.48 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.109 . . . . 0.0 110.334 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -66.15 -38.44 88.11 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.137 . . . . 0.0 110.989 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 1.9 t80 -61.85 -41.73 98.17 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.12 . . . . 0.0 110.978 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 89.1 mt -69.08 -41.79 81.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.546 1.154 . . . . 0.0 109.354 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 48.9 tt0 -72.78 -16.77 61.62 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 0.0 110.316 179.939 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 54' ' ' ARG . . . . . 0.402 ' HD2' ' CE3' ' A' ' 62' ' ' TRP . 0.0 OUTLIER -68.8 -7.19 31.9 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.471 1.107 . . . . 0.0 110.318 179.995 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 8.8 tttt -82.85 -5.52 59.02 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.464 1.102 . . . . 0.0 109.316 -179.975 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 56' ' ' PHE . . . . . 0.407 ' HA ' ' HD3' ' A' ' 57' ' ' PRO . 0.7 OUTLIER -100.1 136.62 20.07 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.102 . . . . 0.0 110.996 -179.975 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 57' ' ' PRO . . . . . 0.407 ' HD3' ' HA ' ' A' ' 56' ' ' PHE . 18.4 Cg_endo -74.95 85.56 1.51 Allowed 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.47 1.774 . . . . 0.0 110.997 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 58' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -116.06 152.66 47.95 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.534 1.146 . . . . 0.0 111.015 179.963 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 59' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.93 -28.97 8.84 Favored 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.48 1.779 . . . . 0.0 111.018 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 4.6 mp -81.53 144.15 31.52 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.106 . . . . 0.0 109.277 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 61' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -87.79 152.5 22.07 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.0 110.342 179.959 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 62' ' ' TRP . . . . . 0.402 ' CE3' ' HD2' ' A' ' 54' ' ' ARG . 0.2 OUTLIER -61.47 -33.77 74.33 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.544 1.153 . . . . 0.0 107.968 -179.979 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 63' ' ' SER . . . . . 0.403 ' O ' ' CB ' ' A' ' 67' ' ' ALA . 0.3 OUTLIER -71.98 -40.26 68.73 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.525 1.141 . . . . 0.0 109.963 -179.974 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 64' ' ' LEU . . . . . 0.781 ' O ' HG23 ' A' ' 68' ' ' VAL . 0.5 OUTLIER -74.0 -36.95 64.55 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.135 . . . . 0.0 109.319 -179.953 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -68.32 -44.5 75.24 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.515 1.134 . . . . 0.0 109.286 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 66' ' ' VAL . . . . . 0.613 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 1.5 p -72.14 -32.3 42.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.466 1.104 . . . . 0.0 109.305 -179.975 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 67' ' ' ALA . . . . . 0.403 ' CB ' ' O ' ' A' ' 63' ' ' SER . . . -73.18 -30.01 63.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 0.0 109.333 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 68' ' ' VAL . . . . . 0.781 HG23 ' O ' ' A' ' 64' ' ' LEU . 40.3 t -78.19 -52.84 15.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.473 1.108 . . . . 0.0 109.319 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 42.3 t -62.54 -50.18 80.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.492 1.12 . . . . 0.0 109.323 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 70' ' ' ALA . . . . . 0.613 ' HB3' ' O ' ' A' ' 66' ' ' VAL . . . -69.22 -32.19 71.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.553 1.158 . . . . 0.0 109.313 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 71' ' ' GLY . . . . . 0.503 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -67.11 -39.73 92.76 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.478 1.111 . . . . 0.0 111.0 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 2.1 t -71.6 -52.71 16.68 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 0.766 . . . . 0.0 110.044 179.957 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 53.9 t -57.51 -51.93 63.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.112 . . . . 0.0 109.287 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 74' ' ' VAL . . . . . 0.61 HG12 ' O ' ' A' ' 70' ' ' ALA . 3.5 p -64.08 -30.65 50.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.456 1.097 . . . . 0.0 109.272 -179.956 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 75' ' ' SER . . . . . 0.503 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 2.6 t -66.89 -44.05 81.84 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.539 1.149 . . . . 0.0 109.976 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 3.4 m-85 -64.83 -51.23 63.24 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.49 1.119 . . . . 0.0 111.034 179.96 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -62.2 -48.32 83.64 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.512 1.133 . . . . 0.0 110.993 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 78' ' ' VAL . . . . . 0.587 HG12 ' CD ' ' A' ' 82' ' ' GLU . 74.8 t -66.07 -25.44 35.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.487 0.757 . . . . 0.0 109.245 -179.962 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 79' ' ' THR . . . . . 0.486 ' CB ' ' O ' ' A' ' 75' ' ' SER . 1.5 m -75.24 -36.03 61.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.45 1.094 . . . . 0.0 110.428 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -71.41 -44.1 65.55 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 110.272 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 81' ' ' VAL . . . . . 0.551 HG22 ' HA ' ' A' ' 78' ' ' VAL . 17.0 m -69.66 -45.02 78.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.478 1.111 . . . . 0.0 109.276 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 82' ' ' GLU . . . . . 0.587 ' CD ' HG12 ' A' ' 78' ' ' VAL . 90.2 mt-10 -65.7 -31.39 72.37 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.474 1.109 . . . . 0.0 110.301 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 34.6 t -69.01 -48.64 62.52 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.495 1.122 . . . . 0.0 110.022 179.962 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -65.09 -49.97 67.93 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 110.336 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -63.62 -32.01 73.36 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 109.306 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 86' ' ' CYS . . . . . 0.501 ' CB ' ' O ' ' A' ' 82' ' ' GLU . 7.3 t -67.0 -43.91 81.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.531 1.144 . . . . 0.0 108.299 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 34.6 t30 -60.41 -49.17 78.65 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.46 1.1 . . . . 0.0 109.291 -179.944 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -61.07 -42.64 98.87 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 0.0 109.289 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 89' ' ' LEU . . . . . 0.688 ' O ' HD13 ' A' ' 93' ' ' LEU . 2.1 mm? -63.09 -32.98 74.48 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.126 . . . . 0.0 109.28 -179.954 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 16.9 t90 -65.56 -47.47 75.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.134 . . . . 0.0 107.986 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -57.52 -46.51 83.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.133 . . . . 0.0 109.282 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -62.13 -45.25 94.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.466 1.104 . . . . 0.0 110.963 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 93' ' ' LEU . . . . . 0.688 HD13 ' O ' ' A' ' 89' ' ' LEU . 6.5 mp -54.88 -41.56 71.0 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 109.315 -179.965 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 20.2 tt0 -57.52 -16.77 10.79 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.479 1.112 . . . . 0.0 110.324 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 22.2 m -105.15 -19.68 13.74 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.139 . . . . 0.0 110.437 179.961 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 76.68 14.96 81.97 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.473 1.108 . . . . 0.0 110.983 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -93.49 119.24 32.32 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 0.773 . . . . 0.0 110.357 179.968 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 98' ' ' LEU . . . . . 0.427 ' HG ' ' HB2' ' A' ' 24' ' ' ALA . 5.9 mp -78.12 148.27 74.54 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.566 1.166 . . . . 0.0 109.294 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 99' ' ' PRO . . . . . 0.701 ' CD ' ' HB1' ' A' ' 24' ' ' ALA . 18.5 Cg_endo -74.94 -67.65 0.02 OUTLIER 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.473 1.775 . . . . 0.0 111.018 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -162.97 148.79 12.04 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.521 1.138 . . . . 0.0 109.272 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 9.1 p-10 -105.12 137.08 43.45 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.464 1.102 . . . . 0.0 109.338 179.944 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 176.02 112.98 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 110.305 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -168.3 162.91 12.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 0.0 109.991 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 16.7 m -121.62 158.17 29.2 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.547 1.155 . . . . 0.0 110.399 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 105' ' ' ASP . . . . . . . . . . . . . 9.4 t70 -111.25 -55.74 2.46 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.534 1.146 . . . . 0.0 109.27 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 106' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -144.61 165.14 28.86 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.531 1.144 . . . . 0.0 110.315 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 2.9 tmt_? -92.69 -56.88 2.85 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 110.313 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 38.7 t . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.525 1.141 . . . . 0.0 110.006 179.948 . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.287 0 CA-C-O 120.524 0.202 . . . . 0.0 110.999 . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 65.7 t -106.97 136.97 40.12 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.489 1.118 . . . . 0.0 109.336 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 5.1 m-20 58.06 162.45 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.463 1.102 . . . . 0.0 109.322 -179.959 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER 47.95 53.08 12.05 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.556 1.16 . . . . 0.0 109.357 -179.964 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -138.25 99.59 0.28 Allowed Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.496 1.123 . . . . 0.0 111.0 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.402 ' O ' HG12 ' A' ' 9' ' ' VAL . 1.1 pp -87.6 -38.2 16.14 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.454 0.738 . . . . 0.0 109.246 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -70.11 -40.48 74.88 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 110.005 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -58.22 -48.35 80.66 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.472 1.107 . . . . 0.0 110.293 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.602 ' O ' HG12 ' A' ' 13' ' ' VAL . 13.5 p -67.66 -36.96 77.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.523 1.139 . . . . 0.0 109.295 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 10' ' ' ASP . . . . . 0.519 ' O ' ' HB2' ' A' ' 14' ' ' ALA . 11.1 t70 -62.31 -32.26 72.98 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.48 1.113 . . . . 0.0 109.262 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 2.0 t0 -77.01 -48.27 18.39 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.499 1.124 . . . . 0.0 109.313 -179.964 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -53.43 -51.15 63.56 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.518 1.136 . . . . 0.0 109.262 -179.952 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.602 HG12 ' O ' ' A' ' 9' ' ' VAL . 14.6 p -66.38 -41.13 88.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 0.0 109.28 -179.96 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.519 ' HB2' ' O ' ' A' ' 10' ' ' ASP . . . -57.29 -29.92 64.28 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 109.301 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -73.95 -17.21 61.04 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.125 . . . . 0.0 109.312 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -98.14 -37.14 9.83 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.487 1.117 . . . . 0.0 109.311 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 17' ' ' HIS . . . . . 0.426 ' CG ' ' HA3' ' A' ' 21' ' ' GLY . 0.8 OUTLIER -133.05 69.05 78.85 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.517 1.136 . . . . 0.0 109.588 179.995 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 55.61 4.02 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.488 1.783 . . . . 0.0 111.012 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -168.05 -134.78 1.77 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.537 1.148 . . . . 0.0 110.957 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.575 HD13 ' HB2' ' A' ' 23' ' ' TYR . 0.3 OUTLIER -85.02 -16.11 41.85 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.514 0.773 . . . . 0.0 109.291 -179.99 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 21' ' ' GLY . . . . . 0.426 ' HA3' ' CG ' ' A' ' 17' ' ' HIS . . . -50.92 -40.7 43.14 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.478 1.111 . . . . 0.0 110.998 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -58.99 -49.1 79.19 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.548 0.793 . . . . 0.0 110.311 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 23' ' ' TYR . . . . . 0.575 ' HB2' HD13 ' A' ' 20' ' ' LEU . 8.9 m-85 -64.95 -39.81 94.06 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.471 1.107 . . . . 0.0 110.939 -179.948 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -66.17 -32.54 74.04 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 0.0 109.343 -179.971 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -68.17 -48.94 63.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.537 1.148 . . . . 0.0 109.316 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 6.6 t -64.01 -29.1 70.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.111 . . . . 0.0 108.32 179.971 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -70.02 -52.36 24.8 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.463 1.102 . . . . 0.0 110.294 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 28' ' ' SER . . . . . 0.495 ' O ' ' CB ' ' A' ' 32' ' ' MET . 0.6 OUTLIER -63.37 -27.03 69.03 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.46 1.1 . . . . 0.0 109.999 -179.99 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -70.93 -48.99 50.52 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 109.606 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -64.23 -51.93 61.24 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 109.333 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -58.87 -48.72 80.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.541 1.151 . . . . 0.0 111.046 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 32' ' ' MET . . . . . 0.495 ' CB ' ' O ' ' A' ' 28' ' ' SER . 3.7 ttm -58.33 -42.59 87.13 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.512 1.132 . . . . 0.0 110.97 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 55.4 tttt -58.23 -49.37 77.31 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 109.322 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -60.34 -46.39 94.4 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.487 1.117 . . . . 0.0 110.975 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 35' ' ' VAL . . . . . 0.403 ' O ' HG12 ' A' ' 39' ' ' VAL . 23.0 t -60.94 -37.55 77.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.453 0.737 . . . . 0.0 109.289 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 3.8 t80 -63.35 -44.0 96.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.549 1.156 . . . . 0.0 111.011 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 1.8 m -66.55 -33.91 76.74 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.484 1.115 . . . . 0.0 110.364 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 31.7 t80 -70.48 -56.15 7.26 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.442 1.089 . . . . 0.0 110.99 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.403 HG12 ' O ' ' A' ' 35' ' ' VAL . 14.5 p -56.8 -35.27 45.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.464 1.103 . . . . 0.0 109.302 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 40' ' ' THR . . . . . 0.447 HG22 ' O ' ' A' ' 40' ' ' THR . 50.5 m -82.71 7.37 15.11 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 0.0 110.37 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -63.95 -18.91 62.8 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.515 1.134 . . . . 0.0 110.984 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 42' ' ' THR . . . . . 0.41 ' O ' HG23 ' A' ' 42' ' ' THR . 9.0 t -159.32 43.11 0.23 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 0.762 . . . . 0.0 110.436 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -72.37 -19.88 79.04 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.495 1.122 . . . . 0.0 111.0 -179.948 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -56.05 -44.01 78.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.454 0.738 . . . . 0.0 111.008 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -50.95 -51.31 53.66 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.45 1.094 . . . . 0.0 109.29 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 2.5 m-85 -60.78 -41.37 95.43 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.495 1.122 . . . . 0.0 111.007 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -63.5 -34.23 89.4 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.464 1.103 . . . . 0.0 111.022 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 48' ' ' LEU . . . . . 0.448 ' O ' HG22 ' A' ' 52' ' ' ILE . 0.8 OUTLIER -67.98 -49.58 60.83 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.464 0.744 . . . . 0.0 109.28 -179.984 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 49' ' ' GLN . . . . . 0.495 ' O ' ' CB ' ' A' ' 53' ' ' GLN . 0.7 OUTLIER -64.6 -31.84 73.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 110.315 179.999 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -69.68 -48.12 60.83 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.455 1.097 . . . . 0.0 110.989 -179.978 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 1.9 m-85 -60.03 -45.24 93.46 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.539 1.149 . . . . 0.0 110.979 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 52' ' ' ILE . . . . . 0.448 HG22 ' O ' ' A' ' 48' ' ' LEU . 10.2 tt -74.06 -26.01 20.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 0.0 109.314 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 53' ' ' GLN . . . . . 0.495 ' CB ' ' O ' ' A' ' 49' ' ' GLN . 2.0 tm0? -80.27 -18.65 48.73 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.107 . . . . 0.0 110.311 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -73.94 -1.94 21.86 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 110.317 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -85.84 9.84 15.5 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 0.0 109.293 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 56' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -80.83 145.53 57.85 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.474 1.109 . . . . 0.0 110.941 -179.938 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 -6.2 17.77 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.463 1.77 . . . . 0.0 110.998 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 58' ' ' TYR . . . . . 0.4 ' CD2' ' HD2' ' A' ' 59' ' ' PRO . 0.1 OUTLIER -101.1 162.22 21.23 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 111.027 -179.982 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 59' ' ' PRO . . . . . 0.4 ' HD2' ' CD2' ' A' ' 58' ' ' TYR . 18.3 Cg_endo -75.0 -52.18 0.11 Allowed 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.507 1.793 . . . . 0.0 111.005 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 60' ' ' LEU . . . . . 0.642 ' O ' HD12 ' A' ' 60' ' ' LEU . 4.6 pp -114.11 133.11 55.78 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.518 1.137 . . . . 0.0 109.313 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 61' ' ' GLN . . . . . 0.425 ' O ' ' N ' ' A' ' 65' ' ' LEU . 0.0 OUTLIER -90.62 159.67 16.31 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.518 1.136 . . . . 0.0 110.26 -179.973 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 62' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -61.85 -36.73 82.05 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 0.0 108.044 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 63' ' ' SER . . . . . 0.648 ' O ' HG12 ' A' ' 66' ' ' VAL . 3.5 t -63.06 -52.18 63.77 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.461 1.101 . . . . 0.0 109.997 179.948 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 64' ' ' LEU . . . . . 0.413 ' O ' HG23 ' A' ' 68' ' ' VAL . 0.2 OUTLIER -70.04 -29.84 66.98 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.133 . . . . 0.0 109.324 -179.987 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 65' ' ' LEU . . . . . 0.63 HD13 HD13 ' A' ' 60' ' ' LEU . 41.5 tp -66.27 -43.74 85.56 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.483 1.115 . . . . 0.0 109.323 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 66' ' ' VAL . . . . . 0.648 HG12 ' O ' ' A' ' 63' ' ' SER . 8.4 p -72.72 -31.67 37.8 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.475 1.109 . . . . 0.0 109.301 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -71.18 -36.17 71.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 0.0 109.302 179.959 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 68' ' ' VAL . . . . . 0.413 HG23 ' O ' ' A' ' 64' ' ' LEU . 24.3 t -75.71 -53.17 16.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.464 1.103 . . . . 0.0 109.293 -179.969 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 46.2 t -58.53 -50.27 79.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.532 1.145 . . . . 0.0 109.307 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 70' ' ' ALA . . . . . 0.636 ' O ' HG12 ' A' ' 74' ' ' VAL . . . -67.92 -30.91 70.35 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.119 . . . . 0.0 109.303 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 71' ' ' GLY . . . . . 0.488 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -67.75 -36.92 88.2 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.566 1.167 . . . . 0.0 110.994 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -72.47 -52.99 13.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.505 0.768 . . . . 0.0 110.038 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 96.6 t -59.02 -52.11 64.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 0.0 109.271 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 74' ' ' VAL . . . . . 0.651 ' O ' HG23 ' A' ' 78' ' ' VAL . 4.1 p -61.99 -33.51 58.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.529 1.143 . . . . 0.0 109.279 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 75' ' ' SER . . . . . 0.488 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 1.6 m -61.52 -49.22 77.61 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.534 1.146 . . . . 0.0 109.97 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 2.2 t80 -60.9 -51.48 69.1 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.504 1.128 . . . . 0.0 110.997 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -60.47 -37.46 93.28 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.568 1.167 . . . . 0.0 110.988 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 78' ' ' VAL . . . . . 0.651 HG23 ' O ' ' A' ' 74' ' ' VAL . 48.7 t -73.24 -26.95 23.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.544 0.791 . . . . 0.0 109.292 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 79' ' ' THR . . . . . 0.484 ' O ' ' CB ' ' A' ' 83' ' ' SER . 0.4 OUTLIER -73.55 -36.51 65.66 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.448 1.093 . . . . 0.0 110.379 -179.999 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -73.92 -44.32 55.49 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.132 . . . . 0.0 110.329 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 79.7 t -70.94 -40.6 76.57 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.485 1.115 . . . . 0.0 109.287 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 82' ' ' GLU . . . . . 0.508 ' O ' ' CB ' ' A' ' 86' ' ' CYS . 0.9 OUTLIER -73.54 -26.43 60.85 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.469 1.106 . . . . 0.0 110.296 -179.988 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 83' ' ' SER . . . . . 0.484 ' CB ' ' O ' ' A' ' 79' ' ' THR . 3.3 m -71.6 -49.05 43.97 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 110.001 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 8.2 tt0 -65.45 -45.35 84.11 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.135 . . . . 0.0 110.31 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.81 -40.38 88.06 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 109.314 179.952 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 86' ' ' CYS . . . . . 0.508 ' CB ' ' O ' ' A' ' 82' ' ' GLU . 9.6 t -61.79 -43.04 99.63 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.51 1.131 . . . . 0.0 108.334 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 21.1 t-20 -60.48 -50.05 75.1 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 0.0 109.29 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -58.82 -40.59 84.6 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.522 1.139 . . . . 0.0 109.289 -179.945 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -59.53 -42.82 93.19 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.527 1.142 . . . . 0.0 109.306 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 90' ' ' TRP . . . . . 0.491 ' CD1' ' C ' ' A' ' 90' ' ' TRP . 0.1 OUTLIER -60.35 -44.32 95.67 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.565 1.166 . . . . 0.0 108.022 179.986 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 91' ' ' LEU . . . . . 0.435 ' O ' ' CB ' ' A' ' 95' ' ' THR . 2.9 mt -63.87 -30.68 71.74 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.456 1.097 . . . . 0.0 109.3 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 3.0 m-85 -74.96 -38.55 61.67 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.537 1.148 . . . . 0.0 111.026 179.965 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 93' ' ' LEU . . . . . 0.487 HD23 ' N ' ' A' ' 94' ' ' GLU . 1.1 tt -66.85 -46.06 76.25 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.487 1.117 . . . . 0.0 109.25 -179.926 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 94' ' ' GLU . . . . . 0.487 ' N ' HD23 ' A' ' 93' ' ' LEU . 0.0 OUTLIER -73.98 -14.89 61.1 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.5 1.125 . . . . 0.0 110.284 -179.981 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 95' ' ' THR . . . . . 0.435 ' CB ' ' O ' ' A' ' 91' ' ' LEU . 1.6 m -89.02 -14.05 37.37 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.473 1.108 . . . . 0.0 110.371 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 92.19 22.61 29.36 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.477 1.111 . . . . 0.0 110.993 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 1.5 tp60 -86.22 149.42 25.1 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.48 0.753 . . . . 0.0 110.318 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -74.42 149.33 86.49 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 0.0 109.294 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 99' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 -164.83 0.25 Allowed 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.551 1.816 . . . . 0.0 110.991 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -126.45 91.8 3.43 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.5 1.125 . . . . 0.0 109.26 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER 65.87 144.9 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.491 1.119 . . . . 0.0 109.274 179.959 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 14.5 ttt85 -153.86 140.63 19.07 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.476 1.11 . . . . 0.0 110.317 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 88.0 p -112.24 148.68 33.6 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.54 1.15 . . . . 0.0 109.999 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 20.2 m -144.66 128.89 17.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.552 1.157 . . . . 0.0 110.407 179.961 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 105' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -139.37 139.87 37.32 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 109.301 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 106' ' ' GLN . . . . . . . . . . . . . 1.5 mm-40 -87.84 158.01 18.84 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.539 1.15 . . . . 0.0 110.306 -179.971 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 1.4 ttt180 -75.18 159.25 31.83 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 1.104 . . . . 0.0 110.293 180.0 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 5.0 t . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.522 1.139 . . . . 0.0 110.03 -179.978 . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.265 0 CA-C-O 120.529 0.204 . . . . 0.0 110.991 . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 9.2 p -87.0 134.88 26.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.443 1.089 . . . . 0.0 109.283 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 2.4 t30 -139.7 168.9 18.76 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 0.0 109.299 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -145.83 102.13 3.62 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 109.315 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 5' ' ' GLY . . . . . 0.635 ' O ' HG23 ' A' ' 9' ' ' VAL . . . -85.39 127.44 8.23 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.522 1.139 . . . . 0.0 110.996 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.4 pp -84.72 -37.75 20.53 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.529 0.782 . . . . 0.0 109.287 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 95.0 p -68.27 -48.5 64.84 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.539 1.149 . . . . 0.0 110.011 -179.979 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -57.38 -38.15 73.77 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 110.307 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.635 HG23 ' O ' ' A' ' 5' ' ' GLY . 52.4 t -70.0 -41.43 79.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 0.0 109.272 -179.978 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 10' ' ' ASP . . . . . 0.564 ' O ' ' HB2' ' A' ' 14' ' ' ALA . 13.0 t0 -63.19 -32.75 74.22 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.522 1.138 . . . . 0.0 109.313 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -73.43 -44.59 57.94 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.531 1.144 . . . . 0.0 109.322 179.992 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -59.13 -52.73 64.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 109.285 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.602 HG12 ' O ' ' A' ' 9' ' ' VAL . 12.7 p -64.59 -36.72 78.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.537 1.148 . . . . 0.0 109.349 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.564 ' HB2' ' O ' ' A' ' 10' ' ' ASP . . . -58.07 -37.73 75.02 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.533 1.145 . . . . 0.0 109.295 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 15' ' ' ALA . . . . . 0.511 ' HB2' ' CD1' ' A' ' 98' ' ' LEU . . . -72.92 -18.24 61.42 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.13 . . . . 0.0 109.298 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -94.5 -14.22 25.33 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 0.0 109.334 179.939 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -125.78 92.57 46.07 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 0.0 109.581 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 148.74 35.83 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.492 1.785 . . . . 0.0 111.013 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -164.86 93.87 0.11 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.545 1.153 . . . . 0.0 111.014 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 2.8 mp -51.93 -53.54 39.89 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 0.784 . . . . 0.0 109.313 -180.0 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -57.87 -51.3 58.96 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.527 1.142 . . . . 0.0 111.031 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 4.9 mt-10 -58.92 -47.78 83.81 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.564 0.802 . . . . 0.0 110.347 179.955 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 23' ' ' TYR . . . . . 0.459 ' CD1' HD23 ' A' ' 93' ' ' LEU . 2.2 m-85 -60.88 -36.53 79.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.487 1.117 . . . . 0.0 111.018 179.957 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -66.47 -39.17 88.64 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.545 1.153 . . . . 0.0 109.279 -179.967 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -66.84 -49.06 66.93 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.424 1.078 . . . . 0.0 109.315 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 3.5 t -64.54 -26.15 68.29 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.491 1.12 . . . . 0.0 108.315 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 10.9 mt-30 -74.28 -47.12 36.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 110.284 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -62.15 -35.57 79.18 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.141 . . . . 0.0 110.05 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -70.16 -46.75 64.04 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.491 1.119 . . . . 0.0 109.663 179.964 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -60.33 -42.86 96.54 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 109.34 179.948 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 1.1 t80 -69.03 -36.92 78.26 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.144 . . . . 0.0 111.046 179.973 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 32' ' ' MET . . . . . 0.625 ' O ' HG12 ' A' ' 35' ' ' VAL . 5.6 mtt -62.53 -53.29 56.89 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 0.0 110.941 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 16.1 mttt -62.74 -41.04 98.99 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.524 1.14 . . . . 0.0 109.343 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -58.32 -53.13 48.29 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.493 1.121 . . . . 0.0 111.035 179.948 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 35' ' ' VAL . . . . . 0.625 HG12 ' O ' ' A' ' 32' ' ' MET . 8.8 p -62.61 -29.85 47.87 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.523 0.778 . . . . 0.0 109.296 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 9.9 t80 -69.83 -45.32 68.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.499 1.125 . . . . 0.0 110.995 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 15.9 m -66.07 -34.74 78.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.127 . . . . 0.0 110.402 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -74.12 -52.62 12.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.13 . . . . 0.0 111.015 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 0.8 OUTLIER -58.02 -32.46 43.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.567 1.167 . . . . 0.0 109.319 180.0 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 40' ' ' THR . . . . . 0.547 HG22 ' N ' ' A' ' 41' ' ' GLY . 4.2 m -49.78 -97.5 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 110.377 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 41' ' ' GLY . . . . . 0.547 ' N ' HG22 ' A' ' 40' ' ' THR . . . 58.54 14.26 20.39 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.488 1.118 . . . . 0.0 111.016 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 1.8 m 64.15 90.05 0.09 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 0.769 . . . . 0.0 110.374 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 43' ' ' GLY . . . . . 0.447 ' O ' ' N ' ' A' ' 46' ' ' PHE . . . -65.26 -19.82 66.7 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.507 1.13 . . . . 0.0 111.027 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 44' ' ' MET . . . . . 0.412 ' C ' ' O ' ' A' ' 43' ' ' GLY . 36.7 mtt -36.57 -49.11 0.73 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.438 0.728 . . . . 0.0 111.02 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -55.89 -50.58 70.26 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.479 1.112 . . . . 0.0 109.312 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 46' ' ' PHE . . . . . 0.447 ' N ' ' O ' ' A' ' 43' ' ' GLY . 2.6 m-85 -60.81 -36.33 78.79 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.525 1.141 . . . . 0.0 111.013 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -58.62 -52.66 51.71 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.498 1.124 . . . . 0.0 110.993 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -59.6 -49.04 79.31 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 0.787 . . . . 0.0 109.317 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 77.2 mt-30 -56.13 -39.53 72.39 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.451 1.094 . . . . 0.0 110.282 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -67.12 -42.91 83.71 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 110.974 -179.96 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 1.3 t80 -58.24 -44.05 88.1 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.535 1.147 . . . . 0.0 111.012 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 0.3 OUTLIER -74.16 -39.53 50.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.468 1.105 . . . . 0.0 109.32 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 62.3 mt-30 -69.76 -14.79 62.95 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 0.0 110.309 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.68 -6.93 28.96 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.526 1.141 . . . . 0.0 110.307 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -82.85 5.25 22.32 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 109.309 -179.972 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 56' ' ' PHE . . . . . 0.413 ' HA ' ' HD3' ' A' ' 57' ' ' PRO . 3.9 m-85 -80.8 145.53 57.97 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.499 1.124 . . . . 0.0 111.043 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 57' ' ' PRO . . . . . 0.413 ' HD3' ' HA ' ' A' ' 56' ' ' PHE . 18.6 Cg_endo -74.89 0.37 8.93 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.503 1.791 . . . . 0.0 111.045 179.973 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 58' ' ' TYR . . . . . . . . . . . . . 5.1 m-85 -105.95 159.37 29.87 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.539 1.149 . . . . 0.0 110.985 -179.941 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 59' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.9 -58.56 0.05 OUTLIER 'Trans proline' 0 C--N 1.359 1.127 0 O-C-N 124.488 1.783 . . . . 0.0 111.01 179.962 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -83.56 143.06 30.41 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 0.0 109.307 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 61' ' ' GLN . . . . . 0.444 ' O ' ' CB ' ' A' ' 65' ' ' LEU . 11.4 mp0 -87.93 157.15 19.03 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.49 1.119 . . . . 0.0 110.303 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 62' ' ' TRP . . . . . 0.903 ' O ' HG23 ' A' ' 66' ' ' VAL . 5.3 t90 -69.92 -39.23 76.28 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.534 1.146 . . . . 0.0 107.997 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 47.3 t -65.11 -52.24 56.56 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 110.0 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 64' ' ' LEU . . . . . 0.555 ' O ' HG23 ' A' ' 68' ' ' VAL . 3.9 mm? -65.9 -34.73 78.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 109.306 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 65' ' ' LEU . . . . . 0.444 ' CB ' ' O ' ' A' ' 61' ' ' GLN . 3.7 tt -67.01 -37.94 85.06 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 109.294 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 66' ' ' VAL . . . . . 0.903 HG23 ' O ' ' A' ' 62' ' ' TRP . 74.0 t -72.56 -34.95 49.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 0.0 109.297 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.36 -29.29 62.54 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.542 1.151 . . . . 0.0 109.254 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 68' ' ' VAL . . . . . 0.555 HG23 ' O ' ' A' ' 64' ' ' LEU . 23.3 t -77.5 -53.1 15.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 0.0 109.303 -179.981 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 69' ' ' VAL . . . . . 0.514 ' CG1' ' N ' ' A' ' 70' ' ' ALA . 0.5 OUTLIER -63.39 -50.07 80.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.14 . . . . 0.0 109.292 -179.987 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 70' ' ' ALA . . . . . 0.606 ' HB3' ' O ' ' A' ' 66' ' ' VAL . . . -68.29 -32.94 73.44 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.528 1.143 . . . . 0.0 109.288 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 71' ' ' GLY . . . . . 0.493 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -68.24 -36.26 84.56 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.547 1.154 . . . . 0.0 110.995 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 30.9 t -70.77 -52.4 20.95 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.513 0.772 . . . . 0.0 110.023 179.945 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 77.5 t -60.21 -51.05 77.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.496 1.122 . . . . 0.0 109.321 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 74' ' ' VAL . . . . . 0.467 HG23 ' O ' ' A' ' 70' ' ' ALA . 68.3 t -63.25 -30.5 49.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 0.0 109.278 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 75' ' ' SER . . . . . 0.493 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 2.1 m -66.02 -43.78 86.63 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 109.977 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 69.2 t80 -65.83 -51.47 58.63 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.524 1.14 . . . . 0.0 110.962 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -60.93 -49.03 83.11 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.471 1.107 . . . . 0.0 111.001 -179.957 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 78' ' ' VAL . . . . . 0.441 HG12 ' O ' ' A' ' 74' ' ' VAL . 2.8 p -65.65 -28.58 44.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.484 0.755 . . . . 0.0 109.322 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 79' ' ' THR . . . . . 0.499 ' O ' ' CB ' ' A' ' 83' ' ' SER . 1.4 m -70.84 -35.82 72.6 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.479 1.112 . . . . 0.0 110.403 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.29 -44.24 63.06 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.116 . . . . 0.0 110.323 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 84.5 t -67.88 -49.34 69.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.497 1.123 . . . . 0.0 109.27 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -65.34 -33.37 75.81 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.432 1.083 . . . . 0.0 110.291 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 83' ' ' SER . . . . . 0.499 ' CB ' ' O ' ' A' ' 79' ' ' THR . 4.8 t -63.34 -49.25 74.67 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.516 1.135 . . . . 0.0 110.017 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 4.4 tt0 -62.12 -42.36 99.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.123 . . . . 0.0 110.286 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.48 -35.38 80.12 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.567 1.167 . . . . 0.0 109.328 179.953 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 3.6 t -70.37 -37.88 74.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.142 . . . . 0.0 108.326 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 5.8 t30 -62.85 -44.19 96.78 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 109.345 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 1.1 m120 -66.64 -40.06 88.54 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 1.106 . . . . 0.0 109.309 179.96 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 89' ' ' LEU . . . . . 0.737 HD23 HD13 ' A' ' 93' ' ' LEU . 0.2 OUTLIER -63.83 -39.95 95.45 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 109.325 179.972 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 18.5 t90 -68.18 -39.12 82.62 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.494 1.121 . . . . 0.0 108.003 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -58.67 -42.42 88.43 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 109.293 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 7.5 m-85 -71.15 -48.22 53.21 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 0.0 110.984 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 93' ' ' LEU . . . . . 0.737 HD13 HD23 ' A' ' 89' ' ' LEU . 2.9 mp -56.42 -30.48 62.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.529 1.143 . . . . 0.0 109.289 -179.953 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -68.28 -22.02 64.76 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.456 1.098 . . . . 0.0 110.284 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -98.02 -3.8 37.41 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.13 . . . . 0.0 110.414 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 81.25 22.21 61.16 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.468 1.105 . . . . 0.0 111.039 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 6.5 mm-40 -78.03 137.25 38.17 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.51 0.771 . . . . 0.0 110.276 -179.956 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 98' ' ' LEU . . . . . 0.511 ' CD1' ' HB2' ' A' ' 15' ' ' ALA . 7.0 mp -70.14 149.36 96.13 Favored Pre-proline 0 C--N 1.326 -0.448 0 O-C-N 124.499 1.124 . . . . 0.0 109.289 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 99' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.07 155.47 42.6 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.53 1.806 . . . . 0.0 110.998 -179.979 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 10.1 tttm -41.66 -61.47 1.08 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.13 . . . . 0.0 109.344 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -173.77 159.51 3.48 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.535 1.147 . . . . 0.0 109.254 -179.979 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -111.14 123.56 50.45 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.534 1.146 . . . . 0.0 110.301 179.95 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 97.9 p -91.52 133.46 35.49 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.547 1.155 . . . . 0.0 110.016 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 13.6 m -52.97 142.72 18.84 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.472 1.108 . . . . 0.0 110.405 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 105' ' ' ASP . . . . . . . . . . . . . 5.2 m-20 -134.98 159.85 40.17 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.525 1.14 . . . . 0.0 109.304 179.981 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 106' ' ' GLN . . . . . . . . . . . . . 62.7 tt0 -150.22 116.78 5.79 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.107 . . . . 0.0 110.327 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 5.9 tmm_? -109.88 -58.21 2.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.473 1.108 . . . . 0.0 110.326 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 5.2 m . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 0.0 109.975 -179.994 . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.33 0 CA-C-O 120.468 0.175 . . . . 0.0 110.984 . . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 10.0 p -90.37 140.12 16.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 109.332 179.971 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 1.6 m-20 -104.66 -52.87 2.8 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.488 1.118 . . . . 0.0 109.289 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 5.3 mp -61.85 -67.43 0.41 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.139 . . . . 0.0 109.323 179.966 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 108.29 -167.36 13.23 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.521 1.138 . . . . 0.0 110.98 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 3.5 mm? -91.21 4.62 51.81 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.485 0.756 . . . . 0.0 109.354 179.978 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 1.7 t -60.84 -48.39 82.01 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.5 1.125 . . . . 0.0 110.03 179.96 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -56.98 -45.23 83.1 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.566 1.167 . . . . 0.0 110.328 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.537 ' O ' HG13 ' A' ' 13' ' ' VAL . 78.2 t -65.49 -33.81 66.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.139 . . . . 0.0 109.294 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 10' ' ' ASP . . . . . 0.403 ' O ' HG22 ' A' ' 13' ' ' VAL . 0.1 OUTLIER -65.95 -37.78 86.9 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.501 1.126 . . . . 0.0 109.304 -179.966 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -73.29 -36.17 66.24 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.494 1.121 . . . . 0.0 109.281 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -59.96 -50.57 73.24 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.479 1.112 . . . . 0.0 109.311 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.537 HG13 ' O ' ' A' ' 9' ' ' VAL . 6.1 m -69.11 -35.03 66.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.107 . . . . 0.0 109.291 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -59.39 -42.49 91.83 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.471 1.107 . . . . 0.0 109.347 179.952 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -72.49 -18.2 61.69 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.551 1.157 . . . . 0.0 109.306 179.963 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -89.85 -9.33 49.45 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.507 1.13 . . . . 0.0 109.283 -179.965 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -126.97 98.1 31.22 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 0.0 109.625 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 161.93 38.03 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.462 1.77 . . . . 0.0 110.96 -179.951 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -178.91 100.62 0.14 Allowed Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.482 1.114 . . . . 0.0 110.972 179.964 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.479 ' HA ' HD21 ' A' ' 93' ' ' LEU . 0.5 OUTLIER -55.18 -34.64 64.03 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.472 0.748 . . . . 0.0 109.263 -179.979 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -70.79 -54.87 8.97 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.541 1.151 . . . . 0.0 110.986 -179.953 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 27.6 mt-10 -64.78 -30.67 71.69 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.529 0.782 . . . . 0.0 110.288 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 10.9 t80 -69.6 -48.08 61.35 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.549 1.155 . . . . 0.0 111.001 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -70.08 -26.63 64.08 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.5 1.125 . . . . 0.0 109.31 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -73.91 -49.01 26.77 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.484 1.115 . . . . 0.0 109.326 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -69.3 -29.1 66.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.133 . . . . 0.0 108.265 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 15.0 tm0? -71.3 -53.52 13.97 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 110.284 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 9.3 t -66.01 -27.66 68.29 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.455 1.097 . . . . 0.0 110.031 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 10.8 t60 -69.11 -49.1 60.16 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.116 . . . . 0.0 109.606 179.969 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -59.46 -50.97 71.87 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.508 1.13 . . . . 0.0 109.3 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 19.6 t80 -63.21 -35.3 79.85 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.551 1.157 . . . . 0.0 110.981 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 32' ' ' MET . . . . . 0.481 ' O ' HG12 ' A' ' 35' ' ' VAL . 0.0 OUTLIER -61.58 -43.78 98.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 0.0 111.002 179.984 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 13.7 tmtt? -67.61 -44.04 78.99 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.531 1.145 . . . . 0.0 109.298 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -56.81 -53.0 47.41 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.49 1.119 . . . . 0.0 111.048 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 35' ' ' VAL . . . . . 0.481 HG12 ' O ' ' A' ' 32' ' ' MET . 12.9 p -59.91 -39.77 81.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.526 0.78 . . . . 0.0 109.302 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 29.7 t80 -56.16 -48.18 76.81 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.444 1.09 . . . . 0.0 110.965 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 3.7 m -66.23 -34.74 78.7 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.49 1.118 . . . . 0.0 110.447 -180.0 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 1.2 t80 -64.43 -54.32 34.59 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.46 1.1 . . . . 0.0 111.006 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 89.8 t -60.48 -36.46 69.79 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.47 1.106 . . . . 0.0 109.281 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 97.2 m -82.42 7.24 14.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 110.39 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -73.29 -16.01 78.79 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.513 1.133 . . . . 0.0 110.994 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 42' ' ' THR . . . . . 0.714 HG22 ' O ' ' A' ' 42' ' ' THR . 3.9 m -157.52 39.86 0.29 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.516 0.774 . . . . 0.0 110.385 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -72.29 -28.16 68.56 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.5 1.125 . . . . 0.0 110.982 -179.962 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 7.5 ptt? -51.45 -45.72 62.78 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.477 0.751 . . . . 0.0 110.991 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -50.86 -51.24 53.29 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.502 1.126 . . . . 0.0 109.291 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 9.5 m-85 -61.68 -35.05 76.87 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 0.0 111.007 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -68.49 -34.47 79.3 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.461 1.101 . . . . 0.0 110.968 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -69.0 -49.53 56.95 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 0.775 . . . . 0.0 109.304 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -65.44 -30.86 71.7 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.142 . . . . 0.0 110.28 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 1.2 ttp -67.84 -47.92 67.63 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 0.0 111.023 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 1.5 m-85 -63.83 -41.11 97.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 0.0 111.03 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 32.9 mm -72.28 -32.33 42.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.506 1.129 . . . . 0.0 109.297 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 49.5 mm-40 -80.74 -16.78 52.96 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.565 1.165 . . . . 0.0 110.273 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 46.6 ttt180 -73.22 -2.59 22.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 110.326 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -82.61 -8.95 59.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.102 . . . . 0.0 109.312 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 56' ' ' PHE . . . . . 0.417 ' HA ' ' HD3' ' A' ' 57' ' ' PRO . 0.7 OUTLIER -88.25 139.49 30.35 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.54 1.15 . . . . 0.0 110.996 -179.977 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 57' ' ' PRO . . . . . 0.417 ' HD3' ' HA ' ' A' ' 56' ' ' PHE . 18.2 Cg_endo -75.02 54.16 3.57 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.526 1.803 . . . . 0.0 111.031 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 58' ' ' TYR . . . . . 0.425 ' CD2' ' HD2' ' A' ' 59' ' ' PRO . 0.1 OUTLIER -116.54 157.64 45.31 Favored Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.517 1.136 . . . . 0.0 111.032 179.963 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 59' ' ' PRO . . . . . 0.425 ' HD2' ' CD2' ' A' ' 58' ' ' TYR . 18.3 Cg_endo -75.0 -36.75 2.36 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.508 1.794 . . . . 0.0 110.975 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 1.2 mp -113.99 144.48 43.01 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.133 . . . . 0.0 109.284 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 61' ' ' GLN . . . . . . . . . . . . . 5.1 mp0 -87.53 143.71 27.07 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 110.288 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 62' ' ' TRP . . . . . . . . . . . . . 1.1 t-105 -49.89 -28.99 7.37 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.13 . . . . 0.0 107.979 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 63' ' ' SER . . . . . 0.414 ' O ' ' CB ' ' A' ' 67' ' ' ALA . 7.0 t -71.37 -45.67 62.28 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.487 1.117 . . . . 0.0 109.977 -179.949 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 64' ' ' LEU . . . . . 0.658 HD13 HG23 ' A' ' 68' ' ' VAL . 0.2 OUTLIER -73.9 -31.11 62.96 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.479 1.112 . . . . 0.0 109.273 -179.955 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 2.9 tt -70.64 -47.16 61.43 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.463 1.102 . . . . 0.0 109.3 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 66' ' ' VAL . . . . . 0.615 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 0.8 OUTLIER -72.25 -32.93 44.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.242 -179.976 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 67' ' ' ALA . . . . . 0.414 ' CB ' ' O ' ' A' ' 63' ' ' SER . . . -73.12 -29.81 63.17 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.531 1.144 . . . . 0.0 109.336 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 68' ' ' VAL . . . . . 0.658 HG23 HD13 ' A' ' 64' ' ' LEU . 5.0 t -78.21 -53.04 14.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.466 1.103 . . . . 0.0 109.304 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 55.0 t -62.3 -50.39 80.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 109.319 179.971 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 70' ' ' ALA . . . . . 0.615 ' HB3' ' O ' ' A' ' 66' ' ' VAL . . . -68.75 -33.51 74.02 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.442 1.089 . . . . 0.0 109.294 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 71' ' ' GLY . . . . . 0.504 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -66.71 -36.33 91.1 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.504 1.127 . . . . 0.0 110.976 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -71.87 -51.87 20.19 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.479 0.752 . . . . 0.0 110.006 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 40.2 t -58.49 -51.45 71.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.511 1.132 . . . . 0.0 109.27 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 74' ' ' VAL . . . . . 0.503 ' O ' HG23 ' A' ' 78' ' ' VAL . 40.2 t -64.39 -30.82 51.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.5 1.125 . . . . 0.0 109.27 -179.955 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 75' ' ' SER . . . . . 0.504 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 2.3 t -66.43 -43.78 84.7 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.538 1.148 . . . . 0.0 109.998 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 21.3 t80 -65.4 -51.24 61.73 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.491 1.12 . . . . 0.0 110.993 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -61.47 -47.34 91.22 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.554 1.159 . . . . 0.0 110.979 -179.953 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 78' ' ' VAL . . . . . 0.503 HG23 ' O ' ' A' ' 74' ' ' VAL . 77.2 t -68.12 -24.58 30.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.467 0.745 . . . . 0.0 109.324 179.957 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 79' ' ' THR . . . . . 0.501 ' O ' ' CB ' ' A' ' 83' ' ' SER . 1.3 m -74.62 -36.04 62.93 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.557 1.16 . . . . 0.0 110.391 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -73.61 -44.11 57.93 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.454 1.096 . . . . 0.0 110.291 179.963 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 53.6 t -71.31 -49.04 50.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 0.0 109.293 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 82' ' ' GLU . . . . . 0.497 ' CB ' ' O ' ' A' ' 78' ' ' VAL . 0.4 OUTLIER -61.93 -37.55 85.13 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.521 1.138 . . . . 0.0 110.306 179.988 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 83' ' ' SER . . . . . 0.501 ' CB ' ' O ' ' A' ' 79' ' ' THR . 12.9 t -64.22 -49.86 70.31 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 0.0 110.007 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 10.0 tt0 -57.83 -39.96 78.9 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.512 1.133 . . . . 0.0 110.289 -179.989 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 14.1 tttt -70.92 -36.46 72.69 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.545 1.153 . . . . 0.0 109.308 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -65.94 -37.9 87.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.112 . . . . 0.0 108.27 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 4.2 m-20 -65.7 -47.63 74.73 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 109.317 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 18.9 m-20 -62.21 -38.34 88.81 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 109.326 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -65.98 -41.85 90.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.44 1.087 . . . . 0.0 109.304 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 4.2 m95 -64.37 -42.67 96.05 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.484 1.115 . . . . 0.0 108.044 179.964 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -58.17 -45.64 87.14 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.134 . . . . 0.0 109.318 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 8.1 m-85 -64.46 -46.96 80.81 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 111.001 179.949 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 93' ' ' LEU . . . . . 0.479 HD21 ' HA ' ' A' ' 20' ' ' LEU . 4.4 tp -57.92 -41.2 82.21 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 109.308 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 1.4 mp0 -60.77 -22.97 64.63 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.445 1.091 . . . . 0.0 110.304 179.994 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 37.4 m -93.03 -19.99 21.01 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.515 1.134 . . . . 0.0 110.363 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 91.52 17.82 47.79 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.47 1.106 . . . . 0.0 110.973 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -48.06 159.25 0.19 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.453 0.737 . . . . 0.0 110.312 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 98' ' ' LEU . . . . . 0.537 HD12 ' HD2' ' A' ' 99' ' ' PRO . 1.4 tp -53.33 143.08 36.81 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.453 1.096 . . . . 0.0 109.297 -179.951 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 99' ' ' PRO . . . . . 0.537 ' HD2' HD12 ' A' ' 98' ' ' LEU . 18.2 Cg_endo -75.02 169.71 22.01 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.476 1.777 . . . . 0.0 110.956 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 100' ' ' LYS . . . . . 0.417 ' O ' ' CG ' ' A' ' 100' ' ' LYS . 0.0 OUTLIER -158.83 64.01 0.42 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 109.308 -179.994 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 38.3 m-20 -103.99 166.06 10.65 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.536 1.147 . . . . 0.0 109.288 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -110.31 139.14 45.79 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.111 . . . . 0.0 110.278 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 43.7 m -73.69 169.44 17.3 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.515 1.134 . . . . 0.0 110.012 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 4.2 m 56.88 108.44 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 110.388 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 105' ' ' ASP . . . . . . . . . . . . . 74.2 m-20 -113.18 140.23 48.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.505 1.128 . . . . 0.0 109.314 179.95 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 106' ' ' GLN . . . . . . . . . . . . . 9.3 tt0 -109.52 119.55 39.76 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.455 1.097 . . . . 0.0 110.281 -179.955 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 40.6 ttt85 -112.49 116.71 30.7 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.138 . . . . 0.0 110.278 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 17.3 t . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.118 . . . . 0.0 109.987 -179.989 . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.276 0 CA-C-O 120.503 0.192 . . . . 0.0 111.009 . . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 79.3 t -130.35 144.07 39.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 0.0 109.296 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 61.1 m-20 -42.9 143.23 0.76 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.513 1.133 . . . . 0.0 109.328 179.953 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 8.9 mt -106.8 -69.03 0.85 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.494 1.121 . . . . 0.0 109.319 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 106.07 -60.86 0.36 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.545 1.153 . . . . 0.0 110.962 179.975 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.733 HD22 ' C ' ' A' ' 6' ' ' LEU . 0.0 OUTLIER -63.26 -16.39 60.11 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 0.758 . . . . 0.0 109.292 -179.998 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -67.01 -50.47 62.07 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.479 1.112 . . . . 0.0 109.994 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.69 -30.3 69.78 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.54 1.15 . . . . 0.0 110.299 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.454 ' O ' HG23 ' A' ' 13' ' ' VAL . 77.6 t -69.9 -45.52 76.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.539 1.15 . . . . 0.0 109.293 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 6.3 t0 -65.76 -36.83 84.67 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.537 1.148 . . . . 0.0 109.301 -179.942 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 30.4 t0 -65.56 -47.58 75.34 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.109 . . . . 0.0 109.308 179.943 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -58.27 -49.03 78.54 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.472 1.108 . . . . 0.0 109.29 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.454 HG23 ' O ' ' A' ' 9' ' ' VAL . 54.0 t -57.93 -38.77 68.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.123 . . . . 0.0 109.279 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.48 -42.16 96.05 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.117 . . . . 0.0 109.32 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -67.17 -17.25 64.76 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 0.0 109.305 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -91.41 -17.07 26.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.547 1.155 . . . . 0.0 109.33 179.976 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 3.4 m-70 -121.68 95.73 47.78 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 109.583 179.946 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 134.46 17.86 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.537 1.809 . . . . 0.0 111.006 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -176.2 57.82 0.11 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.48 1.112 . . . . 0.0 111.022 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.664 ' H ' HD12 ' A' ' 20' ' ' LEU . 5.4 mp -51.09 -51.59 51.88 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.518 0.776 . . . . 0.0 109.247 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -71.06 -36.11 64.37 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.535 1.147 . . . . 0.0 111.017 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 1.6 mm-40 -64.15 -49.09 73.48 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.491 0.76 . . . . 0.0 110.243 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 6.6 m-85 -69.65 -40.6 76.39 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.507 1.129 . . . . 0.0 110.937 -179.944 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -65.65 -30.06 70.71 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.128 . . . . 0.0 109.255 -179.946 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -72.55 -49.1 34.97 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.434 1.084 . . . . 0.0 109.302 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 7.8 t -64.32 -29.23 70.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.536 1.147 . . . . 0.0 108.309 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -71.14 -53.2 15.36 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.538 1.149 . . . . 0.0 110.326 179.963 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 55.8 p -61.32 -38.03 85.39 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.129 . . . . 0.0 109.989 -180.0 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -62.22 -49.28 76.4 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.544 1.153 . . . . 0.0 109.609 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -54.66 -51.68 64.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 109.262 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 1.7 t80 -61.82 -34.89 76.75 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.105 . . . . 0.0 110.992 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 32' ' ' MET . . . . . 0.48 ' O ' HG12 ' A' ' 35' ' ' VAL . 2.7 tpp -60.39 -45.68 92.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 0.0 110.979 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 2.3 mtmt -66.06 -47.5 74.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 109.275 -179.957 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -54.5 -53.09 40.67 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.506 1.129 . . . . 0.0 111.022 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 35' ' ' VAL . . . . . 0.605 ' O ' HG12 ' A' ' 39' ' ' VAL . 7.8 p -62.46 -32.89 56.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.472 0.748 . . . . 0.0 109.306 179.965 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -58.8 -48.21 82.07 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.488 1.118 . . . . 0.0 111.002 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 8.1 m -69.54 -36.59 76.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.127 . . . . 0.0 110.395 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 2.1 m-85 -61.23 -56.1 24.47 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.534 1.146 . . . . 0.0 110.964 -179.97 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.605 HG12 ' O ' ' A' ' 35' ' ' VAL . 11.0 p -63.48 -35.35 72.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 109.3 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 96.2 m -82.61 7.35 14.93 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 110.372 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -70.25 -19.1 75.58 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.449 1.093 . . . . 0.0 110.974 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 42' ' ' THR . . . . . 0.619 HG22 ' O ' ' A' ' 42' ' ' THR . 19.7 m -157.81 39.65 0.28 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 0.759 . . . . 0.0 110.449 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -72.31 -20.95 79.51 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.511 1.132 . . . . 0.0 111.023 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -55.18 -46.36 75.8 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 0.757 . . . . 0.0 110.96 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -50.92 -51.31 53.34 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.529 1.143 . . . . 0.0 109.326 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 10.1 m-85 -60.63 -36.45 78.65 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.541 1.15 . . . . 0.0 111.043 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -68.74 -33.94 76.86 Favored Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.518 1.136 . . . . 0.0 111.041 179.953 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -67.77 -49.65 61.3 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.453 0.737 . . . . 0.0 109.274 -179.954 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 1.1 tp-100 -65.93 -33.96 77.02 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.507 1.129 . . . . 0.0 110.311 -179.974 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 1.6 mtp -66.63 -48.17 70.28 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.134 . . . . 0.0 111.024 179.971 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 13.5 t80 -64.43 -36.37 83.94 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.547 1.154 . . . . 0.0 111.037 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 70.9 mt -65.13 -46.44 91.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.515 1.134 . . . . 0.0 109.307 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 4.1 pt20 -77.48 -14.04 59.78 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.5 1.125 . . . . 0.0 110.249 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 1.7 ttm180 -65.2 -9.68 25.41 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.536 1.147 . . . . 0.0 110.311 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -82.76 4.98 22.98 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.487 1.117 . . . . 0.0 109.235 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 56' ' ' PHE . . . . . . . . . . . . . 2.4 m-85 -71.72 145.66 89.95 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.467 1.104 . . . . 0.0 110.965 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 -1.94 11.89 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.513 1.796 . . . . 0.0 110.993 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 58' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -100.45 160.26 27.43 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.505 1.128 . . . . 0.0 111.01 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 59' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 -46.56 0.23 Allowed 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.518 1.799 . . . . 0.0 110.97 -179.983 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 60' ' ' LEU . . . . . 0.526 HD13 HD23 ' A' ' 64' ' ' LEU . 4.3 mm? -114.13 138.15 50.8 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.283 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 61' ' ' GLN . . . . . . . . . . . . . 3.5 mp0 -89.86 157.3 17.96 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.48 1.113 . . . . 0.0 110.284 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 62' ' ' TRP . . . . . 0.787 ' O ' HG23 ' A' ' 66' ' ' VAL . 5.3 t-105 -62.96 -40.92 99.15 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.141 . . . . 0.0 107.973 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 29.6 t -66.93 -50.58 61.92 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 110.029 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 64' ' ' LEU . . . . . 0.526 HD23 HD13 ' A' ' 60' ' ' LEU . 20.7 tp -63.04 -44.24 96.44 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.263 -179.96 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 11.1 tp -60.2 -35.1 74.64 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.534 1.146 . . . . 0.0 109.295 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 66' ' ' VAL . . . . . 0.787 HG23 ' O ' ' A' ' 62' ' ' TRP . 34.2 t -72.2 -34.47 49.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 0.0 109.307 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.29 -29.85 63.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 109.257 -179.962 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 24.8 t -76.86 -53.11 15.57 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.533 1.146 . . . . 0.0 109.292 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 70.0 t -63.0 -50.24 80.36 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.493 1.121 . . . . 0.0 109.308 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 70' ' ' ALA . . . . . 0.642 ' O ' HG12 ' A' ' 74' ' ' VAL . . . -66.97 -33.02 74.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 109.334 179.969 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 71' ' ' GLY . . . . . 0.538 ' HA2' HG12 ' A' ' 74' ' ' VAL . . . -68.93 -34.82 77.75 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.442 1.089 . . . . 0.0 111.047 179.92 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -71.02 -53.06 16.08 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.536 0.786 . . . . 0.0 110.02 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 61.8 t -61.31 -50.42 80.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.104 . . . . 0.0 109.333 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 74' ' ' VAL . . . . . 0.642 HG12 ' O ' ' A' ' 70' ' ' ALA . 4.9 p -62.63 -30.56 49.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 109.325 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 75' ' ' SER . . . . . 0.488 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 1.8 m -65.33 -43.9 89.49 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 110.051 179.936 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 3.3 m-85 -66.18 -51.34 58.64 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.484 1.115 . . . . 0.0 110.994 -179.983 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -60.31 -49.09 82.42 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.487 1.117 . . . . 0.0 111.016 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 78' ' ' VAL . . . . . 0.422 HG12 ' O ' ' A' ' 74' ' ' VAL . 2.9 p -65.79 -30.34 49.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.505 0.768 . . . . 0.0 109.284 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 79' ' ' THR . . . . . 0.475 ' CB ' ' O ' ' A' ' 75' ' ' SER . 1.4 m -68.53 -36.24 78.57 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.511 1.132 . . . . 0.0 110.443 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 23.8 mtt180 -72.38 -44.24 62.8 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.554 1.159 . . . . 0.0 110.271 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 53.5 t -67.57 -39.75 82.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 0.0 109.287 -179.95 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 82' ' ' GLU . . . . . 0.501 ' O ' ' CB ' ' A' ' 86' ' ' CYS . 5.5 tt0 -73.11 -27.9 61.96 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.145 . . . . 0.0 110.307 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -68.85 -51.05 44.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.536 1.148 . . . . 0.0 109.977 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -65.34 -48.92 71.33 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.493 1.121 . . . . 0.0 110.309 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -62.05 -35.8 79.69 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.456 1.097 . . . . 0.0 109.298 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 86' ' ' CYS . . . . . 0.501 ' CB ' ' O ' ' A' ' 82' ' ' GLU . 9.9 t -64.89 -40.86 95.76 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 108.334 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 16.0 m-80 -60.27 -49.92 75.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.54 1.15 . . . . 0.0 109.304 -179.97 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 1.9 m-20 -60.63 -44.78 95.97 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.475 1.109 . . . . 0.0 109.242 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 6.3 tp -57.38 -40.04 77.35 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.495 1.122 . . . . 0.0 109.327 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 90' ' ' TRP . . . . . 0.505 ' CH2' ' HG3' ' A' ' 94' ' ' GLU . 1.5 t-105 -61.11 -48.18 82.87 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.528 1.142 . . . . 0.0 108.039 179.959 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -53.5 -43.01 67.91 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.477 1.111 . . . . 0.0 109.27 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 2.4 m-85 -65.01 -49.3 70.75 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 0.0 111.014 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 93' ' ' LEU . . . . . 0.407 HD22 ' HA ' ' A' ' 93' ' ' LEU . 0.2 OUTLIER -54.82 -39.63 68.72 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 0.0 109.296 -179.985 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 94' ' ' GLU . . . . . 0.505 ' HG3' ' CH2' ' A' ' 90' ' ' TRP . 5.1 tt0 -61.83 -15.39 41.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.425 1.078 . . . . 0.0 110.342 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 92.7 m -95.8 12.74 28.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 110.424 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 73.76 23.75 75.94 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.491 1.12 . . . . 0.0 111.006 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 3.9 tm0? -47.66 173.03 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 0.758 . . . . 0.0 110.267 -179.948 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 98' ' ' LEU . . . . . 0.556 HD23 ' HD2' ' A' ' 99' ' ' PRO . 0.2 OUTLIER -56.09 147.77 43.66 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.119 . . . . 0.0 109.273 179.995 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 99' ' ' PRO . . . . . 0.556 ' HD2' HD23 ' A' ' 98' ' ' LEU . 18.2 Cg_endo -75.07 -162.69 0.16 Allowed 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.543 1.812 . . . . 0.0 110.967 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -146.67 141.13 26.53 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.52 1.137 . . . . 0.0 109.313 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 9.7 t0 -48.77 159.36 0.25 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 0.0 109.301 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 1.3 ttt180 -169.27 121.52 0.75 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 110.292 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 1.2 t -116.23 145.66 42.96 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.53 1.144 . . . . 0.0 109.968 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 3.2 m -155.11 154.58 32.59 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.483 1.115 . . . . 0.0 110.396 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 105' ' ' ASP . . . . . . . . . . . . . 6.9 t0 178.49 149.68 0.23 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 0.0 109.285 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 106' ' ' GLN . . . . . . . . . . . . . 3.6 tm0? 61.16 168.11 0.1 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.497 1.123 . . . . 0.0 110.272 179.961 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 31.6 ttt180 -132.24 119.41 20.79 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.112 . . . . 0.0 110.298 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 24.2 p . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.501 1.125 . . . . 0.0 109.994 -179.996 . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.286 0 CA-C-O 120.472 0.177 . . . . 0.0 110.992 . . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 15.4 m -100.96 144.88 12.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.511 1.132 . . . . 0.0 109.328 179.957 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 1.9 t-20 -124.46 -56.09 1.62 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.533 1.146 . . . . 0.0 109.273 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -131.72 72.05 1.49 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.52 1.138 . . . . 0.0 109.312 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -160.43 -85.82 0.06 OUTLIER Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.521 1.138 . . . . 0.0 111.022 -179.955 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 2.6 mm? -63.3 -37.67 88.16 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.54 0.788 . . . . 0.0 109.318 179.971 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 31.5 p -68.12 -42.17 80.62 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.559 1.162 . . . . 0.0 110.037 179.983 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 5.5 ttt180 -63.58 -35.96 82.24 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.529 1.143 . . . . 0.0 110.289 179.963 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.762 ' O ' HG23 ' A' ' 13' ' ' VAL . 3.3 t -71.11 -39.26 73.92 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.528 1.143 . . . . 0.0 109.312 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 2.0 t70 -68.16 -32.06 72.06 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.511 1.132 . . . . 0.0 109.315 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 10.0 t0 -68.32 -55.91 10.42 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.438 1.086 . . . . 0.0 109.262 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -56.48 -47.93 78.21 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 109.307 179.962 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.762 HG23 ' O ' ' A' ' 9' ' ' VAL . 76.5 t -57.57 -39.0 67.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.468 1.105 . . . . 0.0 109.307 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -63.91 -39.33 93.93 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.55 1.156 . . . . 0.0 109.326 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -67.68 -29.03 68.21 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.128 . . . . 0.0 109.329 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 30.6 mttm -85.72 -32.46 21.9 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.099 . . . . 0.0 109.316 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 17' ' ' HIS . . . . . 0.423 ' N ' ' O ' ' A' ' 13' ' ' VAL . 0.3 OUTLIER -130.87 93.25 31.72 Favored Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.513 1.133 . . . . 0.0 109.582 -179.955 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 142.08 27.57 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.487 1.783 . . . . 0.0 111.024 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -164.37 -69.03 0.02 OUTLIER Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.481 1.113 . . . . 0.0 111.053 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 1.7 tp -85.04 -58.97 2.48 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.501 0.765 . . . . 0.0 109.267 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 21' ' ' GLY . . . . . 0.591 ' HA3' HD11 ' A' ' 93' ' ' LEU . . . -54.48 -34.94 55.57 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.52 1.138 . . . . 0.0 110.974 -179.953 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -66.75 -39.84 88.05 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.492 0.76 . . . . 0.0 110.277 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 29.1 t80 -71.08 -42.54 69.23 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.456 1.097 . . . . 0.0 111.005 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 24' ' ' ALA . . . . . 0.514 ' HB1' ' HG3' ' A' ' 99' ' ' PRO . . . -64.41 -51.83 61.21 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 109.31 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -62.96 -39.56 95.03 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.528 1.142 . . . . 0.0 109.283 -179.969 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 43.5 t -65.48 -29.0 69.61 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.493 1.121 . . . . 0.0 108.277 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -69.64 -55.31 10.39 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 110.314 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 28' ' ' SER . . . . . 0.518 ' HB3' HD21 ' A' ' 89' ' ' LEU . 37.5 t -58.38 -36.1 72.99 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.469 1.105 . . . . 0.0 110.0 179.965 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -67.37 -43.78 80.56 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.565 -179.956 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -56.5 -48.44 77.18 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.457 1.098 . . . . 0.0 109.245 -179.947 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 9.4 t80 -59.09 -49.53 77.52 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.51 1.131 . . . . 0.0 110.963 -179.969 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 32' ' ' MET . . . . . 0.495 ' O ' HG12 ' A' ' 35' ' ' VAL . 7.8 tmm? -58.53 -40.94 84.32 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.553 1.158 . . . . 0.0 111.034 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 29.1 mttt -65.72 -41.38 92.34 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.478 1.112 . . . . 0.0 109.299 179.97 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -56.72 -53.16 45.97 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.482 1.114 . . . . 0.0 110.95 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 35' ' ' VAL . . . . . 0.495 HG12 ' O ' ' A' ' 32' ' ' MET . 12.2 p -61.34 -37.4 77.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.511 0.771 . . . . 0.0 109.333 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 36' ' ' PHE . . . . . 0.556 ' CE1' HG13 ' A' ' 74' ' ' VAL . 0.3 OUTLIER -59.71 -48.01 83.36 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.491 1.119 . . . . 0.0 110.994 -179.997 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 18.5 m -64.82 -36.64 84.97 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.478 1.111 . . . . 0.0 110.406 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 2.0 t80 -64.53 -37.17 86.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.493 1.121 . . . . 0.0 110.985 -179.974 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.414 HG23 ' O ' ' A' ' 35' ' ' VAL . 58.1 t -74.08 -35.69 42.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.548 1.155 . . . . 0.0 109.273 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 40' ' ' THR . . . . . 0.406 HG22 ' O ' ' A' ' 40' ' ' THR . 78.8 m -82.16 7.08 14.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.147 . . . . 0.0 110.432 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -70.0 -12.68 68.64 Favored Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.48 1.112 . . . . 0.0 111.017 -179.963 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 42' ' ' THR . . . . . 0.558 HG22 ' O ' ' A' ' 42' ' ' THR . 42.9 m -88.89 40.39 0.97 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.458 0.74 . . . . 0.0 110.411 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 43' ' ' GLY . . . . . 0.438 ' O ' ' N ' ' A' ' 46' ' ' PHE . . . -70.81 -23.63 77.73 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.536 1.147 . . . . 0.0 111.023 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 44' ' ' MET . . . . . 0.405 ' C ' ' O ' ' A' ' 43' ' ' GLY . 0.0 OUTLIER -37.13 -49.09 0.87 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 0.756 . . . . 0.0 111.009 179.951 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -56.12 -49.8 72.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 109.339 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 46' ' ' PHE . . . . . 0.438 ' N ' ' O ' ' A' ' 43' ' ' GLY . 78.2 m-85 -62.82 -30.4 71.46 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.447 1.092 . . . . 0.0 110.935 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -64.1 -54.07 32.71 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.503 1.127 . . . . 0.0 110.974 -179.957 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -59.71 -48.38 81.92 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.508 0.77 . . . . 0.0 109.265 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 1.6 tt0 -55.85 -48.28 75.79 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.452 1.095 . . . . 0.0 110.284 -179.957 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 50' ' ' MET . . . . . 0.4 ' SD ' ' O ' ' A' ' 46' ' ' PHE . 0.0 OUTLIER -61.48 -43.84 98.14 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.537 1.148 . . . . 0.0 110.997 -179.983 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -56.16 -42.44 77.04 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 0.0 111.0 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 42.7 mt -69.53 -36.72 72.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.505 1.128 . . . . 0.0 109.252 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -73.0 -18.68 61.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.131 . . . . 0.0 110.299 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -71.8 -4.64 28.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.119 . . . . 0.0 110.34 179.971 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 19.0 mttt -82.78 -10.83 58.69 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.455 1.097 . . . . 0.0 109.285 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 56' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -94.64 135.73 23.71 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 0.0 111.003 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.06 81.75 2.16 Favored 'Trans proline' 0 C--N 1.361 1.194 0 O-C-N 124.462 1.77 . . . . 0.0 111.003 -179.973 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 58' ' ' TYR . . . . . 0.563 ' CD2' ' HD2' ' A' ' 59' ' ' PRO . 0.2 OUTLIER -114.37 152.74 46.32 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.501 1.125 . . . . 0.0 110.997 -179.999 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 59' ' ' PRO . . . . . 0.563 ' HD2' ' CD2' ' A' ' 58' ' ' TYR . 18.4 Cg_endo -74.99 -27.83 9.71 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.556 1.819 . . . . 0.0 111.007 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 2.5 mm? -85.81 144.23 27.84 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.438 1.087 . . . . 0.0 109.282 -179.957 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 61' ' ' GLN . . . . . 0.494 ' O ' ' CB ' ' A' ' 65' ' ' LEU . 1.8 tt0 -87.62 159.58 18.5 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 0.0 110.303 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 62' ' ' TRP . . . . . . . . . . . . . 49.9 p-90 -69.69 -34.28 73.72 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.485 1.115 . . . . 0.0 107.999 -179.963 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 63' ' ' SER . . . . . 0.429 ' O ' ' CB ' ' A' ' 67' ' ' ALA . 16.7 t -71.98 -45.09 62.26 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 110.042 179.944 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 64' ' ' LEU . . . . . 0.543 HD13 HG23 ' A' ' 68' ' ' VAL . 0.2 OUTLIER -74.16 -32.66 63.2 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 0.0 109.257 -179.965 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 65' ' ' LEU . . . . . 0.494 ' CB ' ' O ' ' A' ' 61' ' ' GLN . 1.7 tp -70.34 -46.21 64.61 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.538 1.149 . . . . 0.0 109.312 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 66' ' ' VAL . . . . . 0.605 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 2.2 p -72.28 -33.06 44.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 0.0 109.318 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 67' ' ' ALA . . . . . 0.429 ' CB ' ' O ' ' A' ' 63' ' ' SER . . . -73.32 -29.82 62.94 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.499 1.124 . . . . 0.0 109.284 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 68' ' ' VAL . . . . . 0.543 HG23 HD13 ' A' ' 64' ' ' LEU . 3.0 t -78.14 -52.63 15.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.527 1.142 . . . . 0.0 109.253 -179.947 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 77.6 t -62.97 -50.23 80.43 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.543 1.152 . . . . 0.0 109.284 -179.968 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 70' ' ' ALA . . . . . 0.605 ' HB3' ' O ' ' A' ' 66' ' ' VAL . . . -69.3 -31.71 70.38 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.514 1.134 . . . . 0.0 109.308 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . -65.61 -45.35 89.92 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.495 1.122 . . . . 0.0 110.949 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -69.33 -47.63 63.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.447 0.734 . . . . 0.0 110.007 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 25.1 t -57.77 -48.55 83.35 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.492 1.12 . . . . 0.0 109.303 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 74' ' ' VAL . . . . . 0.592 ' O ' HG12 ' A' ' 78' ' ' VAL . 19.0 t -67.72 -30.69 49.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.529 1.143 . . . . 0.0 109.268 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 75' ' ' SER . . . . . 0.498 ' O ' ' CB ' ' A' ' 79' ' ' THR . 2.8 t -64.9 -49.07 71.89 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 1.124 . . . . 0.0 110.024 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 0.9 OUTLIER -67.05 -51.07 59.22 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.111 . . . . 0.0 110.975 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -57.65 -49.15 76.3 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.495 1.122 . . . . 0.0 110.977 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 78' ' ' VAL . . . . . 0.592 HG12 ' O ' ' A' ' 74' ' ' VAL . 2.5 p -69.92 -24.36 26.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.558 0.799 . . . . 0.0 109.305 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 79' ' ' THR . . . . . 0.51 ' O ' ' CB ' ' A' ' 83' ' ' SER . 1.1 m -70.78 -36.6 73.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.467 1.105 . . . . 0.0 110.418 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 4.2 ttt180 -76.84 -44.18 33.35 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 110.286 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 92.8 t -66.9 -43.03 89.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.13 . . . . 0.0 109.287 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 82' ' ' GLU . . . . . 0.502 ' O ' ' CB ' ' A' ' 86' ' ' CYS . 0.0 OUTLIER -74.23 -28.42 61.23 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.53 1.144 . . . . 0.0 110.251 -179.97 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 83' ' ' SER . . . . . 0.51 ' CB ' ' O ' ' A' ' 79' ' ' THR . 2.7 t -66.01 -48.49 70.97 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 110.013 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -70.17 -49.92 45.57 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.454 1.096 . . . . 0.0 110.314 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 85' ' ' LYS . . . . . 0.561 ' O ' HD13 ' A' ' 89' ' ' LEU . 8.0 mttp -59.77 -32.5 70.65 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 109.352 179.938 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 86' ' ' CYS . . . . . 0.502 ' CB ' ' O ' ' A' ' 82' ' ' GLU . 15.7 t -70.98 -41.66 70.7 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.135 . . . . 0.0 108.3 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 21.0 t-20 -56.89 -49.07 76.65 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.476 1.11 . . . . 0.0 109.354 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 8.5 m-20 -68.52 -41.07 80.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 0.0 109.275 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 89' ' ' LEU . . . . . 0.561 HD13 ' O ' ' A' ' 85' ' ' LYS . 2.1 mp -56.03 -40.12 72.96 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.577 1.173 . . . . 0.0 109.318 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -69.86 -43.12 72.54 Favored 'General case' 0 C--N 1.325 -0.473 0 N-CA-C 108.007 -1.108 . . . . 0.0 108.007 179.953 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -54.63 -42.56 71.37 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 1.124 . . . . 0.0 109.329 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 92' ' ' PHE . . . . . 0.43 ' O ' ' N ' ' A' ' 96' ' ' GLY . 7.1 m-85 -74.3 -42.52 59.39 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 111.011 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 93' ' ' LEU . . . . . 0.591 HD11 ' HA3' ' A' ' 21' ' ' GLY . 0.6 OUTLIER -57.75 -35.51 70.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.48 1.113 . . . . 0.0 109.295 -179.987 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 3.4 tt0 -52.19 -33.94 43.05 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.504 1.128 . . . . 0.0 110.257 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 95' ' ' THR . . . . . 0.446 ' CG2' ' HB2' ' A' ' 97' ' ' GLN . 8.3 t -107.66 -15.73 14.51 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.481 1.113 . . . . 0.0 110.396 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 96' ' ' GLY . . . . . 0.43 ' N ' ' O ' ' A' ' 92' ' ' PHE . . . 83.44 22.93 55.54 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.474 1.109 . . . . 0.0 110.986 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 97' ' ' GLN . . . . . 0.446 ' HB2' ' CG2' ' A' ' 95' ' ' THR . 3.8 tt0 -73.54 146.99 44.39 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.518 0.776 . . . . 0.0 110.284 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -67.5 149.35 98.39 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.142 . . . . 0.0 109.298 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 99' ' ' PRO . . . . . 0.514 ' HG3' ' HB1' ' A' ' 24' ' ' ALA . 18.1 Cg_endo -75.0 173.18 14.95 Favored 'Trans proline' 0 C--N 1.359 1.13 0 O-C-N 124.519 1.799 . . . . 0.0 110.989 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -68.03 131.03 44.72 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.141 . . . . 0.0 109.271 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 13.3 t0 69.94 170.39 0.31 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.126 . . . . 0.0 109.318 -179.975 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -178.12 167.35 1.99 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.504 1.128 . . . . 0.0 110.252 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 63.29 159.95 0.09 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 1.139 . . . . 0.0 109.954 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 19.2 m 60.68 106.36 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.556 1.16 . . . . 0.0 110.385 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 105' ' ' ASP . . . . . . . . . . . . . 26.7 t0 -167.0 102.56 0.54 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 109.273 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 106' ' ' GLN . . . . . . . . . . . . . 18.7 mm-40 -75.79 156.64 34.34 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 110.283 179.983 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -165.13 137.05 4.24 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.138 . . . . 0.0 110.271 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 45.1 t . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 110.041 179.989 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 4.1 m . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.978 -0.379 . . . . 0.0 109.978 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 4.8 mtp180 -69.82 -31.15 68.89 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 110.297 179.953 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . 0.824 ' O ' HG23 ' A' ' 13' ' ' VAL . 78.1 t -67.55 -45.92 84.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.531 1.144 . . . . 0.0 109.287 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -65.55 -39.59 91.88 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.516 1.135 . . . . 0.0 109.308 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -64.16 -45.76 87.03 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.444 1.09 . . . . 0.0 109.285 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -58.47 -42.37 87.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.462 1.101 . . . . 0.0 109.304 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . 0.824 HG23 ' O ' ' A' ' 9' ' ' VAL . 90.1 t -63.0 -42.68 97.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 109.274 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -58.87 -40.99 86.01 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.512 1.133 . . . . 0.0 109.298 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -65.59 -21.94 66.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.141 . . . . 0.0 109.289 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.441 1.088 . . . . 0.0 109.302 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 108.3 -1.0 . . . . 0.0 108.3 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 4.5 tp60 -71.95 -55.11 8.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.441 1.088 . . . . 0.0 110.272 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 91.7 p -64.63 -26.14 68.26 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 110.028 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 1.8 t-80 -71.36 -48.86 47.54 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.482 1.114 . . . . 0.0 109.612 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -58.8 -52.03 67.46 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.462 1.101 . . . . 0.0 109.27 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 31' ' ' PHE . . . . . 0.594 ' O ' HG23 ' A' ' 35' ' ' VAL . 17.7 t80 -57.64 -45.72 85.1 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.484 1.115 . . . . 0.0 110.958 -179.961 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 32' ' ' MET . . . . . . . . . . . . . 25.9 ttt -64.82 -31.07 72.13 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.521 1.138 . . . . 0.0 110.98 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 2.6 tttp -66.77 -48.95 67.48 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 0.0 109.306 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -62.04 -41.07 99.66 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.505 1.128 . . . . 0.0 110.995 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . 0.594 HG23 ' O ' ' A' ' 31' ' ' PHE . 86.5 t -64.61 -37.43 80.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.488 0.757 . . . . 0.0 109.289 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 36' ' ' PHE . . . . . 0.403 ' HA ' HG12 ' A' ' 39' ' ' VAL . 16.3 t80 -66.47 -40.39 89.33 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.121 . . . . 0.0 111.037 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 37' ' ' THR . . . . . 0.424 ' HA ' HG22 ' A' ' 40' ' ' THR . 3.5 p -68.73 -35.63 77.37 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 110.38 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 44.9 t80 -71.49 -53.95 12.21 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.534 1.146 . . . . 0.0 110.981 -179.954 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 0.44 HG12 ' O ' ' A' ' 35' ' ' VAL . 13.6 p -55.81 -42.1 68.99 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.484 1.115 . . . . 0.0 109.315 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 40' ' ' THR . . . . . 0.424 HG22 ' HA ' ' A' ' 37' ' ' THR . 1.6 t . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 110.403 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.021 0 N-CA-C 110.985 -0.846 . . . . 0.0 110.985 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -40.95 -49.1 3.25 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 0.766 . . . . 0.0 110.995 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -52.16 -51.08 60.19 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.532 1.145 . . . . 0.0 109.284 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 1.9 m-85 -62.7 -28.74 70.15 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.458 1.099 . . . . 0.0 111.029 180.0 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -66.26 -46.8 76.5 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.495 1.122 . . . . 0.0 111.005 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 13.0 tp -65.51 -49.11 70.2 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.521 0.777 . . . . 0.0 109.296 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 49' ' ' GLN . . . . . 0.468 ' O ' HG22 ' A' ' 52' ' ' ILE . 0.0 OUTLIER -58.49 -36.7 74.18 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.466 1.104 . . . . 0.0 110.341 179.998 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 2.5 ttt -67.01 -47.03 72.7 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.526 1.141 . . . . 0.0 111.021 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 53.6 t80 -58.03 -43.2 86.65 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.514 1.133 . . . . 0.0 110.987 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 52' ' ' ILE . . . . . 0.487 HD13 ' O ' ' A' ' 52' ' ' ILE . 0.1 OUTLIER -74.02 -31.1 29.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.136 . . . . 0.0 109.346 179.969 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 53' ' ' GLN . . . . . 0.411 ' NE2' ' HB3' ' A' ' 62' ' ' TRP . 24.0 mm-40 -73.92 -21.15 60.16 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.138 . . . . 0.0 110.281 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 3.0 ttt85 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.466 1.104 . . . . 0.0 110.281 179.989 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 62' ' ' TRP . . . . . 0.411 ' HB3' ' NE2' ' A' ' 53' ' ' GLN . 22.0 t90 . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 108.012 -1.107 . . . . 0.0 108.012 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -71.94 -38.47 69.81 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 110.019 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 64' ' ' LEU . . . . . 0.811 ' O ' HG23 ' A' ' 68' ' ' VAL . 16.5 tp -73.85 -35.39 64.79 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 109.309 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -69.2 -43.72 73.57 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 0.0 109.271 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 66' ' ' VAL . . . . . 0.599 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 0.8 OUTLIER -72.17 -33.34 46.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.531 1.144 . . . . 0.0 109.296 -179.982 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.31 -29.66 62.85 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.105 . . . . 0.0 109.289 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 68' ' ' VAL . . . . . 0.811 HG23 ' O ' ' A' ' 64' ' ' LEU . 36.6 t -77.62 -52.65 15.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.515 1.134 . . . . 0.0 109.308 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 19.9 t -63.27 -50.34 79.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 109.273 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 70' ' ' ALA . . . . . 0.638 ' O ' HG23 ' A' ' 74' ' ' VAL . . . -68.06 -32.88 73.54 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.148 . . . . 0.0 109.317 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 71' ' ' GLY . . . . . 0.483 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -68.7 -35.13 79.71 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.482 1.114 . . . . 0.0 111.012 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -71.55 -53.12 14.85 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.465 0.744 . . . . 0.0 109.973 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 93.8 t -60.81 -51.92 67.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.457 1.098 . . . . 0.0 109.275 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 74' ' ' VAL . . . . . 0.638 HG23 ' O ' ' A' ' 70' ' ' ALA . 85.6 t -60.42 -34.31 57.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.482 1.114 . . . . 0.0 109.269 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 75' ' ' SER . . . . . 0.483 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 2.3 m -62.5 -42.55 99.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 110.037 179.952 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 4.6 m-85 -64.96 -51.21 63.05 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 0.0 111.0 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 77' ' ' GLY . . . . . 0.476 ' O ' HG12 ' A' ' 81' ' ' VAL . . . -58.91 -49.32 79.41 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.454 1.096 . . . . 0.0 110.981 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 78' ' ' VAL . . . . . 0.494 ' O ' ' CG ' ' A' ' 82' ' ' GLU . 0.3 OUTLIER -62.83 -31.1 51.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.521 0.777 . . . . 0.0 109.313 -179.99 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 79' ' ' THR . . . . . 0.42 ' O ' ' CB ' ' A' ' 83' ' ' SER . 1.0 OUTLIER -72.91 -30.41 63.89 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.471 1.107 . . . . 0.0 110.381 -179.993 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 1.1 mmt85 -72.72 -44.31 61.87 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.122 . . . . 0.0 110.247 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 81' ' ' VAL . . . . . 0.476 HG12 ' O ' ' A' ' 77' ' ' GLY . 4.4 p -75.51 -35.35 31.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.464 1.103 . . . . 0.0 109.294 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 82' ' ' GLU . . . . . 0.507 ' O ' ' CB ' ' A' ' 86' ' ' CYS . 5.9 mm-40 -73.62 -30.97 63.29 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.534 1.146 . . . . 0.0 110.283 -179.958 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . 0.42 ' CB ' ' O ' ' A' ' 79' ' ' THR . 8.9 m -75.83 -42.21 50.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.131 . . . . 0.0 110.026 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 11.2 tt0 -66.08 -42.47 89.32 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.475 1.109 . . . . 0.0 110.285 -179.958 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -74.03 -46.05 45.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.445 1.091 . . . . 0.0 109.249 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 86' ' ' CYS . . . . . 0.507 ' CB ' ' O ' ' A' ' 82' ' ' GLU . 44.1 t -59.98 -31.91 70.34 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.492 1.12 . . . . 0.0 108.313 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 36.3 t30 -70.82 -50.09 39.28 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.116 . . . . 0.0 109.305 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 88' ' ' ASN . . . . . 0.435 ' O ' ' CD2' ' A' ' 92' ' ' PHE . 57.0 m-20 -60.53 -33.92 73.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.287 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -73.63 -34.12 64.84 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.527 1.142 . . . . 0.0 109.311 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 3.0 t-105 -64.8 -41.23 95.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 107.996 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -68.4 -44.37 75.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.461 1.1 . . . . 0.0 109.281 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 92' ' ' PHE . . . . . 0.435 ' CD2' ' O ' ' A' ' 88' ' ' ASN . 6.4 m-85 -59.51 -44.89 93.01 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.12 . . . . 0.0 110.982 -179.97 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.508 1.13 . . . . 0.0 109.257 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 6.8 t . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 110.009 -0.367 . . . . 0.0 110.009 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 15.7 ptt180 -64.46 -41.03 96.76 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.571 1.169 . . . . 0.0 110.306 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . 0.401 ' O ' HG12 ' A' ' 13' ' ' VAL . 9.3 p -74.72 -29.65 23.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 109.282 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . 0.422 ' O ' ' HB2' ' A' ' 14' ' ' ALA . 0.3 OUTLIER -71.02 -33.65 70.54 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.54 1.15 . . . . 0.0 109.297 -179.969 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 20.5 t0 -79.97 -36.21 36.41 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.483 1.114 . . . . 0.0 109.304 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -66.52 -43.91 83.92 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.49 1.119 . . . . 0.0 109.298 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . 0.401 HG12 ' O ' ' A' ' 9' ' ' VAL . 10.0 p -73.1 -40.54 58.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.133 . . . . 0.0 109.31 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.422 ' HB2' ' O ' ' A' ' 10' ' ' ASP . . . -61.72 -35.56 78.41 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.136 . . . . 0.0 109.26 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -74.89 -20.82 59.56 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 109.318 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 27.4 tttp . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.538 1.148 . . . . 0.0 109.285 179.98 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 39.0 t . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 108.271 -1.011 . . . . 0.0 108.271 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 3.0 tp-100 -74.11 -44.35 54.17 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.511 1.132 . . . . 0.0 110.308 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 28' ' ' SER . . . . . 0.403 ' O ' ' CB ' ' A' ' 32' ' ' MET . 60.4 p -69.18 -27.94 65.97 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.466 1.104 . . . . 0.0 110.001 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 0.9 OUTLIER -73.86 -48.39 31.45 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.119 . . . . 0.0 109.596 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -57.8 -51.38 69.83 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.485 1.116 . . . . 0.0 109.32 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 2.0 t80 -63.53 -45.2 91.69 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.505 1.128 . . . . 0.0 110.998 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 32' ' ' MET . . . . . 0.503 ' O ' ' CD1' ' A' ' 36' ' ' PHE . 19.0 ttm -60.12 -34.37 73.41 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.49 1.119 . . . . 0.0 111.025 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . 0.821 ' O ' HG23 ' A' ' 37' ' ' THR . 3.7 mttp -70.18 -46.77 63.92 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 0.0 109.289 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -59.89 -52.98 49.63 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.518 1.136 . . . . 0.0 110.998 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 0.7 OUTLIER -60.98 -36.52 72.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.522 0.778 . . . . 0.0 109.3 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 36' ' ' PHE . . . . . 0.503 ' CD1' ' O ' ' A' ' 32' ' ' MET . 1.4 m-85 -59.13 -47.97 83.31 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.525 1.14 . . . . 0.0 110.975 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 37' ' ' THR . . . . . 0.821 HG23 ' O ' ' A' ' 33' ' ' LYS . 67.1 p -66.65 -35.96 81.41 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 110.398 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 1.9 t80 -66.82 -41.37 87.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.501 1.126 . . . . 0.0 111.023 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 22.8 t -73.59 -30.02 28.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 109.311 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 0.0 110.397 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.972 0 N-CA-C 111.018 -0.833 . . . . 0.0 111.018 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 6.1 mtt -52.05 -44.7 64.39 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.484 0.756 . . . . 0.0 110.988 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -53.76 -49.61 67.84 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.433 1.083 . . . . 0.0 109.283 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 14.9 m-85 -60.09 -39.5 86.35 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.493 1.121 . . . . 0.0 110.979 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -57.45 -50.39 65.38 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.559 1.162 . . . . 0.0 111.003 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -59.88 -48.99 79.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.474 0.75 . . . . 0.0 109.337 179.957 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 49' ' ' GLN . . . . . 0.55 ' HB3' HD13 ' A' ' 64' ' ' LEU . 0.2 OUTLIER -58.18 -33.69 69.52 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.495 1.122 . . . . 0.0 110.33 179.955 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -69.68 -40.31 76.45 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.5 1.125 . . . . 0.0 111.035 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 4.0 t80 -63.97 -47.03 81.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.13 . . . . 0.0 111.024 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 1.8 tp -71.12 -39.71 74.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 109.305 179.972 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 1.6 tt0 -62.52 -32.21 73.11 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.142 . . . . 0.0 110.301 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 5.1 mtt180 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.129 . . . . 0.0 110.295 -179.975 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 62' ' ' TRP . . . . . 0.548 ' O ' HG23 ' A' ' 66' ' ' VAL . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 107.945 -1.132 . . . . 0.0 107.945 . . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -69.81 -47.56 62.34 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.454 1.096 . . . . 0.0 110.035 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 64' ' ' LEU . . . . . 0.618 ' O ' HG23 ' A' ' 68' ' ' VAL . 0.2 OUTLIER -69.09 -40.88 78.13 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 0.0 109.327 179.945 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -65.44 -37.41 86.81 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.536 1.148 . . . . 0.0 109.268 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 66' ' ' VAL . . . . . 0.554 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 5.2 t -72.02 -33.62 47.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 109.28 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.19 -30.02 63.23 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.454 1.096 . . . . 0.0 109.282 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 68' ' ' VAL . . . . . 0.618 HG23 ' O ' ' A' ' 64' ' ' LEU . 50.9 t -76.95 -53.13 15.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.503 1.127 . . . . 0.0 109.26 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 77.8 t -62.68 -50.04 81.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.473 1.108 . . . . 0.0 109.273 -179.937 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 70' ' ' ALA . . . . . 0.641 ' O ' HG23 ' A' ' 74' ' ' VAL . . . -66.87 -33.87 76.54 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 0.0 109.274 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 71' ' ' GLY . . . . . 0.49 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -68.82 -32.25 73.73 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.541 1.151 . . . . 0.0 111.042 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -73.15 -53.04 11.99 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.54 0.788 . . . . 0.0 109.98 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 57.1 t -62.09 -43.99 98.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.326 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 74' ' ' VAL . . . . . 0.641 HG23 ' O ' ' A' ' 70' ' ' ALA . 69.7 t -68.69 -30.86 48.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 109.312 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 75' ' ' SER . . . . . 0.49 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 2.5 m -67.28 -44.97 77.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.436 1.085 . . . . 0.0 109.979 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 4.2 m-85 -64.69 -51.09 64.32 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.499 1.124 . . . . 0.0 111.007 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 77' ' ' GLY . . . . . 0.498 ' O ' HG12 ' A' ' 81' ' ' VAL . . . -61.63 -49.03 80.81 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.533 1.146 . . . . 0.0 111.008 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 78' ' ' VAL . . . . . 0.55 HG23 ' O ' ' A' ' 74' ' ' VAL . 71.0 t -64.37 -29.35 47.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.508 0.769 . . . . 0.0 109.286 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 79' ' ' THR . . . . . 0.458 ' CB ' ' O ' ' A' ' 75' ' ' SER . 3.1 m -75.01 -30.46 61.14 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.533 1.146 . . . . 0.0 110.389 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 6.5 mmt180 -73.62 -44.07 57.99 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.501 1.126 . . . . 0.0 110.315 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 81' ' ' VAL . . . . . 0.498 HG12 ' O ' ' A' ' 77' ' ' GLY . 7.6 p -76.65 -34.03 23.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.502 1.126 . . . . 0.0 109.242 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 82' ' ' GLU . . . . . 0.499 ' CB ' ' O ' ' A' ' 78' ' ' VAL . 3.7 tt0 -73.68 -36.44 65.3 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.463 1.102 . . . . 0.0 110.278 -179.959 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . 0.411 ' CB ' ' O ' ' A' ' 79' ' ' THR . 18.0 m -71.45 -46.04 61.05 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.529 1.143 . . . . 0.0 109.984 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -63.32 -42.3 98.99 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.111 . . . . 0.0 110.268 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.01 -27.71 61.09 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.124 . . . . 0.0 109.283 -179.947 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 86' ' ' CYS . . . . . 0.551 ' HB3' ' CZ2' ' A' ' 90' ' ' TRP . 1.9 m -72.32 -38.75 68.61 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.476 1.11 . . . . 0.0 108.283 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 6.7 t-20 -69.12 -48.3 62.87 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.15 . . . . 0.0 109.312 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -62.49 -40.92 98.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.434 1.084 . . . . 0.0 109.277 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 89' ' ' LEU . . . . . 0.432 HD23 ' C ' ' A' ' 89' ' ' LEU . 9.5 tt -62.56 -46.97 85.92 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.483 1.114 . . . . 0.0 109.325 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 90' ' ' TRP . . . . . 0.551 ' CZ2' ' HB3' ' A' ' 86' ' ' CYS . 28.4 m0 -62.43 -37.68 86.78 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.534 1.146 . . . . 0.0 107.993 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -61.61 -39.56 91.7 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.433 1.083 . . . . 0.0 109.309 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 19.1 m-85 -75.03 -34.37 61.88 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.466 1.104 . . . . 0.0 110.963 -179.97 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 2.5 mt . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.135 . . . . 0.0 109.32 -179.987 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 33.9 m . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 110.009 -0.367 . . . . 0.0 110.009 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 16.6 ptt180 -64.79 -41.13 96.06 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.131 . . . . 0.0 110.303 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 57.3 t -64.2 -44.22 97.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.593 1.183 . . . . 0.0 109.309 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 38.0 t0 -64.93 -37.97 89.4 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.477 1.111 . . . . 0.0 109.307 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -63.32 -50.9 68.22 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 0.0 109.311 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -52.79 -51.39 60.92 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.129 . . . . 0.0 109.285 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 69.8 t -58.16 -40.56 77.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.479 1.112 . . . . 0.0 109.317 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -61.24 -39.99 92.36 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.491 1.119 . . . . 0.0 109.274 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -67.43 -22.67 65.51 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 109.327 179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 20.3 mttm . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 109.29 179.992 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 1.8 t . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 108.315 -0.994 . . . . 0.0 108.315 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -72.19 -39.02 68.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.116 . . . . 0.0 110.288 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -68.0 -40.02 83.11 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.535 1.147 . . . . 0.0 110.022 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -65.92 -49.06 69.33 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.133 . . . . 0.0 109.622 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -63.58 -40.13 96.17 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.545 1.153 . . . . 0.0 109.314 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 86.9 t80 -67.25 -34.88 78.38 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.542 1.151 . . . . 0.0 111.042 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 32' ' ' MET . . . . . 0.501 ' O ' ' CB ' ' A' ' 36' ' ' PHE . 2.1 mtt -69.43 -39.68 77.69 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.518 1.136 . . . . 0.0 111.049 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.38 -46.72 66.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.117 . . . . 0.0 109.32 179.927 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 34' ' ' GLY . . . . . 0.602 ' O ' HG22 ' A' ' 37' ' ' THR . . . -62.86 -50.46 63.59 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.545 1.153 . . . . 0.0 111.027 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 0.8 OUTLIER -65.93 -29.87 48.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.5 0.764 . . . . 0.0 109.296 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 36' ' ' PHE . . . . . 0.501 ' CB ' ' O ' ' A' ' 32' ' ' MET . 2.1 t80 -66.73 -46.69 74.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.11 . . . . 0.0 110.968 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 37' ' ' THR . . . . . 0.602 HG22 ' O ' ' A' ' 34' ' ' GLY . 5.6 t -69.37 -33.93 73.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 0.0 110.416 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -71.87 -42.63 66.6 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.456 1.098 . . . . 0.0 111.012 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 0.6 OUTLIER -71.43 -29.92 37.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.466 1.104 . . . . 0.0 109.296 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 6.9 m . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 0.0 110.435 179.967 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 43' ' ' GLY . . . . . 0.425 ' O ' ' N ' ' A' ' 46' ' ' PHE . . . . . . . . 0 CA--C 1.53 0.974 0 N-CA-C 110.978 -0.849 . . . . 0.0 110.978 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -37.1 -48.54 0.82 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 0.763 . . . . 0.0 110.969 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -56.94 -51.04 70.74 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.473 1.108 . . . . 0.0 109.276 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . 0.425 ' N ' ' O ' ' A' ' 43' ' ' GLY . 54.6 m-85 -60.97 -31.35 70.93 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.551 1.157 . . . . 0.0 110.997 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -63.86 -54.0 33.87 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.462 1.101 . . . . 0.0 110.961 -179.916 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 16.6 tp -58.48 -47.75 83.03 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.448 0.734 . . . . 0.0 109.335 179.955 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 49' ' ' GLN . . . . . 0.488 ' O ' HG22 ' A' ' 52' ' ' ILE . 28.3 mt-30 -56.32 -41.5 76.13 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.51 1.131 . . . . 0.0 110.32 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -68.66 -34.6 75.98 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.423 1.077 . . . . 0.0 110.98 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 24.9 t80 -65.02 -41.28 95.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.54 1.15 . . . . 0.0 111.003 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 52' ' ' ILE . . . . . 0.488 HG22 ' O ' ' A' ' 49' ' ' GLN . 0.7 OUTLIER -74.07 -34.8 39.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.54 1.15 . . . . 0.0 109.358 179.935 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -77.19 -17.69 58.33 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.493 1.121 . . . . 0.0 110.35 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.107 . . . . 0.0 110.305 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 62' ' ' TRP . . . . . 0.776 ' O ' HG23 ' A' ' 66' ' ' VAL . 20.6 t-105 . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 107.999 -1.111 . . . . 0.0 107.999 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 38.4 m -64.94 -46.55 81.12 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.455 1.097 . . . . 0.0 109.981 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 64' ' ' LEU . . . . . 0.813 ' O ' HG23 ' A' ' 68' ' ' VAL . 3.1 mt -68.32 -38.34 81.47 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.507 1.13 . . . . 0.0 109.333 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 8.8 tt -65.36 -37.85 88.31 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.486 1.117 . . . . 0.0 109.274 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 66' ' ' VAL . . . . . 0.776 HG23 ' O ' ' A' ' 62' ' ' TRP . 59.4 t -72.3 -34.4 49.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.467 1.104 . . . . 0.0 109.298 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.48 -29.48 62.54 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.5 1.125 . . . . 0.0 109.278 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 68' ' ' VAL . . . . . 0.813 HG23 ' O ' ' A' ' 64' ' ' LEU . 79.3 t -77.08 -52.52 16.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.529 1.143 . . . . 0.0 109.318 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 56.1 t -63.9 -50.47 77.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 109.286 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 70' ' ' ALA . . . . . 0.63 ' O ' HG23 ' A' ' 74' ' ' VAL . . . -67.01 -33.52 75.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.489 1.118 . . . . 0.0 109.287 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 71' ' ' GLY . . . . . 0.503 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -69.16 -34.5 75.79 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.515 1.134 . . . . 0.0 111.021 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 1.3 t -70.73 -52.93 17.69 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 0.76 . . . . 0.0 109.947 -179.969 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 66.3 t -62.13 -51.08 76.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 109.326 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 74' ' ' VAL . . . . . 0.63 HG23 ' O ' ' A' ' 70' ' ' ALA . 79.7 t -60.81 -32.05 51.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.483 1.114 . . . . 0.0 109.228 -179.958 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 75' ' ' SER . . . . . 0.503 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 3.4 t -67.21 -40.59 86.46 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.503 1.127 . . . . 0.0 110.029 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 3.3 m-85 -64.74 -51.12 64.02 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 110.963 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -63.96 -49.1 69.87 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.53 1.144 . . . . 0.0 111.019 -179.959 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 30.2 t -61.53 -36.2 71.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.516 0.774 . . . . 0.0 109.353 179.957 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 79' ' ' THR . . . . . 0.48 ' CB ' ' O ' ' A' ' 75' ' ' SER . 13.1 m -71.26 -30.45 66.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 0.0 110.397 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.96 -44.17 70.06 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.138 . . . . 0.0 110.325 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 22.1 m -73.71 -43.28 54.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 109.27 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -66.07 -31.77 72.85 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 110.337 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . 0.411 ' CB ' ' O ' ' A' ' 79' ' ' THR . 31.4 t -70.99 -52.5 19.33 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 110.019 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -55.9 -43.55 77.4 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.449 1.093 . . . . 0.0 110.314 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 10.7 mttp -73.04 -31.33 64.36 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.523 1.14 . . . . 0.0 109.333 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 1.2 m -65.24 -40.94 94.68 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.459 1.099 . . . . 0.0 108.331 179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -68.64 -45.98 70.41 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.476 1.11 . . . . 0.0 109.287 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 1.6 m-20 -59.61 -40.41 87.43 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.523 1.139 . . . . 0.0 109.338 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -67.13 -37.01 83.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.523 1.14 . . . . 0.0 109.279 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 16.3 t-105 -68.2 -35.61 78.25 Favored 'General case' 0 C--N 1.326 -0.449 0 N-CA-C 108.03 -1.1 . . . . 0.0 108.03 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -66.67 -43.61 84.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.122 . . . . 0.0 109.29 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 5.1 m-85 -66.21 -48.51 70.39 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.558 1.161 . . . . 0.0 110.983 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 1.8 tt . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.451 1.094 . . . . 0.0 109.301 -179.99 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.454 -0.262 0 N-CA-C 109.96 -0.385 . . . . 0.0 109.96 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 4.1 ttt-85 -62.52 -45.73 91.66 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 110.359 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 60.2 t -61.55 -41.58 90.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 109.301 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 8.3 t0 -64.39 -39.11 93.22 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.474 1.109 . . . . 0.0 109.293 -180.0 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -63.81 -52.9 58.11 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.465 1.103 . . . . 0.0 109.311 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -51.22 -52.51 43.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 0.0 109.349 179.963 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 54.0 t -56.34 -41.09 70.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.514 1.134 . . . . 0.0 109.307 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -61.21 -40.8 95.32 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.137 . . . . 0.0 109.29 -179.971 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -68.54 -20.74 64.56 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 0.0 109.285 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 7.0 mttt . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.517 1.136 . . . . 0.0 109.323 179.992 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 13.2 t . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 108.29 -1.004 . . . . 0.0 108.29 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.509 ' HG3' ' CD2' ' A' ' 90' ' ' TRP . 18.3 tm0? -77.11 -32.07 56.26 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.519 1.137 . . . . 0.0 110.304 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 63.9 p -69.0 -44.88 71.91 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.526 1.141 . . . . 0.0 110.053 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 1.4 t-80 -68.21 -49.1 63.03 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.139 . . . . 0.0 109.625 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -61.74 -35.12 77.17 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 0.0 109.26 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 31' ' ' PHE . . . . . 0.5 ' CB ' ' O ' ' A' ' 27' ' ' GLN . 25.3 t80 -73.17 -36.22 66.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.5 1.125 . . . . 0.0 110.969 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 32' ' ' MET . . . . . 0.649 ' O ' HG12 ' A' ' 35' ' ' VAL . 2.0 ttt -62.96 -53.17 58.12 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.511 1.132 . . . . 0.0 110.981 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -64.24 -45.24 89.04 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.535 1.147 . . . . 0.0 109.329 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -54.86 -51.94 49.75 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.479 1.112 . . . . 0.0 110.971 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . 0.649 HG12 ' O ' ' A' ' 32' ' ' MET . 8.7 p -63.29 -32.15 55.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.496 0.762 . . . . 0.0 109.305 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 1.1 t80 -59.89 -48.28 82.33 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.503 1.127 . . . . 0.0 110.992 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 7.4 m -68.8 -38.2 79.78 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.533 1.146 . . . . 0.0 110.409 -179.992 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -60.88 -54.35 46.14 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 110.987 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 0.453 HG23 ' O ' ' A' ' 35' ' ' VAL . 91.6 t -58.66 -46.92 90.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.454 1.096 . . . . 0.0 109.297 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 14.5 m . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.487 1.117 . . . . 0.0 110.409 -179.981 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.001 0 N-CA-C 110.972 -0.851 . . . . 0.0 110.972 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 5.9 ttt -43.83 -48.99 8.33 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 0.766 . . . . 0.0 110.973 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -50.92 -50.25 57.96 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 0.0 109.297 -179.942 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -60.87 -32.74 72.16 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.535 1.147 . . . . 0.0 110.982 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -70.25 -36.66 70.98 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.49 1.119 . . . . 0.0 110.98 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . 0.608 ' O ' HG22 ' A' ' 52' ' ' ILE . 2.4 tt -67.23 -49.66 63.67 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.512 0.772 . . . . 0.0 109.308 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 49' ' ' GLN . . . . . 0.649 ' CG ' HD11 ' A' ' 64' ' ' LEU . 13.2 pt20 -67.11 -30.83 70.95 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.113 . . . . 0.0 110.328 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -68.9 -46.23 68.9 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.462 1.101 . . . . 0.0 111.044 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -64.33 -44.69 90.71 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.449 1.093 . . . . 0.0 111.017 179.945 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 52' ' ' ILE . . . . . 0.608 HG22 ' O ' ' A' ' 48' ' ' LEU . 1.8 tt -72.85 -25.89 22.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.14 . . . . 0.0 109.28 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 53' ' ' GLN . . . . . 0.5 ' CB ' ' O ' ' A' ' 49' ' ' GLN . 0.8 OUTLIER -80.68 -23.58 39.49 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.506 1.129 . . . . 0.0 110.322 -179.999 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.469 1.106 . . . . 0.0 110.293 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 62' ' ' TRP . . . . . 0.693 ' O ' HG23 ' A' ' 66' ' ' VAL . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 108.024 -1.102 . . . . 0.0 108.024 . . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -69.88 -44.07 70.52 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 110.01 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 64' ' ' LEU . . . . . 0.649 HD11 ' CG ' ' A' ' 49' ' ' GLN . 4.5 mm? -70.53 -41.37 72.64 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.496 1.123 . . . . 0.0 109.324 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 26.9 tp -66.92 -33.92 76.63 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 109.281 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 66' ' ' VAL . . . . . 0.693 HG23 ' O ' ' A' ' 62' ' ' TRP . 9.1 t -72.57 -36.87 55.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.542 1.151 . . . . 0.0 109.366 179.957 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.3 -29.65 62.85 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.472 1.107 . . . . 0.0 109.328 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 4.7 t -76.18 -53.13 16.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.136 . . . . 0.0 109.303 179.958 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 48.4 t -63.52 -50.23 79.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 109.347 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 70' ' ' ALA . . . . . 0.54 ' HB3' ' O ' ' A' ' 66' ' ' VAL . . . -65.0 -37.72 88.58 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 109.266 -180.0 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 71' ' ' GLY . . . . . 0.491 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -67.44 -30.25 74.97 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.482 1.114 . . . . 0.0 110.963 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -72.26 -53.04 13.67 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.488 0.758 . . . . 0.0 109.981 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 73' ' ' VAL . . . . . 0.42 HG13 ' N ' ' A' ' 74' ' ' VAL . 8.7 p -62.1 -46.69 95.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.458 1.098 . . . . 0.0 109.337 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 74' ' ' VAL . . . . . 0.539 ' O ' HG12 ' A' ' 78' ' ' VAL . 25.5 t -65.99 -30.71 50.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.131 . . . . 0.0 109.315 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 75' ' ' SER . . . . . 0.494 ' O ' ' CB ' ' A' ' 79' ' ' THR . 1.9 m -65.7 -46.93 77.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 0.0 109.97 -179.962 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 1.2 t80 -66.66 -51.03 60.69 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 110.98 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -59.02 -49.18 81.28 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.542 1.152 . . . . 0.0 111.0 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 78' ' ' VAL . . . . . 0.539 HG12 ' O ' ' A' ' 74' ' ' VAL . 2.6 p -68.28 -25.39 31.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.494 0.761 . . . . 0.0 109.289 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 79' ' ' THR . . . . . 0.494 ' CB ' ' O ' ' A' ' 75' ' ' SER . 1.2 m -71.32 -36.47 71.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.112 . . . . 0.0 110.39 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -74.9 -44.32 49.44 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.437 1.086 . . . . 0.0 110.299 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 92.3 t -67.18 -46.43 84.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.444 1.09 . . . . 0.0 109.242 -179.95 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -68.69 -30.46 69.13 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.531 1.144 . . . . 0.0 110.306 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . 0.442 ' CB ' ' O ' ' A' ' 79' ' ' THR . 1.6 m -64.16 -55.62 20.52 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.545 1.153 . . . . 0.0 110.006 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 1.3 tt0 -59.24 -48.47 81.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 110.284 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 13.3 tttp -62.56 -27.36 69.12 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.449 1.093 . . . . 0.0 109.33 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -69.9 -42.73 72.99 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.515 1.134 . . . . 0.0 108.314 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 1.3 t30 -62.75 -49.18 76.03 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.465 1.103 . . . . 0.0 109.293 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 1.6 m-20 -59.25 -46.12 89.34 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.513 1.133 . . . . 0.0 109.323 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -57.01 -37.28 71.48 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.522 1.139 . . . . 0.0 109.318 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 90' ' ' TRP . . . . . 0.509 ' CD2' ' HG3' ' A' ' 27' ' ' GLN . 1.0 OUTLIER -64.49 -46.38 83.27 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 0.0 107.989 -179.979 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -56.77 -41.5 77.72 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.498 1.124 . . . . 0.0 109.241 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 3.0 m-85 -65.83 -47.55 74.63 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 111.027 -179.949 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 93' ' ' LEU . . . . . 0.513 HD13 ' O ' ' A' ' 93' ' ' LEU . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 109.271 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 109.983 -0.377 . . . . 0.0 109.983 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 3.8 mmt180 -59.24 -34.22 71.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 110.28 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 77.3 t -72.86 -40.79 60.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 109.26 -179.93 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 3.3 t70 -65.26 -30.87 71.78 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.453 1.096 . . . . 0.0 109.293 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 11.0 t0 -74.92 -43.13 55.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.135 . . . . 0.0 109.279 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -59.03 -47.77 84.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.137 . . . . 0.0 109.326 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 11.3 p -68.29 -37.29 77.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.14 . . . . 0.0 109.326 179.951 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -56.35 -42.46 77.81 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.528 1.142 . . . . 0.0 109.255 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -64.64 -26.5 68.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 109.334 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 28.3 mttt . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.539 1.149 . . . . 0.0 109.264 179.997 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 2.4 t . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 108.249 -1.019 . . . . 0.0 108.249 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 5.5 tm0? -69.9 -59.77 2.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 110.262 -179.962 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 28' ' ' SER . . . . . 0.442 ' OG ' HD22 ' A' ' 89' ' ' LEU . 0.5 OUTLIER -56.66 -31.35 64.31 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 0.0 109.975 -179.969 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -68.07 -47.68 67.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.525 1.14 . . . . 0.0 109.588 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -55.67 -51.99 65.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.554 1.159 . . . . 0.0 109.268 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 31' ' ' PHE . . . . . 0.453 ' O ' HG12 ' A' ' 35' ' ' VAL . 8.7 t80 -58.72 -52.52 65.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.128 . . . . 0.0 110.988 -179.955 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 32' ' ' MET . . . . . 0.477 ' O ' ' CB ' ' A' ' 36' ' ' PHE . 0.0 OUTLIER -57.94 -28.07 63.98 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.486 1.116 . . . . 0.0 110.985 -179.951 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -72.21 -46.12 57.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.435 1.085 . . . . 0.0 109.263 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -58.51 -53.04 49.19 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.427 1.079 . . . . 0.0 111.004 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . 0.453 HG12 ' O ' ' A' ' 31' ' ' PHE . 7.3 p -65.9 -33.89 66.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.464 0.744 . . . . 0.0 109.319 179.956 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 36' ' ' PHE . . . . . 0.477 ' CB ' ' O ' ' A' ' 32' ' ' MET . 5.5 t80 -61.62 -48.09 82.48 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.507 1.129 . . . . 0.0 110.983 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 18.5 m -67.16 -38.5 85.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 0.0 110.426 -179.967 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 11.6 t80 -60.72 -47.27 87.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 111.002 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 57.6 t -66.0 -39.44 84.57 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.47 1.107 . . . . 0.0 109.298 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 34.3 m . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 110.381 179.998 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 43' ' ' GLY . . . . . 0.434 ' O ' ' N ' ' A' ' 46' ' ' PHE . . . . . . . . 0 CA--C 1.531 1.052 0 N-CA-C 110.97 -0.852 . . . . 0.0 110.97 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -37.63 -49.11 1.09 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.558 0.799 . . . . 0.0 110.986 179.976 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -55.65 -49.56 72.57 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.108 . . . . 0.0 109.3 -179.972 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . 0.434 ' N ' ' O ' ' A' ' 43' ' ' GLY . 0.2 OUTLIER -64.18 -25.57 68.14 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.472 1.107 . . . . 0.0 111.019 -179.996 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -69.83 -47.94 44.61 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.5 1.125 . . . . 0.0 110.985 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 23.3 tp -64.6 -49.12 72.37 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.464 0.743 . . . . 0.0 109.266 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -60.6 -43.69 97.11 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.128 . . . . 0.0 110.242 -179.943 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 27.3 ttt -64.47 -39.83 94.55 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.128 . . . . 0.0 111.05 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 46.3 t80 -61.03 -47.03 88.31 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 110.969 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 15.1 pt -73.8 -27.91 23.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.114 . . . . 0.0 109.338 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 31.6 mm-40 -76.2 -21.81 56.01 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.529 1.143 . . . . 0.0 110.297 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.496 1.122 . . . . 0.0 110.345 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 62' ' ' TRP . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 108.02 -1.104 . . . . 0.0 108.02 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 63' ' ' SER . . . . . 0.511 ' O ' HG12 ' A' ' 66' ' ' VAL . 0.6 OUTLIER -70.1 -50.08 44.41 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 110.017 -179.983 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 64' ' ' LEU . . . . . 0.627 ' O ' HG23 ' A' ' 68' ' ' VAL . 2.8 mm? -72.64 -29.84 63.8 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.531 1.144 . . . . 0.0 109.323 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 32.5 tp -68.41 -44.73 74.41 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 109.301 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 66' ' ' VAL . . . . . 0.573 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 7.0 p -72.17 -32.1 41.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.485 1.115 . . . . 0.0 109.296 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.45 -29.62 62.67 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.523 1.139 . . . . 0.0 109.313 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 68' ' ' VAL . . . . . 0.627 HG23 ' O ' ' A' ' 64' ' ' LEU . 8.4 t -76.31 -52.66 17.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.425 1.078 . . . . 0.0 109.299 -179.964 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 63.1 t -64.17 -50.55 76.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.494 1.121 . . . . 0.0 109.264 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 70' ' ' ALA . . . . . 0.598 ' O ' HG23 ' A' ' 74' ' ' VAL . . . -66.17 -32.95 74.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 0.0 109.345 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . -70.42 -34.22 68.32 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.526 1.141 . . . . 0.0 111.014 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 23.2 t -69.99 -53.02 19.57 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.484 0.756 . . . . 0.0 109.995 -179.96 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 7.8 p -62.32 -39.5 84.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.47 1.106 . . . . 0.0 109.341 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 74' ' ' VAL . . . . . 0.598 HG23 ' O ' ' A' ' 70' ' ' ALA . 38.9 t -69.74 -30.93 46.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.544 1.153 . . . . 0.0 109.291 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 75' ' ' SER . . . . . 0.481 ' O ' ' CB ' ' A' ' 79' ' ' THR . 42.3 t -66.99 -43.83 81.97 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.463 1.102 . . . . 0.0 109.969 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 2.8 t80 -66.15 -51.23 59.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.129 . . . . 0.0 110.982 -179.964 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -61.7 -45.73 95.67 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.489 1.118 . . . . 0.0 111.018 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 78' ' ' VAL . . . . . 0.554 HG23 ' O ' ' A' ' 74' ' ' VAL . 70.2 t -69.78 -24.54 26.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.506 0.768 . . . . 0.0 109.308 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 79' ' ' THR . . . . . 0.481 ' CB ' ' O ' ' A' ' 75' ' ' SER . 1.3 m -74.14 -36.32 64.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.437 1.086 . . . . 0.0 110.421 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -74.15 -44.16 54.66 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.483 1.114 . . . . 0.0 110.31 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 54.6 t -70.69 -46.59 68.55 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.504 1.127 . . . . 0.0 109.305 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 82' ' ' GLU . . . . . 0.5 ' CB ' ' O ' ' A' ' 78' ' ' VAL . 0.2 OUTLIER -65.24 -33.02 75.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 110.268 -179.995 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . 0.461 ' CB ' ' O ' ' A' ' 79' ' ' THR . 3.9 m -66.79 -50.43 62.69 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.111 . . . . 0.0 109.943 -179.95 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -57.8 -46.93 83.95 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.537 1.148 . . . . 0.0 110.248 -179.951 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.55 -39.7 92.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 0.0 109.291 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 33.7 t -62.28 -36.45 82.13 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.542 1.151 . . . . 0.0 108.292 -179.967 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 4.7 m-20 -65.38 -48.32 73.31 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.55 1.156 . . . . 0.0 109.328 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 1.1 m-20 -59.44 -44.86 92.85 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.476 1.11 . . . . 0.0 109.331 179.941 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 89' ' ' LEU . . . . . 0.442 HD22 ' OG ' ' A' ' 28' ' ' SER . 0.2 OUTLIER -58.07 -45.17 87.55 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.528 1.142 . . . . 0.0 109.258 -179.949 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 8.7 t90 -60.49 -40.07 90.02 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 108.012 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -62.84 -41.15 99.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.455 1.097 . . . . 0.0 109.32 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 3.0 m-85 -65.11 -48.06 74.97 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.11 . . . . 0.0 111.005 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.492 1.12 . . . . 0.0 109.289 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 3.6 m . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.015 -0.365 . . . . 0.0 110.015 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -64.3 -43.66 94.03 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.465 1.103 . . . . 0.0 110.318 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 49.2 t -62.46 -43.22 98.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.558 1.161 . . . . 0.0 109.326 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 10.0 m-20 -64.56 -38.93 92.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 0.0 109.278 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -63.54 -45.41 90.7 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 109.273 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -62.93 -40.52 97.87 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 109.306 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 14.5 t -60.97 -39.86 83.55 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.431 1.082 . . . . 0.0 109.301 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -65.47 -40.99 93.8 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.559 1.162 . . . . 0.0 109.291 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -73.92 -15.96 61.11 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 1.135 . . . . 0.0 109.309 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 2.6 ttpt . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.502 1.126 . . . . 0.0 109.32 179.995 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 5.4 t . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 108.292 -1.003 . . . . 0.0 108.292 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -69.08 -43.81 73.82 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.57 1.169 . . . . 0.0 110.307 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 69.0 p -63.83 -44.16 94.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.449 1.093 . . . . 0.0 109.99 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 12.1 t60 -62.41 -48.98 77.3 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.554 1.159 . . . . 0.0 109.606 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -58.62 -41.39 85.8 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.473 1.108 . . . . 0.0 109.337 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 31' ' ' PHE . . . . . 0.476 ' O ' HG23 ' A' ' 35' ' ' VAL . 82.8 t80 -67.84 -35.03 77.86 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.53 1.144 . . . . 0.0 110.983 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 32' ' ' MET . . . . . . . . . . . . . 2.0 ttp -62.81 -52.96 61.14 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.543 1.152 . . . . 0.0 111.0 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -61.63 -49.01 78.31 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.525 1.14 . . . . 0.0 109.289 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -56.32 -42.96 89.67 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.519 1.137 . . . . 0.0 111.001 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . 0.476 HG23 ' O ' ' A' ' 31' ' ' PHE . 3.3 t -60.28 -46.09 95.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.479 0.752 . . . . 0.0 109.307 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 36' ' ' PHE . . . . . 0.426 ' O ' HG12 ' A' ' 39' ' ' VAL . 1.5 m-85 -56.07 -47.83 77.22 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 0.0 110.97 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 37' ' ' THR . . . . . 0.84 ' O ' HG22 ' A' ' 40' ' ' THR . 10.4 m -63.49 -33.74 76.25 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.497 1.123 . . . . 0.0 110.398 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -67.82 -55.08 14.32 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.518 1.136 . . . . 0.0 110.982 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 0.426 HG12 ' O ' ' A' ' 36' ' ' PHE . 7.5 p -55.01 -40.44 53.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.131 . . . . 0.0 109.282 -179.97 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 40' ' ' THR . . . . . 0.84 HG22 ' O ' ' A' ' 37' ' ' THR . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.482 1.113 . . . . 0.0 110.363 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 43' ' ' GLY . . . . . 0.427 ' O ' ' N ' ' A' ' 46' ' ' PHE . . . . . . . . 0 CA--C 1.53 1.025 0 N-CA-C 111.03 -0.828 . . . . 0.0 111.03 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 2.2 ttt -37.4 -48.95 0.97 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.473 0.749 . . . . 0.0 111.023 179.963 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -54.01 -51.01 65.32 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 109.31 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . 0.427 ' N ' ' O ' ' A' ' 43' ' ' GLY . 16.3 m-85 -64.33 -27.22 68.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.529 1.143 . . . . 0.0 111.035 179.936 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -65.47 -52.07 42.91 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.523 1.14 . . . . 0.0 110.99 -180.0 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -63.72 -49.06 74.57 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.527 0.781 . . . . 0.0 109.258 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 7.8 mt-30 -56.59 -41.08 76.36 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 0.0 110.305 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -68.14 -43.58 77.97 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.459 1.1 . . . . 0.0 110.995 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 1.1 t80 -56.41 -43.54 79.46 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 111.052 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 47.7 pt -74.16 -37.08 45.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.506 1.129 . . . . 0.0 109.302 179.957 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 6.4 mt-30 -70.27 -16.21 63.0 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.132 . . . . 0.0 110.346 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.455 1.097 . . . . 0.0 110.314 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 62' ' ' TRP . . . . . 0.892 ' O ' HG23 ' A' ' 66' ' ' VAL . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 108.011 -1.107 . . . . 0.0 108.011 . . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 9.5 t -65.89 -44.95 83.76 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.434 1.084 . . . . 0.0 109.999 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 9.6 tt -68.93 -41.08 78.59 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.537 1.148 . . . . 0.0 109.262 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 65' ' ' LEU . . . . . 0.566 ' O ' HG23 ' A' ' 69' ' ' VAL . 2.0 tp -62.8 -35.75 80.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.46 1.1 . . . . 0.0 109.279 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 66' ' ' VAL . . . . . 0.892 HG23 ' O ' ' A' ' 62' ' ' TRP . 76.8 t -72.38 -37.26 57.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.552 1.158 . . . . 0.0 109.334 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -70.97 -29.65 65.7 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.479 1.112 . . . . 0.0 109.325 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 10.5 t -77.37 -49.92 21.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 109.279 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 69' ' ' VAL . . . . . 0.566 HG23 ' O ' ' A' ' 65' ' ' LEU . 77.2 t -61.05 -50.29 81.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.524 1.14 . . . . 0.0 109.304 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 70' ' ' ALA . . . . . 0.627 ' O ' HG23 ' A' ' 74' ' ' VAL . . . -69.61 -31.16 69.12 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 109.291 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 71' ' ' GLY . . . . . 0.485 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -67.59 -36.99 89.07 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.458 1.099 . . . . 0.0 110.948 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 13.2 t -72.93 -53.5 11.14 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 0.754 . . . . 0.0 109.98 -179.942 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 63.2 t -57.85 -52.08 62.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.475 1.11 . . . . 0.0 109.285 -179.966 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 74' ' ' VAL . . . . . 0.634 ' O ' HG22 ' A' ' 78' ' ' VAL . 89.1 t -61.1 -38.03 78.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.51 1.131 . . . . 0.0 109.317 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 75' ' ' SER . . . . . 0.485 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 8.7 t -63.18 -37.84 88.8 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.144 . . . . 0.0 109.991 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 1.2 m-85 -65.8 -49.5 68.05 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.489 1.118 . . . . 0.0 111.017 179.944 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 77' ' ' GLY . . . . . 0.455 ' O ' HG13 ' A' ' 81' ' ' VAL . . . -62.92 -49.38 72.9 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.445 1.091 . . . . 0.0 110.984 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 78' ' ' VAL . . . . . 0.634 HG22 ' O ' ' A' ' 74' ' ' VAL . 19.3 m -65.24 -26.6 40.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.502 0.766 . . . . 0.0 109.274 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 79' ' ' THR . . . . . 0.487 ' O ' ' CB ' ' A' ' 83' ' ' SER . 1.7 m -74.37 -36.07 63.55 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.482 1.114 . . . . 0.0 110.399 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 1.6 mmp_? -70.02 -44.44 69.29 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.48 1.112 . . . . 0.0 110.299 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 81' ' ' VAL . . . . . 0.468 HG22 ' HA ' ' A' ' 78' ' ' VAL . 5.0 m -72.25 -46.78 56.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.523 1.139 . . . . 0.0 109.248 -179.934 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 82' ' ' GLU . . . . . 0.422 ' CB ' ' O ' ' A' ' 78' ' ' VAL . 3.8 tt0 -65.19 -27.36 68.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.485 1.116 . . . . 0.0 110.354 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . 0.487 ' CB ' ' O ' ' A' ' 79' ' ' THR . 4.0 m -72.47 -53.3 12.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 0.0 110.03 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 5.0 mt-10 -56.04 -42.99 77.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.473 1.108 . . . . 0.0 110.279 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.11 -31.41 62.78 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.491 1.12 . . . . 0.0 109.262 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 86' ' ' CYS . . . . . 0.401 ' SG ' ' O ' ' A' ' 82' ' ' GLU . 1.3 m -62.48 -47.56 83.44 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.535 1.147 . . . . 0.0 108.282 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 2.4 m120 -65.25 -46.9 78.69 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 109.291 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 2.2 t-20 -55.08 -38.97 68.77 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.478 1.111 . . . . 0.0 109.255 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -66.29 -44.92 82.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 109.312 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 51.5 t90 -57.1 -43.15 81.96 Favored 'General case' 0 C--N 1.324 -0.506 0 N-CA-C 107.96 -1.126 . . . . 0.0 107.96 -179.96 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -62.3 -44.66 96.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.137 . . . . 0.0 109.346 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 2.9 m-85 -59.73 -43.38 94.21 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 110.974 179.966 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.521 1.138 . . . . 0.0 109.308 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 82.6 p . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.979 -0.378 . . . . 0.0 109.979 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -57.02 -43.83 82.23 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 0.0 110.302 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . 0.409 ' O ' HG22 ' A' ' 13' ' ' VAL . 54.0 t -66.19 -37.09 78.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.465 1.103 . . . . 0.0 109.329 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . 0.501 ' O ' ' HB2' ' A' ' 14' ' ' ALA . 3.4 m-20 -66.74 -31.5 72.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 1.123 . . . . 0.0 109.297 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 9.0 t0 -74.09 -42.81 59.53 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.442 1.089 . . . . 0.0 109.333 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -60.11 -50.3 74.24 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.128 . . . . 0.0 109.357 179.956 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . 0.409 HG22 ' O ' ' A' ' 9' ' ' VAL . 28.5 m -66.57 -40.66 86.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.51 1.131 . . . . 0.0 109.254 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.501 ' HB2' ' O ' ' A' ' 10' ' ' ASP . . . -54.21 -41.99 69.26 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.122 . . . . 0.0 109.269 -179.954 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -62.42 -28.05 69.52 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.129 . . . . 0.0 109.309 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.113 . . . . 0.0 109.292 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 1.7 t . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 108.264 -1.013 . . . . 0.0 108.264 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -70.59 -60.11 2.45 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.135 . . . . 0.0 110.262 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 20.2 t -61.47 -32.93 72.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 110.0 -179.951 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 5.5 t-80 -64.73 -46.79 80.75 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 109.628 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -59.01 -52.02 67.54 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.445 1.091 . . . . 0.0 109.298 179.963 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 21.0 t80 -54.97 -53.32 57.16 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.491 1.12 . . . . 0.0 111.008 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 32' ' ' MET . . . . . . . . . . . . . 3.7 ttp -59.01 -38.1 78.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.132 . . . . 0.0 110.987 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -57.7 -49.24 77.17 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.104 . . . . 0.0 109.324 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -60.12 -47.74 89.54 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.473 1.108 . . . . 0.0 111.014 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . 0.632 ' O ' HG23 ' A' ' 39' ' ' VAL . 79.4 t -60.05 -33.11 51.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.48 0.753 . . . . 0.0 109.305 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -66.54 -47.97 71.18 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 0.0 110.992 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 5.1 m -60.89 -38.74 86.71 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 110.375 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 7.2 t80 -69.06 -51.77 35.47 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 110.995 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 0.632 HG23 ' O ' ' A' ' 35' ' ' VAL . 69.7 t -58.88 -29.89 41.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.481 1.113 . . . . 0.0 109.263 -179.948 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 40' ' ' THR . . . . . 0.441 HG22 ' O ' ' A' ' 40' ' ' THR . 24.0 m . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.506 1.129 . . . . 0.0 110.374 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.052 0 N-CA-C 111.03 -0.828 . . . . 0.0 111.03 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 44' ' ' MET . . . . . 0.418 ' HG3' ' N ' ' A' ' 45' ' ' ALA . 2.4 ptt? -45.2 -32.76 2.0 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.549 0.794 . . . . 0.0 111.0 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 45' ' ' ALA . . . . . 0.418 ' N ' ' HG3' ' A' ' 44' ' ' MET . . . -66.96 -46.78 73.64 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.476 1.11 . . . . 0.0 109.253 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . 0.413 ' O ' ' CG ' ' A' ' 49' ' ' GLN . 9.9 t80 -59.93 -41.56 92.04 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.127 . . . . 0.0 111.011 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -66.86 -40.66 93.67 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.503 1.127 . . . . 0.0 111.019 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 1.8 tt -58.86 -49.31 78.23 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.541 0.789 . . . . 0.0 109.306 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 49' ' ' GLN . . . . . 0.675 HE22 HD13 ' A' ' 64' ' ' LEU . 11.0 pt20 -66.65 -31.72 72.58 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.492 1.12 . . . . 0.0 110.291 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 6.4 ttt -67.42 -42.4 83.28 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 0.0 110.964 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 42.7 t80 -67.78 -48.97 64.84 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 110.981 -179.953 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 52' ' ' ILE . . . . . 0.515 HG22 ' HA ' ' A' ' 49' ' ' GLN . 3.0 tt -66.75 -32.23 57.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.533 1.146 . . . . 0.0 109.303 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 53' ' ' GLN . . . . . 0.444 ' CB ' ' O ' ' A' ' 49' ' ' GLN . 1.1 tt0 -70.62 -34.6 72.28 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.535 1.147 . . . . 0.0 110.312 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 8.8 ttt180 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.456 1.097 . . . . 0.0 110.293 -179.998 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 62' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.338 0 N-CA-C 108.015 -1.106 . . . . 0.0 108.015 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 63' ' ' SER . . . . . 0.556 ' O ' HG12 ' A' ' 66' ' ' VAL . 81.1 p -70.77 -46.48 62.83 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.14 . . . . 0.0 110.007 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 64' ' ' LEU . . . . . 0.675 HD13 HE22 ' A' ' 49' ' ' GLN . 65.0 tp -73.32 -29.85 62.96 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.522 1.139 . . . . 0.0 109.313 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 58.4 tp -68.46 -43.81 76.23 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 109.326 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 66' ' ' VAL . . . . . 0.588 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 7.0 p -72.22 -33.22 45.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.484 1.115 . . . . 0.0 109.281 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.22 -29.82 63.06 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.538 1.149 . . . . 0.0 109.273 -179.946 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 68' ' ' VAL . . . . . 0.535 HG23 ' O ' ' A' ' 64' ' ' LEU . 6.3 t -77.92 -52.75 15.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.454 1.096 . . . . 0.0 109.296 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 76.7 t -62.86 -50.49 79.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.434 1.084 . . . . 0.0 109.237 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 70' ' ' ALA . . . . . 0.588 ' HB3' ' O ' ' A' ' 66' ' ' VAL . . . -68.03 -33.55 74.8 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.539 1.149 . . . . 0.0 109.369 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 71' ' ' GLY . . . . . 0.485 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -67.63 -36.05 87.17 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.52 1.138 . . . . 0.0 111.025 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -70.86 -52.87 17.62 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.472 0.748 . . . . 0.0 110.003 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 72.9 t -59.98 -52.08 65.32 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.482 1.114 . . . . 0.0 109.281 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 74' ' ' VAL . . . . . 0.461 HG23 ' O ' ' A' ' 70' ' ' ALA . 68.0 t -61.31 -31.88 51.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.479 1.112 . . . . 0.0 109.269 -179.961 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 75' ' ' SER . . . . . 0.489 ' O ' ' CB ' ' A' ' 79' ' ' THR . 2.6 m -66.14 -42.1 89.55 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 110.004 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 1.8 t80 -64.72 -51.15 63.91 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.529 1.143 . . . . 0.0 110.976 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -62.04 -48.97 79.71 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.489 1.118 . . . . 0.0 111.019 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 78' ' ' VAL . . . . . 0.564 ' HA ' HG12 ' A' ' 81' ' ' VAL . 1.1 p -65.64 -25.24 36.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.545 0.791 . . . . 0.0 109.305 179.955 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 79' ' ' THR . . . . . 0.489 ' CB ' ' O ' ' A' ' 75' ' ' SER . 1.4 m -74.85 -36.28 62.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 110.38 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 6.5 mtt180 -71.12 -44.22 66.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.55 1.156 . . . . 0.0 110.312 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 81' ' ' VAL . . . . . 0.564 HG12 ' HA ' ' A' ' 78' ' ' VAL . 14.8 p -69.64 -37.96 75.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.114 . . . . 0.0 109.336 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 82' ' ' GLU . . . . . 0.503 ' O ' ' CB ' ' A' ' 86' ' ' CYS . 76.3 mt-10 -70.62 -30.79 67.54 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.478 1.111 . . . . 0.0 110.31 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 17.4 t -71.4 -45.54 62.53 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.46 1.1 . . . . 0.0 109.967 179.978 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 2.1 tm-20 -62.48 -49.97 73.27 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.463 1.102 . . . . 0.0 110.283 -179.963 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 2.5 tptp -67.27 -35.64 79.93 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 109.291 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 86' ' ' CYS . . . . . 0.503 ' CB ' ' O ' ' A' ' 82' ' ' GLU . 10.8 t -63.82 -41.56 97.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.456 1.098 . . . . 0.0 108.306 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 1.9 m-20 -63.23 -48.41 78.35 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 109.272 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 1.6 t-20 -59.39 -42.21 91.19 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 0.0 109.279 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -60.24 -43.1 96.38 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.519 1.137 . . . . 0.0 109.322 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 2.6 t90 -59.1 -41.99 89.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 0.0 108.014 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -59.19 -45.87 89.91 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 0.0 109.32 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 4.8 m-85 -61.37 -50.97 70.75 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 1.142 . . . . 0.0 111.023 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.535 1.147 . . . . 0.0 109.239 -179.962 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 26.5 m . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.053 -0.351 . . . . 0.0 110.053 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -58.04 -40.04 79.9 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 110.32 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 6.2 t -62.84 -46.95 95.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.116 . . . . 0.0 109.279 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 50.4 m-20 -62.56 -36.76 83.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.312 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 25.9 t0 -63.9 -44.26 93.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 109.28 -179.946 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -59.25 -49.61 77.18 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.522 1.139 . . . . 0.0 109.243 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 86.5 t -56.98 -41.92 78.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.134 . . . . 0.0 109.301 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -62.0 -43.42 98.87 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.141 . . . . 0.0 109.284 179.963 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -67.25 -13.25 61.81 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 0.0 109.277 -179.929 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.527 1.142 . . . . 0.0 109.315 179.947 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 1.8 t . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 108.304 -0.998 . . . . 0.0 108.304 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 2.9 tt0 -68.16 -55.45 12.3 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.41 1.069 . . . . 0.0 110.298 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -58.61 -37.07 75.08 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.13 . . . . 0.0 110.006 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -65.75 -43.62 88.4 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.502 1.126 . . . . 0.0 109.591 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -56.97 -50.23 73.31 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 109.284 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 4.6 t80 -58.86 -47.86 83.42 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.55 1.156 . . . . 0.0 110.962 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 32' ' ' MET . . . . . 0.471 ' HA ' HG12 ' A' ' 35' ' ' VAL . 0.0 OUTLIER -62.48 -27.29 69.03 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.508 1.13 . . . . 0.0 111.006 -179.995 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 15.3 mttt -71.56 -48.97 45.04 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.422 1.076 . . . . 0.0 109.322 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -58.16 -51.36 58.91 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.497 1.123 . . . . 0.0 111.009 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . 0.471 HG12 ' HA ' ' A' ' 32' ' ' MET . 14.9 p -60.12 -42.65 90.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.533 0.784 . . . . 0.0 109.356 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 35.7 t80 -57.76 -44.66 86.28 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.479 1.112 . . . . 0.0 110.988 179.949 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 11.0 m -66.93 -33.88 76.54 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.477 1.111 . . . . 0.0 110.41 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 1.7 t80 -67.78 -51.62 46.82 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.532 1.145 . . . . 0.0 111.035 -180.0 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 12.2 p -66.0 -29.84 48.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.498 1.123 . . . . 0.0 109.291 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 0.0 110.406 -179.962 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.973 0 N-CA-C 111.031 -0.828 . . . . 0.0 111.031 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -47.55 -34.91 8.24 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.52 0.777 . . . . 0.0 110.998 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -59.62 -50.27 74.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.458 1.099 . . . . 0.0 109.331 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 2.5 m-85 -60.58 -47.97 83.86 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 110.987 179.959 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -50.14 -52.19 27.92 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.549 1.156 . . . . 0.0 111.057 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 1.1 mm? -61.46 -39.96 92.76 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.482 0.754 . . . . 0.0 109.332 179.941 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 49' ' ' GLN . . . . . 0.421 ' HA ' HG22 ' A' ' 52' ' ' ILE . 0.2 OUTLIER -59.43 -31.99 69.79 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.451 1.094 . . . . 0.0 110.317 180.0 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -76.38 -44.67 35.28 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.551 1.157 . . . . 0.0 110.973 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 36.0 t80 -65.17 -36.41 84.12 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.523 1.139 . . . . 0.0 110.992 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 52' ' ' ILE . . . . . 0.421 HG22 ' HA ' ' A' ' 49' ' ' GLN . 18.7 tt -74.07 -48.19 38.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.121 . . . . 0.0 109.277 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 53' ' ' GLN . . . . . 0.4 ' N ' HG23 ' A' ' 52' ' ' ILE . 0.3 OUTLIER -67.93 -18.47 64.77 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.516 1.135 . . . . 0.0 110.268 -179.936 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 9.1 ttt180 . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.521 1.138 . . . . 0.0 110.279 179.985 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 62' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 108.015 -1.105 . . . . 0.0 108.015 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 63' ' ' SER . . . . . 0.622 ' O ' HG12 ' A' ' 66' ' ' VAL . 0.5 OUTLIER -69.81 -52.14 27.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.107 . . . . 0.0 109.974 -179.952 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 64' ' ' LEU . . . . . 0.549 ' O ' HG23 ' A' ' 68' ' ' VAL . 3.8 mm? -71.49 -29.74 65.16 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.135 . . . . 0.0 109.333 179.963 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.51 -43.51 80.68 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.433 1.083 . . . . 0.0 109.292 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 66' ' ' VAL . . . . . 0.627 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 9.8 p -72.46 -32.55 42.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.544 1.153 . . . . 0.0 109.302 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.1 -30.38 63.61 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.43 1.081 . . . . 0.0 109.294 -179.973 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 68' ' ' VAL . . . . . 0.549 HG23 ' O ' ' A' ' 64' ' ' LEU . 13.7 t -78.25 -53.11 14.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 109.276 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 35.0 t -62.15 -50.44 80.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 0.0 109.317 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 70' ' ' ALA . . . . . 0.635 ' O ' HG23 ' A' ' 74' ' ' VAL . . . -69.65 -31.42 69.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.114 . . . . 0.0 109.312 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . -64.29 -47.33 85.82 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.504 1.127 . . . . 0.0 110.997 179.968 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -66.16 -53.2 40.48 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.519 0.776 . . . . 0.0 109.976 -179.937 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 30.4 t -55.49 -44.02 74.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.447 1.092 . . . . 0.0 109.299 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 74' ' ' VAL . . . . . 0.635 HG23 ' O ' ' A' ' 70' ' ' ALA . 31.8 t -65.52 -32.53 58.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.491 1.119 . . . . 0.0 109.31 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 75' ' ' SER . . . . . 0.489 ' O ' ' CB ' ' A' ' 79' ' ' THR . 0.4 OUTLIER -65.89 -41.98 90.85 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.526 1.141 . . . . 0.0 109.996 179.986 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 1.4 t80 -65.31 -51.0 63.51 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.121 . . . . 0.0 111.015 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -62.4 -48.25 83.58 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.537 1.148 . . . . 0.0 111.006 179.974 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 78' ' ' VAL . . . . . 0.517 ' HA ' HG22 ' A' ' 81' ' ' VAL . 35.4 t -66.05 -25.69 36.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.484 0.755 . . . . 0.0 109.333 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 79' ' ' THR . . . . . 0.489 ' CB ' ' O ' ' A' ' 75' ' ' SER . 1.5 m -74.92 -36.05 62.17 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.134 . . . . 0.0 110.373 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 2.6 mtt85 -70.61 -44.47 67.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.446 1.091 . . . . 0.0 110.321 -179.978 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 81' ' ' VAL . . . . . 0.517 HG22 ' HA ' ' A' ' 78' ' ' VAL . 9.2 m -73.34 -44.57 54.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.454 1.096 . . . . 0.0 109.329 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 82' ' ' GLU . . . . . 0.507 ' CB ' ' O ' ' A' ' 78' ' ' VAL . 0.4 OUTLIER -65.95 -30.56 71.15 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.107 . . . . 0.0 110.254 -179.971 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . 0.483 ' CB ' ' O ' ' A' ' 79' ' ' THR . 7.3 m -72.26 -47.66 48.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.553 1.158 . . . . 0.0 109.998 -179.954 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -58.15 -44.86 88.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.133 . . . . 0.0 110.278 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 4.9 mttp -73.25 -36.85 66.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 0.0 109.302 -179.945 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 86' ' ' CYS . . . . . 0.548 ' O ' ' CD1' ' A' ' 90' ' ' TRP . 1.7 m -59.13 -42.38 90.49 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.484 1.115 . . . . 0.0 108.271 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 87' ' ' ASN . . . . . 0.494 ' HA ' ' CE3' ' A' ' 90' ' ' TRP . 4.8 t30 -67.68 -49.08 64.61 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.11 . . . . 0.0 109.345 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 1.8 t-20 -54.04 -39.29 66.06 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 109.307 179.954 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -65.68 -46.32 79.53 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.529 1.143 . . . . 0.0 109.329 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 90' ' ' TRP . . . . . 0.548 ' CD1' ' O ' ' A' ' 86' ' ' CYS . 22.9 m0 -57.02 -42.98 81.38 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.484 1.115 . . . . 0.0 108.018 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -58.34 -48.01 81.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.484 1.115 . . . . 0.0 109.337 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 8.5 m-85 -58.34 -47.61 83.2 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.139 . . . . 0.0 110.983 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.436 1.085 . . . . 0.0 109.299 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 110.042 -0.355 . . . . 0.0 110.042 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 4.6 mtt-85 -58.11 -41.83 84.39 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 0.0 110.305 179.974 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . 0.561 ' O ' HG12 ' A' ' 13' ' ' VAL . 54.1 t -66.5 -37.62 79.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 0.0 109.315 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . 0.475 ' O ' ' HB2' ' A' ' 14' ' ' ALA . 0.6 OUTLIER -67.02 -31.53 72.13 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.467 1.104 . . . . 0.0 109.308 180.0 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 51.9 m-20 -76.28 -35.99 58.61 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 0.0 109.289 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -67.68 -50.92 55.22 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 0.0 109.257 -179.955 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . 0.561 HG12 ' O ' ' A' ' 9' ' ' VAL . 11.6 p -65.16 -36.08 76.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.115 . . . . 0.0 109.272 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.475 ' HB2' ' O ' ' A' ' 10' ' ' ASP . . . -62.66 -40.19 96.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 109.3 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -70.59 -11.53 60.99 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.118 . . . . 0.0 109.301 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 0.0 109.32 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 108.351 -0.981 . . . . 0.0 108.351 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 5.6 tt0 -71.68 -38.75 70.58 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.486 1.116 . . . . 0.0 110.258 -179.963 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 40.2 t -66.62 -42.84 86.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.11 . . . . 0.0 110.005 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 2.1 m170 -63.46 -49.01 75.32 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.517 1.136 . . . . 0.0 109.602 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -56.6 -52.12 66.06 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.506 1.129 . . . . 0.0 109.257 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 31' ' ' PHE . . . . . 0.813 ' O ' HG23 ' A' ' 35' ' ' VAL . 2.4 m-85 -56.39 -43.24 79.08 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.462 1.101 . . . . 0.0 110.962 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 32' ' ' MET . . . . . . . . . . . . . 13.3 ttt -57.92 -50.54 73.0 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.146 . . . . 0.0 111.008 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 30.6 tttt -55.0 -49.03 72.52 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.479 1.112 . . . . 0.0 109.273 -179.967 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -60.97 -38.67 95.88 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.501 1.125 . . . . 0.0 110.99 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . 0.885 ' O ' HG23 ' A' ' 39' ' ' VAL . 76.4 t -63.83 -37.68 80.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.538 0.787 . . . . 0.0 109.273 -179.968 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 12.5 t80 -65.91 -48.12 72.5 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.536 1.147 . . . . 0.0 111.042 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 17.6 m -60.0 -38.64 83.22 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.468 1.105 . . . . 0.0 110.414 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 3.7 m-85 -74.19 -37.18 64.0 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.112 . . . . 0.0 110.977 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 0.885 HG23 ' O ' ' A' ' 35' ' ' VAL . 24.7 t -58.18 -49.44 81.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 109.303 -179.966 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 1.4 p . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.541 1.151 . . . . 0.0 110.443 179.969 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 43' ' ' GLY . . . . . 0.447 ' O ' ' N ' ' A' ' 46' ' ' PHE . . . . . . . . 0 CA--C 1.53 1.001 0 N-CA-C 111.001 -0.84 . . . . 0.0 111.001 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 44' ' ' MET . . . . . 0.418 ' C ' ' O ' ' A' ' 43' ' ' GLY . 0.0 OUTLIER -36.64 -48.65 0.72 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.52 0.776 . . . . 0.0 110.978 -179.965 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -56.77 -50.68 71.57 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.475 1.11 . . . . 0.0 109.287 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . 0.447 ' N ' ' O ' ' A' ' 43' ' ' GLY . 12.0 m-85 -61.33 -32.07 71.94 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.482 1.114 . . . . 0.0 110.994 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -62.93 -53.91 37.21 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.478 1.111 . . . . 0.0 111.007 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -59.83 -49.03 79.29 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.461 0.742 . . . . 0.0 109.224 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -56.95 -40.6 76.72 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.532 1.145 . . . . 0.0 110.324 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 10.5 mtm -65.45 -43.86 89.08 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.533 1.146 . . . . 0.0 111.023 179.976 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 51' ' ' PHE . . . . . 0.404 ' CD1' ' C ' ' A' ' 51' ' ' PHE . 7.8 t80 -57.64 -46.88 83.59 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.111 . . . . 0.0 110.991 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -74.0 -28.01 23.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 0.0 109.32 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 63.5 mm-40 -76.97 -17.77 58.67 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 0.0 110.288 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 2.4 ttt85 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 0.0 110.289 -179.994 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 62' ' ' TRP . . . . . . . . . . . . . 1.2 t90 . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 108.037 -1.097 . . . . 0.0 108.037 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 63' ' ' SER . . . . . 0.404 ' O ' HG12 ' A' ' 66' ' ' VAL . 0.5 OUTLIER -68.28 -45.38 73.22 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.524 1.14 . . . . 0.0 109.998 -179.995 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 64' ' ' LEU . . . . . 0.819 ' O ' HG23 ' A' ' 68' ' ' VAL . 0.2 OUTLIER -74.05 -30.31 62.33 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 0.0 109.33 179.952 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 65' ' ' LEU . . . . . 0.44 ' O ' HG23 ' A' ' 69' ' ' VAL . 36.6 tp -70.16 -43.22 71.3 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.541 1.151 . . . . 0.0 109.348 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 66' ' ' VAL . . . . . 0.617 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 0.3 OUTLIER -72.39 -32.38 42.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.124 . . . . 0.0 109.321 179.982 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.1 -30.02 63.35 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 0.0 109.281 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 68' ' ' VAL . . . . . 0.819 HG23 ' O ' ' A' ' 64' ' ' LEU . 42.7 t -78.47 -53.09 14.52 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.489 1.118 . . . . 0.0 109.268 -179.966 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 69' ' ' VAL . . . . . 0.44 HG23 ' O ' ' A' ' 65' ' ' LEU . 95.0 t -62.17 -50.37 80.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.506 1.129 . . . . 0.0 109.306 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 70' ' ' ALA . . . . . 0.617 ' HB3' ' O ' ' A' ' 66' ' ' VAL . . . -68.96 -33.84 74.36 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.127 . . . . 0.0 109.259 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 71' ' ' GLY . . . . . 0.503 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -65.86 -37.13 93.03 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.502 1.126 . . . . 0.0 111.022 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -71.64 -53.23 14.29 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.481 0.754 . . . . 0.0 110.015 -179.953 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 54.9 t -56.69 -51.89 60.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.536 1.147 . . . . 0.0 109.28 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 74' ' ' VAL . . . . . 0.525 ' O ' HG23 ' A' ' 78' ' ' VAL . 42.7 t -64.7 -30.28 49.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.46 1.1 . . . . 0.0 109.314 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 75' ' ' SER . . . . . 0.503 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 2.0 t -66.03 -44.69 83.93 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.538 1.149 . . . . 0.0 109.988 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 3.3 m-85 -64.82 -51.63 61.1 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.517 1.136 . . . . 0.0 110.986 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -61.39 -49.17 80.15 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.468 1.105 . . . . 0.0 110.966 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 78' ' ' VAL . . . . . 0.525 HG23 ' O ' ' A' ' 74' ' ' VAL . 72.4 t -65.24 -28.1 43.72 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.464 0.744 . . . . 0.0 109.295 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 79' ' ' THR . . . . . 0.484 ' O ' ' CB ' ' A' ' 83' ' ' SER . 1.4 m -71.58 -36.0 70.74 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.546 1.154 . . . . 0.0 110.375 -179.963 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 48.1 mtt-85 -71.16 -44.25 65.89 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.49 1.119 . . . . 0.0 110.285 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 77.0 t -68.99 -49.5 62.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.522 1.139 . . . . 0.0 109.343 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 4.4 mt-10 -63.55 -35.87 81.9 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.117 . . . . 0.0 110.287 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . 0.484 ' CB ' ' O ' ' A' ' 79' ' ' THR . 4.0 m -61.99 -52.8 62.54 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.119 . . . . 0.0 109.995 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -56.86 -42.52 79.89 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 0.0 110.283 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 1.8 tttp -67.79 -33.41 74.76 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.123 . . . . 0.0 109.335 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -67.45 -42.81 82.47 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 0.0 108.339 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 1.6 t-20 -61.07 -48.65 80.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.117 . . . . 0.0 109.241 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 1.8 m120 -62.41 -38.0 87.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 0.0 109.281 -179.958 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 89' ' ' LEU . . . . . 0.67 ' O ' HD23 ' A' ' 93' ' ' LEU . 7.1 tp -61.3 -44.09 97.78 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.546 1.154 . . . . 0.0 109.323 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 4.2 t90 -60.94 -43.28 98.88 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.525 1.141 . . . . 0.0 107.999 179.972 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 16.8 mt -59.7 -36.39 76.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 109.284 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 2.7 m-85 -75.17 -32.79 61.37 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 111.047 179.949 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 93' ' ' LEU . . . . . 0.67 HD23 ' O ' ' A' ' 89' ' ' LEU . 3.0 mm? . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.478 1.111 . . . . 0.0 109.269 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 46.8 t . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 110.031 -0.359 . . . . 0.0 110.031 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 2.8 mpt_? -58.07 -34.67 70.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 110.274 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . 0.402 ' O ' HG23 ' A' ' 13' ' ' VAL . 79.6 t -70.93 -41.77 77.1 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.45 1.094 . . . . 0.0 109.325 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -65.27 -37.4 87.09 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.469 1.105 . . . . 0.0 109.311 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -64.76 -52.27 57.86 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 0.0 109.338 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -52.65 -45.86 66.91 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.497 1.123 . . . . 0.0 109.277 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . 0.402 HG23 ' O ' ' A' ' 9' ' ' VAL . 61.7 t -65.57 -37.08 79.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.114 . . . . 0.0 109.316 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -63.17 -30.22 71.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.51 1.132 . . . . 0.0 109.279 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -69.81 -26.9 64.47 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 109.28 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 109.32 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 108.266 -1.012 . . . . 0.0 108.266 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -70.68 -60.04 2.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 110.343 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 11.0 t -62.67 -23.12 66.95 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.48 1.113 . . . . 0.0 110.018 179.951 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 78.6 t60 -72.49 -48.75 38.18 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.468 1.105 . . . . 0.0 109.593 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -60.17 -51.99 67.21 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.526 1.141 . . . . 0.0 109.332 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 1.9 t80 -57.9 -46.2 85.3 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.561 1.163 . . . . 0.0 111.008 179.941 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 32' ' ' MET . . . . . 0.474 ' O ' ' CB ' ' A' ' 36' ' ' PHE . 4.9 ttp -65.24 -29.59 70.4 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.461 1.101 . . . . 0.0 111.016 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 2.1 ttpt -67.72 -48.42 66.56 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.482 1.114 . . . . 0.0 109.336 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 34' ' ' GLY . . . . . 0.439 ' O ' HG22 ' A' ' 37' ' ' THR . . . -60.78 -51.64 57.37 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.509 1.131 . . . . 0.0 110.993 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 96.0 t -64.26 -31.43 53.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.431 0.724 . . . . 0.0 109.277 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 36' ' ' PHE . . . . . 0.704 ' CE1' ' CG ' ' A' ' 76' ' ' TYR . 3.4 t80 -67.15 -46.75 73.11 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 111.003 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 37' ' ' THR . . . . . 0.439 HG22 ' O ' ' A' ' 34' ' ' GLY . 0.7 OUTLIER -64.84 -38.57 91.43 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.456 1.098 . . . . 0.0 110.404 179.991 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 21.4 t80 -67.61 -54.31 20.81 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 0.0 111.0 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 54.9 t -61.03 -30.02 46.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.506 1.129 . . . . 0.0 109.311 179.943 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 3.6 m . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.497 1.123 . . . . 0.0 110.429 179.977 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.033 0 N-CA-C 111.036 -0.826 . . . . 0.0 111.036 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 2.8 ttp -49.62 -48.65 48.88 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.508 0.77 . . . . 0.0 110.998 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -51.35 -45.52 62.37 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.517 1.135 . . . . 0.0 109.277 -179.976 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 2.1 t80 -60.32 -46.9 88.25 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.54 1.15 . . . . 0.0 111.014 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -53.68 -48.99 59.62 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.505 1.128 . . . . 0.0 111.037 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 26.4 tp -59.41 -48.54 81.26 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.51 0.771 . . . . 0.0 109.31 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -56.92 -38.65 73.16 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.524 1.14 . . . . 0.0 110.292 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 77.7 mtp -63.58 -45.4 90.59 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 111.003 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 57.0 t80 -60.87 -43.12 98.86 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.449 1.093 . . . . 0.0 110.955 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 8.6 mt -69.02 -39.88 80.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.502 1.127 . . . . 0.0 109.248 -179.939 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 2.4 mt-30 -64.82 -32.55 74.3 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.523 1.139 . . . . 0.0 110.311 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.516 1.135 . . . . 0.0 110.275 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 62' ' ' TRP . . . . . 0.896 ' O ' HG23 ' A' ' 66' ' ' VAL . 3.7 p90 . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 107.978 -1.119 . . . . 0.0 107.978 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 3.3 m -64.61 -38.24 90.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 110.002 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -66.16 -49.96 65.59 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.534 1.146 . . . . 0.0 109.329 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 3.7 tp -61.07 -34.68 75.29 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.488 1.118 . . . . 0.0 109.273 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 66' ' ' VAL . . . . . 0.896 HG23 ' O ' ' A' ' 62' ' ' TRP . 74.1 t -72.05 -35.19 52.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.127 . . . . 0.0 109.324 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.53 -29.5 62.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.445 1.091 . . . . 0.0 109.345 179.936 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 14.5 t -73.28 -53.38 18.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 0.0 109.308 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 69' ' ' VAL . . . . . 0.484 HG13 ' N ' ' A' ' 70' ' ' ALA . 8.0 p -64.88 -50.09 76.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.501 1.125 . . . . 0.0 109.296 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 70' ' ' ALA . . . . . 0.484 ' N ' HG13 ' A' ' 69' ' ' VAL . . . -63.04 -34.15 76.95 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.487 1.117 . . . . 0.0 109.235 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 71' ' ' GLY . . . . . 0.497 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -69.24 -33.04 72.77 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.532 1.145 . . . . 0.0 110.993 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 7.8 t -70.55 -53.04 17.66 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.535 0.785 . . . . 0.0 110.005 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 99.6 t -61.14 -51.79 69.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.489 1.118 . . . . 0.0 109.254 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 74' ' ' VAL . . . . . . . . . . . . . 45.3 t -61.22 -33.32 55.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.513 1.133 . . . . 0.0 109.295 -179.969 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 75' ' ' SER . . . . . 0.497 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 1.6 m -60.55 -48.85 79.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 0.0 109.99 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 76' ' ' TYR . . . . . 0.704 ' CG ' ' CE1' ' A' ' 36' ' ' PHE . 9.2 m-85 -62.66 -48.25 80.16 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 0.0 111.024 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -57.41 -49.28 74.25 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.477 1.111 . . . . 0.0 111.0 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 78' ' ' VAL . . . . . 0.625 ' HA ' HG12 ' A' ' 81' ' ' VAL . 3.2 p -68.36 -24.61 29.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.514 0.773 . . . . 0.0 109.294 179.95 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 79' ' ' THR . . . . . 0.494 ' O ' ' CB ' ' A' ' 83' ' ' SER . 0.9 OUTLIER -73.8 -34.88 64.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.566 1.166 . . . . 0.0 110.413 -179.973 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -74.85 -44.26 50.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.136 . . . . 0.0 110.278 -179.967 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 81' ' ' VAL . . . . . 0.625 HG12 ' HA ' ' A' ' 78' ' ' VAL . 9.6 p -71.69 -37.98 64.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.528 1.143 . . . . 0.0 109.29 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 82' ' ' GLU . . . . . 0.501 ' CB ' ' O ' ' A' ' 78' ' ' VAL . 15.2 tt0 -75.75 -27.46 58.1 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 110.274 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . 0.494 ' CB ' ' O ' ' A' ' 79' ' ' THR . 6.2 t -73.2 -43.55 61.15 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.476 1.11 . . . . 0.0 110.0 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 7.6 tt0 -69.58 -44.58 70.52 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.509 1.131 . . . . 0.0 110.295 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 8.5 tttt -67.91 -46.06 72.62 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.477 1.111 . . . . 0.0 109.36 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 86' ' ' CYS . . . . . 0.5 ' CB ' ' O ' ' A' ' 82' ' ' GLU . 50.8 t -63.79 -34.62 78.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 108.286 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 5.2 m-20 -62.31 -49.06 77.13 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.517 1.136 . . . . 0.0 109.323 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 27.2 t30 -58.47 -44.76 89.44 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.542 1.151 . . . . 0.0 109.316 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -57.73 -46.5 84.35 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 109.355 179.965 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 6.3 t-105 -61.71 -40.62 95.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.516 1.135 . . . . 0.0 108.033 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 2.2 tt -59.76 -34.79 73.44 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.478 1.111 . . . . 0.0 109.31 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 4.0 m-85 -75.09 -42.78 56.01 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 111.017 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 4.2 tt . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.532 1.145 . . . . 0.0 109.297 -179.997 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.454 -0.259 0 N-CA-C 110.001 -0.37 . . . . 0.0 110.001 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 4.7 mmt180 -59.33 -41.07 88.27 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 110.277 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 24.8 t -70.58 -37.03 68.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.116 . . . . 0.0 109.322 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . 0.509 ' O ' ' HB2' ' A' ' 14' ' ' ALA . 0.8 OUTLIER -66.28 -32.92 74.62 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.138 . . . . 0.0 109.261 -179.986 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -76.61 -38.35 54.93 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.487 1.117 . . . . 0.0 109.304 -179.963 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -61.07 -51.19 70.2 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.12 . . . . 0.0 109.321 179.935 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 10.0 p -68.31 -37.7 78.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.499 1.125 . . . . 0.0 109.309 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.509 ' HB2' ' O ' ' A' ' 10' ' ' ASP . . . -56.65 -42.22 78.54 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.473 1.108 . . . . 0.0 109.298 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -70.7 -20.19 62.69 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.53 1.144 . . . . 0.0 109.267 -179.953 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.516 0 O-C-N 124.529 1.143 . . . . 0.0 109.288 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 9.0 t . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 108.299 -1.0 . . . . 0.0 108.299 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -70.73 -56.85 5.45 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.465 1.103 . . . . 0.0 110.325 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 28' ' ' SER . . . . . 0.402 ' CB ' ' OE1' ' A' ' 84' ' ' GLU . 0.1 OUTLIER -61.37 -34.71 75.76 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.515 1.135 . . . . 0.0 110.047 179.971 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 1.1 t-80 -63.55 -49.08 74.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 0.0 109.58 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -56.57 -49.2 75.56 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.479 1.112 . . . . 0.0 109.292 180.0 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -61.93 -36.7 82.14 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 0.0 110.993 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 32' ' ' MET . . . . . 0.477 ' O ' HG12 ' A' ' 35' ' ' VAL . 0.0 OUTLIER -61.42 -44.0 97.89 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.498 1.124 . . . . 0.0 110.998 -179.984 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.64 -42.22 87.06 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.461 1.101 . . . . 0.0 109.279 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -58.33 -52.68 51.27 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.463 1.102 . . . . 0.0 110.986 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . 0.82 ' O ' HG23 ' A' ' 39' ' ' VAL . 9.4 p -63.11 -33.51 61.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.468 0.746 . . . . 0.0 109.306 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 56.6 t80 -66.75 -42.49 86.12 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.115 . . . . 0.0 110.997 -179.961 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 37' ' ' THR . . . . . 0.449 ' HA ' HG22 ' A' ' 40' ' ' THR . 2.3 m -67.5 -37.73 83.27 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.467 1.104 . . . . 0.0 110.396 179.951 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 2.2 m-85 -74.0 -36.9 64.53 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.521 1.138 . . . . 0.0 111.005 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 0.82 HG23 ' O ' ' A' ' 35' ' ' VAL . 53.6 t -67.65 -39.63 82.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.484 1.115 . . . . 0.0 109.324 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 40' ' ' THR . . . . . 0.449 HG22 ' HA ' ' A' ' 37' ' ' THR . 13.7 t . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 0.0 110.424 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.011 0 N-CA-C 111.0 -0.84 . . . . 0.0 111.0 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 3.5 ttt -51.02 -45.38 61.22 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 0.762 . . . . 0.0 111.026 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -51.19 -50.96 58.01 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.534 1.146 . . . . 0.0 109.299 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . 0.436 ' O ' ' CE ' ' A' ' 50' ' ' MET . 30.8 m-85 -61.04 -37.36 82.31 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.547 1.154 . . . . 0.0 110.949 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -64.16 -38.17 95.57 Favored Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.47 1.107 . . . . 0.0 110.991 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -67.58 -49.01 65.23 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.488 0.758 . . . . 0.0 109.265 -179.949 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -59.63 -42.57 92.99 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.563 1.165 . . . . 0.0 110.31 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 50' ' ' MET . . . . . 0.436 ' CE ' ' O ' ' A' ' 46' ' ' PHE . 2.3 mpp? -62.04 -47.11 86.17 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.489 1.118 . . . . 0.0 111.018 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 1.5 m-85 -58.15 -43.28 87.27 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 111.012 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 8.3 mt -69.36 -34.0 60.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.454 1.097 . . . . 0.0 109.295 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 19.9 mm-40 -72.47 -24.16 61.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 1.132 . . . . 0.0 110.318 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 41.2 ttt-85 . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.472 1.108 . . . . 0.0 110.281 179.985 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 62' ' ' TRP . . . . . . . . . . . . . 17.4 p-90 . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 108.014 -1.106 . . . . 0.0 108.014 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 26.4 t -69.77 -50.56 42.0 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.109 . . . . 0.0 109.981 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 64' ' ' LEU . . . . . 0.479 ' O ' HG23 ' A' ' 68' ' ' VAL . 0.2 OUTLIER -71.67 -29.78 64.97 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.509 1.131 . . . . 0.0 109.319 179.989 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -67.17 -45.05 78.13 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.535 1.147 . . . . 0.0 109.296 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 66' ' ' VAL . . . . . 0.583 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 0.3 OUTLIER -71.87 -31.76 42.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.117 . . . . 0.0 109.31 -179.977 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.15 -29.7 63.06 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.549 1.155 . . . . 0.0 109.287 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 68' ' ' VAL . . . . . 0.479 HG23 ' O ' ' A' ' 64' ' ' LEU . 4.3 t -77.04 -53.12 15.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.536 1.147 . . . . 0.0 109.312 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 69' ' ' VAL . . . . . 0.515 ' CG1' ' N ' ' A' ' 70' ' ' ALA . 0.5 OUTLIER -63.04 -50.02 81.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.111 . . . . 0.0 109.307 -179.983 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 70' ' ' ALA . . . . . 0.639 ' O ' HG23 ' A' ' 74' ' ' VAL . . . -67.84 -32.32 72.76 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.478 1.111 . . . . 0.0 109.286 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 71' ' ' GLY . . . . . 0.491 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -68.59 -36.89 84.27 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.495 1.122 . . . . 0.0 111.019 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -70.31 -53.32 17.27 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 0.776 . . . . 0.0 109.965 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 3.9 t -60.07 -51.5 72.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.478 1.111 . . . . 0.0 109.296 -179.951 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 74' ' ' VAL . . . . . 0.639 HG23 ' O ' ' A' ' 70' ' ' ALA . 92.0 t -62.17 -30.35 48.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 109.276 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 75' ' ' SER . . . . . 0.491 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 1.9 t -66.18 -44.83 82.87 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 109.994 179.986 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 2.5 m-85 -63.67 -51.45 65.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.471 1.107 . . . . 0.0 110.972 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 77' ' ' GLY . . . . . 0.559 ' O ' HG12 ' A' ' 81' ' ' VAL . . . -61.95 -49.45 75.36 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.485 1.115 . . . . 0.0 110.978 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 78' ' ' VAL . . . . . 0.495 ' O ' ' CB ' ' A' ' 82' ' ' GLU . 54.4 t -64.19 -26.86 41.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.535 0.785 . . . . 0.0 109.33 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 79' ' ' THR . . . . . 0.445 ' CB ' ' O ' ' A' ' 75' ' ' SER . 1.8 m -74.18 -35.72 64.0 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.128 . . . . 0.0 110.44 179.948 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -70.08 -44.37 69.2 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.467 1.104 . . . . 0.0 110.3 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 81' ' ' VAL . . . . . 0.559 HG12 ' O ' ' A' ' 77' ' ' GLY . 5.6 p -74.98 -33.31 29.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.509 1.131 . . . . 0.0 109.283 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 82' ' ' GLU . . . . . 0.495 ' CB ' ' O ' ' A' ' 78' ' ' VAL . 1.4 tm-20 -72.02 -36.8 69.8 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.106 . . . . 0.0 110.255 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 12.8 t -69.57 -53.18 20.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.456 1.097 . . . . 0.0 110.015 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 84' ' ' GLU . . . . . 0.402 ' OE1' ' CB ' ' A' ' 28' ' ' SER . 0.7 OUTLIER -58.55 -47.82 82.94 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.561 1.163 . . . . 0.0 110.292 -179.983 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 31.4 tttp -67.35 -29.66 69.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.497 1.123 . . . . 0.0 109.273 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 1.2 m -62.67 -48.17 80.47 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 108.308 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 7.6 t30 -61.99 -47.97 82.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.134 . . . . 0.0 109.297 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 42.0 t30 -58.05 -35.69 71.7 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.456 1.097 . . . . 0.0 109.322 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -66.76 -44.83 80.37 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 0.0 109.305 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 2.9 t90 -56.85 -40.64 76.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 0.0 108.005 179.964 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 91' ' ' LEU . . . . . 0.415 HD23 ' N ' ' A' ' 92' ' ' PHE . 0.7 OUTLIER -62.21 -47.99 81.99 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.554 1.159 . . . . 0.0 109.322 -179.975 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 92' ' ' PHE . . . . . 0.415 ' N ' HD23 ' A' ' 91' ' ' LEU . 0.5 OUTLIER -57.42 -46.86 83.05 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.494 1.122 . . . . 0.0 111.021 179.988 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 6.0 tt . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.487 1.117 . . . . 0.0 109.313 179.985 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.454 -0.267 0 N-CA-C 109.979 -0.378 . . . . 0.0 109.979 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -58.04 -43.36 86.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.13 . . . . 0.0 110.28 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 73.4 t -62.43 -44.59 99.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.118 . . . . 0.0 109.288 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -62.0 -38.42 88.55 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.128 . . . . 0.0 109.337 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 2.3 t70 -61.92 -52.46 63.97 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.498 1.124 . . . . 0.0 109.28 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . 0.428 ' O ' ' HB3' ' A' ' 15' ' ' ALA . . . -51.15 -51.57 52.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 109.321 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 72.0 t -56.89 -47.58 82.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.124 . . . . 0.0 109.32 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -55.61 -35.55 65.97 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 109.303 -179.973 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . 0.428 ' HB3' ' O ' ' A' ' 12' ' ' ALA . . . -66.69 -30.75 71.07 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.126 . . . . 0.0 109.284 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 1.2 tttp . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.44 1.088 . . . . 0.0 109.288 -179.991 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 108.313 -0.995 . . . . 0.0 108.313 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -69.87 -58.14 4.22 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.467 1.104 . . . . 0.0 110.257 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -55.76 -41.16 73.6 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.495 1.122 . . . . 0.0 110.012 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -60.45 -48.45 81.69 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 109.609 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -55.74 -51.9 65.76 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.137 . . . . 0.0 109.359 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 21.7 t80 -56.43 -46.29 80.34 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.114 . . . . 0.0 110.993 179.962 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 32' ' ' MET . . . . . . . . . . . . . 2.0 ttp -60.26 -42.29 95.04 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.486 1.116 . . . . 0.0 111.017 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -58.26 -48.98 78.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.113 . . . . 0.0 109.304 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 34' ' ' GLY . . . . . 0.726 ' O ' HG22 ' A' ' 37' ' ' THR . . . -56.29 -50.18 63.85 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.498 1.124 . . . . 0.0 110.973 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . 0.462 ' O ' HG12 ' A' ' 39' ' ' VAL . 78.9 t -62.44 -32.6 55.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.503 0.766 . . . . 0.0 109.319 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 10.0 t80 -62.24 -48.14 81.27 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.497 1.123 . . . . 0.0 110.995 -179.959 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 37' ' ' THR . . . . . 0.726 HG22 ' O ' ' A' ' 34' ' ' GLY . 10.0 t -68.53 -33.39 74.04 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.109 . . . . 0.0 110.416 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 1.8 m-85 -66.3 -52.72 44.54 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 111.001 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 0.462 HG12 ' O ' ' A' ' 35' ' ' VAL . 12.3 p -66.18 -30.8 51.06 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 0.0 109.287 179.971 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 40' ' ' THR . . . . . 0.409 ' O ' HG22 ' A' ' 40' ' ' THR . 80.8 m . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 110.433 180.0 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 43' ' ' GLY . . . . . 0.428 ' O ' ' N ' ' A' ' 46' ' ' PHE . . . . . . . . 0 CA--C 1.53 0.986 0 N-CA-C 111.029 -0.828 . . . . 0.0 111.029 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 2.4 mtt -37.66 -46.65 0.89 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.456 0.739 . . . . 0.0 110.925 -179.954 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -55.7 -51.13 68.37 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.499 1.125 . . . . 0.0 109.288 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . 0.428 ' N ' ' O ' ' A' ' 43' ' ' GLY . 21.1 m-85 -61.78 -37.94 86.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.452 1.095 . . . . 0.0 111.007 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -59.0 -46.69 93.34 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.483 1.115 . . . . 0.0 110.99 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -63.36 -49.16 74.98 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 0.754 . . . . 0.0 109.296 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 2.8 mt-30 -55.34 -43.95 75.45 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.493 1.121 . . . . 0.0 110.259 -179.957 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 15.5 mtt -61.33 -47.46 85.82 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 110.96 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 1.2 t80 -56.28 -41.17 75.42 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.511 1.132 . . . . 0.0 110.963 -179.964 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 59.5 mt -74.16 -33.95 36.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.43 1.081 . . . . 0.0 109.303 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -74.85 -15.68 60.71 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.544 1.153 . . . . 0.0 110.274 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.548 1.155 . . . . 0.0 110.282 -179.946 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 62' ' ' TRP . . . . . . . . . . . . . 24.1 t90 . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 108.002 -1.11 . . . . 0.0 108.002 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 63' ' ' SER . . . . . 0.468 ' O ' HG12 ' A' ' 66' ' ' VAL . 20.3 t -67.5 -43.53 80.67 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.504 1.127 . . . . 0.0 109.987 -179.988 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 64' ' ' LEU . . . . . 0.815 ' O ' HG23 ' A' ' 68' ' ' VAL . 0.1 OUTLIER -74.08 -31.85 63.0 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.44 1.088 . . . . 0.0 109.274 -179.974 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 65' ' ' LEU . . . . . 0.413 ' O ' HG23 ' A' ' 69' ' ' VAL . 2.3 tt -67.76 -44.5 77.33 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.491 1.119 . . . . 0.0 109.338 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 66' ' ' VAL . . . . . 0.569 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 6.0 p -72.18 -31.84 40.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.461 1.101 . . . . 0.0 109.286 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.58 -29.46 62.42 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.518 1.136 . . . . 0.0 109.333 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 68' ' ' VAL . . . . . 0.815 HG23 ' O ' ' A' ' 64' ' ' LEU . 41.7 t -78.12 -50.79 18.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 109.306 179.942 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 69' ' ' VAL . . . . . 0.413 HG23 ' O ' ' A' ' 65' ' ' LEU . 92.9 t -64.9 -50.62 74.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 0.0 109.259 -179.957 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 70' ' ' ALA . . . . . 0.569 ' HB3' ' O ' ' A' ' 66' ' ' VAL . . . -67.69 -36.11 80.05 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.522 1.139 . . . . 0.0 109.279 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 71' ' ' GLY . . . . . 0.501 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -67.26 -34.08 84.57 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.464 1.103 . . . . 0.0 110.971 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -70.68 -53.14 16.87 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.465 0.744 . . . . 0.0 109.979 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 71.7 t -60.6 -52.13 65.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.47 1.106 . . . . 0.0 109.332 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 74' ' ' VAL . . . . . . . . . . . . . 44.6 t -61.0 -33.01 54.06 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.477 1.111 . . . . 0.0 109.313 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 75' ' ' SER . . . . . 0.501 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 1.8 m -62.07 -49.49 75.73 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.12 . . . . 0.0 110.007 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 76' ' ' TYR . . . . . 0.49 ' O ' HG22 ' A' ' 79' ' ' THR . 3.5 m-85 -59.96 -51.44 69.66 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.488 1.117 . . . . 0.0 110.974 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -61.4 -34.5 88.53 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.517 1.136 . . . . 0.0 111.0 -179.947 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 78' ' ' VAL . . . . . 0.509 ' O ' ' CB ' ' A' ' 82' ' ' GLU . 4.9 t -74.22 -27.93 22.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.524 0.779 . . . . 0.0 109.259 -179.972 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 79' ' ' THR . . . . . 0.49 HG22 ' O ' ' A' ' 76' ' ' TYR . 0.5 OUTLIER -74.01 -36.66 64.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 110.402 -179.999 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 2.1 mtt-85 -73.31 -44.55 58.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 110.311 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 61.8 t -70.8 -44.45 76.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 109.314 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 82' ' ' GLU . . . . . 0.509 ' CB ' ' O ' ' A' ' 78' ' ' VAL . 1.8 tt0 -68.53 -28.77 67.28 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.493 1.121 . . . . 0.0 110.298 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . 0.474 ' CB ' ' O ' ' A' ' 79' ' ' THR . 3.4 m -69.41 -52.01 30.99 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.099 . . . . 0.0 109.999 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -59.65 -44.52 93.51 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.481 1.113 . . . . 0.0 110.296 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 9.2 ttmt -69.27 -32.77 72.17 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.497 1.123 . . . . 0.0 109.332 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 86' ' ' CYS . . . . . 0.401 ' SG ' ' O ' ' A' ' 82' ' ' GLU . 2.2 m -68.38 -37.75 80.71 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.465 1.103 . . . . 0.0 108.315 179.959 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 60.6 m-20 -65.28 -48.9 71.57 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.507 1.129 . . . . 0.0 109.346 179.927 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -59.48 -44.51 93.04 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 0.0 109.315 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -61.99 -44.23 97.17 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.509 1.131 . . . . 0.0 109.295 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 1.1 t90 -57.11 -39.58 75.36 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.525 1.141 . . . . 0.0 107.985 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -61.82 -47.54 84.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 109.304 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 9.7 m-85 -59.15 -51.27 70.73 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 110.975 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.132 . . . . 0.0 109.297 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 7' ' ' SER . . . . . 0.4 ' O ' ' OD1' ' A' ' 11' ' ' ASP . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 110.006 -0.368 . . . . 0.0 110.006 . . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -63.92 -45.88 87.3 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.544 1.153 . . . . 0.0 110.278 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 55.4 t -64.68 -41.05 91.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 0.0 109.318 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 3.9 t0 -63.83 -32.92 74.59 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.546 1.153 . . . . 0.0 109.3 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' ASP . . . . . 0.4 ' OD1' ' O ' ' A' ' 7' ' ' SER . 0.7 OUTLIER -73.79 -40.38 63.47 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 109.339 179.941 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -58.83 -48.62 80.7 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.516 1.135 . . . . 0.0 109.321 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 12.0 p -67.03 -37.51 79.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.139 . . . . 0.0 109.313 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -55.95 -41.98 75.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 109.301 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -65.22 -26.96 68.35 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.479 1.112 . . . . 0.0 109.299 -179.954 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 0.0 109.332 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 19.7 t . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 108.307 -0.997 . . . . 0.0 108.307 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -71.66 -52.27 18.77 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.496 1.123 . . . . 0.0 110.299 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 20.9 t -61.44 -35.0 76.37 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.142 . . . . 0.0 109.984 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -67.74 -45.98 73.43 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 0.0 109.624 179.966 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -57.04 -44.15 82.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.274 179.969 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 1.4 t80 -64.1 -48.07 77.59 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.464 1.102 . . . . 0.0 110.967 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 32' ' ' MET . . . . . 0.486 ' O ' ' CB ' ' A' ' 36' ' ' PHE . 0.0 OUTLIER -64.1 -25.45 68.1 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.482 1.114 . . . . 0.0 111.028 179.974 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -73.73 -49.04 27.53 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.563 1.164 . . . . 0.0 109.301 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 34' ' ' GLY . . . . . 0.44 ' O ' HG22 ' A' ' 37' ' ' THR . . . -64.68 -43.01 96.97 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.487 1.117 . . . . 0.0 111.038 179.972 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 55.5 t -69.76 -33.76 57.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.499 0.764 . . . . 0.0 109.268 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 36' ' ' PHE . . . . . 0.486 ' CB ' ' O ' ' A' ' 32' ' ' MET . 2.5 t80 -65.06 -48.07 75.08 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.547 1.155 . . . . 0.0 110.984 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 37' ' ' THR . . . . . 0.44 HG22 ' O ' ' A' ' 34' ' ' GLY . 3.1 t -68.83 -34.22 75.13 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.113 . . . . 0.0 110.379 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 1.6 m-85 -63.9 -47.03 82.2 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.465 1.103 . . . . 0.0 111.029 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 88.7 t -72.35 -30.48 35.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.528 1.142 . . . . 0.0 109.239 -179.97 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 1.8 m . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 110.398 -179.976 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 43' ' ' GLY . . . . . 0.439 ' O ' ' N ' ' A' ' 46' ' ' PHE . . . . . . . . 0 CA--C 1.53 0.989 0 N-CA-C 110.983 -0.847 . . . . 0.0 110.983 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -38.7 -40.3 0.59 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.462 0.742 . . . . 0.0 111.024 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -57.66 -50.93 71.56 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 0.0 109.343 179.946 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . 0.439 ' N ' ' O ' ' A' ' 43' ' ' GLY . 24.5 m-85 -60.63 -36.75 79.41 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.112 . . . . 0.0 111.019 179.97 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -58.97 -54.08 41.07 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.487 1.117 . . . . 0.0 110.998 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 13.3 tp -58.59 -49.06 78.85 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.47 0.747 . . . . 0.0 109.281 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 49' ' ' GLN . . . . . 0.484 ' HB3' HD13 ' A' ' 64' ' ' LEU . 0.2 OUTLIER -57.62 -30.81 65.65 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 110.282 -179.976 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -72.83 -40.21 65.96 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.484 1.115 . . . . 0.0 110.991 -179.965 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 15.2 t80 -68.51 -40.63 80.76 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 110.968 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 52' ' ' ILE . . . . . 0.465 ' CD1' ' HA ' ' A' ' 49' ' ' GLN . 5.1 pt -73.27 -48.24 43.44 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.523 1.14 . . . . 0.0 109.313 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -70.07 -16.94 63.21 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.495 1.122 . . . . 0.0 110.324 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.496 1.123 . . . . 0.0 110.299 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 62' ' ' TRP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.347 0 N-CA-C 108.001 -1.111 . . . . 0.0 108.001 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -64.31 -50.67 66.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 0.0 109.972 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 64' ' ' LEU . . . . . 0.484 HD13 ' HB3' ' A' ' 49' ' ' GLN . 0.5 OUTLIER -62.48 -38.72 90.95 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.453 1.096 . . . . 0.0 109.324 179.99 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 1.9 tt -64.07 -36.12 82.96 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 109.324 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 66' ' ' VAL . . . . . 0.418 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 3.8 t -72.42 -36.29 54.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.437 1.085 . . . . 0.0 109.289 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -72.25 -29.69 64.17 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.491 1.12 . . . . 0.0 109.311 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 13.1 t -76.69 -52.38 17.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 109.322 179.972 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 28.2 t -61.59 -50.24 81.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 109.326 179.959 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 70' ' ' ALA . . . . . 0.502 ' O ' HG12 ' A' ' 74' ' ' VAL . . . -67.55 -32.65 73.57 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.494 1.121 . . . . 0.0 109.286 179.962 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 71' ' ' GLY . . . . . 0.502 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -68.07 -35.24 83.35 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.546 1.154 . . . . 0.0 111.027 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -72.0 -53.07 14.12 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.438 0.728 . . . . 0.0 109.988 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 78.9 t -59.66 -52.1 64.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.574 1.171 . . . . 0.0 109.269 -179.978 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 74' ' ' VAL . . . . . 0.742 ' O ' HG13 ' A' ' 78' ' ' VAL . 3.2 p -61.22 -33.77 57.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.481 1.113 . . . . 0.0 109.291 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 75' ' ' SER . . . . . 0.502 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 3.3 t -64.67 -39.89 94.46 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.549 1.155 . . . . 0.0 110.015 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 1.2 t80 -66.74 -48.66 68.44 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.487 1.117 . . . . 0.0 110.963 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -62.65 -47.28 90.37 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.543 1.152 . . . . 0.0 110.986 -179.948 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 78' ' ' VAL . . . . . 0.742 HG13 ' O ' ' A' ' 74' ' ' VAL . 11.5 m -69.09 -24.75 28.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.479 0.752 . . . . 0.0 109.294 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 79' ' ' THR . . . . . 0.492 ' CB ' ' O ' ' A' ' 75' ' ' SER . 1.3 m -73.98 -36.17 64.52 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 110.453 179.943 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -73.75 -44.13 57.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 0.0 110.302 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 53.9 t -71.12 -44.02 74.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.131 . . . . 0.0 109.333 179.963 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 82' ' ' GLU . . . . . 0.502 ' CB ' ' O ' ' A' ' 78' ' ' VAL . 64.0 tt0 -66.57 -32.97 74.65 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 0.0 110.275 -179.982 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 28.3 t -69.04 -47.06 66.31 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.486 1.116 . . . . 0.0 109.972 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -58.86 -49.78 76.45 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.466 1.104 . . . . 0.0 110.306 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 21.2 tttt -66.41 -38.08 86.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.109 . . . . 0.0 109.279 -179.947 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 1.6 m -59.82 -42.94 94.6 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.502 1.126 . . . . 0.0 108.288 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 87' ' ' ASN . . . . . 0.443 ' HA ' ' CE3' ' A' ' 90' ' ' TRP . 1.1 t30 -63.37 -48.32 78.39 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 109.291 -179.954 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 47.3 t30 -57.87 -38.68 76.17 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.501 1.126 . . . . 0.0 109.284 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 1.1 tp -64.74 -40.94 96.16 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 0.0 109.254 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 90' ' ' TRP . . . . . 0.443 ' CE3' ' HA ' ' A' ' 87' ' ' ASN . 28.9 m0 -60.13 -42.17 94.26 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.562 1.164 . . . . 0.0 108.0 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 6.6 tt -64.42 -41.81 96.41 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.489 1.118 . . . . 0.0 109.309 179.969 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 2.6 m-85 -61.14 -47.29 86.89 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.538 1.149 . . . . 0.0 111.028 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.529 1.143 . . . . 0.0 109.347 179.968 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 85.5 p . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.962 -0.384 . . . . 0.0 109.962 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.89 -45.98 72.91 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.534 1.146 . . . . 0.0 110.319 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 53.7 t -65.64 -38.28 81.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.532 1.145 . . . . 0.0 109.285 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . 0.456 ' O ' HG12 ' A' ' 13' ' ' VAL . 6.5 m-20 -64.08 -39.91 95.09 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.45 1.094 . . . . 0.0 109.294 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 71.8 m-20 -69.91 -39.71 76.03 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 109.259 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -57.3 -47.23 82.03 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.552 1.157 . . . . 0.0 109.325 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . 0.456 HG12 ' O ' ' A' ' 10' ' ' ASP . 10.6 p -70.09 -32.61 51.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.114 . . . . 0.0 109.336 179.95 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -57.32 -43.8 83.65 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.11 . . . . 0.0 109.33 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -70.25 -20.96 63.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.116 . . . . 0.0 109.327 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 0.0 109.308 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 1.8 m . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 108.264 -1.013 . . . . 0.0 108.264 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -70.51 -45.33 65.82 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.473 1.108 . . . . 0.0 110.307 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -60.51 -44.86 95.55 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.483 1.114 . . . . 0.0 110.03 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 5.2 t60 -61.61 -48.9 78.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.477 1.11 . . . . 0.0 109.593 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -59.38 -39.98 85.07 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.461 1.101 . . . . 0.0 109.295 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 17.7 t80 -64.61 -34.83 79.19 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.467 1.105 . . . . 0.0 111.009 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 32' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -68.72 -44.5 73.73 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.467 1.105 . . . . 0.0 110.976 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 2.7 tttp -68.62 -40.9 80.16 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 0.0 109.32 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -63.97 -52.92 40.86 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.465 1.103 . . . . 0.0 110.975 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . 0.484 ' O ' HG23 ' A' ' 39' ' ' VAL . 0.5 OUTLIER -59.72 -36.4 65.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.507 0.769 . . . . 0.0 109.322 179.966 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 50.6 t80 -61.44 -48.15 82.46 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.525 1.141 . . . . 0.0 110.963 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 3.3 m -63.02 -37.02 85.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 110.399 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -66.72 -49.22 66.74 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.453 1.096 . . . . 0.0 110.977 -179.944 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 0.484 HG23 ' O ' ' A' ' 35' ' ' VAL . 85.2 t -63.52 -29.86 48.35 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.556 1.16 . . . . 0.0 109.315 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 40' ' ' THR . . . . . 0.439 HG22 ' O ' ' A' ' 40' ' ' THR . 42.5 m . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 110.373 -179.946 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 43' ' ' GLY . . . . . 0.451 ' O ' ' N ' ' A' ' 46' ' ' PHE . . . . . . . . 0 CA--C 1.53 1.025 0 N-CA-C 111.02 -0.832 . . . . 0.0 111.02 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 1.2 ttt -37.12 -45.3 0.6 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.532 0.784 . . . . 0.0 111.016 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -54.1 -51.32 64.54 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.566 1.167 . . . . 0.0 109.321 180.0 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . 0.451 ' N ' ' O ' ' A' ' 43' ' ' GLY . 1.7 m-85 -59.78 -35.27 74.31 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.449 1.093 . . . . 0.0 111.011 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -70.24 -38.17 71.69 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.488 1.118 . . . . 0.0 110.977 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -62.86 -49.52 74.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 0.749 . . . . 0.0 109.284 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 14.5 pt20 -65.87 -35.8 81.67 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.516 1.135 . . . . 0.0 110.316 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 50' ' ' MET . . . . . 0.406 ' SD ' HD12 ' A' ' 64' ' ' LEU . 22.5 ttp -65.3 -45.67 83.47 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 1.106 . . . . 0.0 111.019 179.949 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 2.2 t80 -63.11 -44.71 94.88 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.478 1.111 . . . . 0.0 110.971 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 32.9 mt -66.89 -37.44 79.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.548 1.155 . . . . 0.0 109.307 -179.982 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 31.3 mt-30 -77.8 -15.93 58.72 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.521 1.138 . . . . 0.0 110.305 179.963 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.5 0 O-C-N 124.544 1.152 . . . . 0.0 110.304 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 62' ' ' TRP . . . . . . . . . . . . . 10.2 t-105 . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 107.97 -1.122 . . . . 0.0 107.97 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 63' ' ' SER . . . . . 0.461 ' O ' ' HB2' ' A' ' 67' ' ' ALA . 1.7 t -72.04 -39.17 69.28 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 110.007 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 64' ' ' LEU . . . . . 0.417 ' O ' HG23 ' A' ' 68' ' ' VAL . 5.7 tt -74.27 -38.91 63.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.476 1.11 . . . . 0.0 109.303 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 30.7 tp -66.97 -44.39 80.6 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.518 1.136 . . . . 0.0 109.306 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 66' ' ' VAL . . . . . 0.628 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 1.8 p -72.43 -31.76 39.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.552 1.158 . . . . 0.0 109.302 179.963 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . 0.461 ' HB2' ' O ' ' A' ' 63' ' ' SER . . . -72.47 -31.79 65.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.13 . . . . 0.0 109.312 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 68' ' ' VAL . . . . . 0.417 HG23 ' O ' ' A' ' 64' ' ' LEU . 8.3 t -78.38 -53.12 14.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.461 1.101 . . . . 0.0 109.316 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 69' ' ' VAL . . . . . 0.456 ' O ' HG23 ' A' ' 73' ' ' VAL . 54.7 t -60.9 -50.5 80.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.472 1.108 . . . . 0.0 109.305 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 70' ' ' ALA . . . . . 0.628 ' HB3' ' O ' ' A' ' 66' ' ' VAL . . . -70.19 -31.85 69.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.518 1.136 . . . . 0.0 109.261 -179.971 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . -65.11 -41.61 96.99 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.471 1.107 . . . . 0.0 110.977 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -70.45 -53.03 18.01 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.478 0.752 . . . . 0.0 110.015 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 73' ' ' VAL . . . . . 0.456 HG23 ' O ' ' A' ' 69' ' ' VAL . 92.2 t -55.13 -49.11 74.6 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.495 1.122 . . . . 0.0 109.322 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 74' ' ' VAL . . . . . 0.476 ' O ' HG23 ' A' ' 78' ' ' VAL . 46.8 t -65.95 -30.84 51.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.121 . . . . 0.0 109.32 179.964 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 75' ' ' SER . . . . . 0.483 ' O ' ' CB ' ' A' ' 79' ' ' THR . 0.4 OUTLIER -66.22 -45.14 81.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.128 . . . . 0.0 109.979 179.996 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 3.3 t80 -66.21 -51.24 59.63 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.122 . . . . 0.0 110.99 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -60.17 -49.17 81.53 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.483 1.115 . . . . 0.0 111.022 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 78' ' ' VAL . . . . . 0.476 HG23 ' O ' ' A' ' 74' ' ' VAL . 76.6 t -66.36 -27.87 41.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.464 0.744 . . . . 0.0 109.298 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 79' ' ' THR . . . . . 0.483 ' CB ' ' O ' ' A' ' 75' ' ' SER . 1.3 m -70.82 -36.2 72.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 0.0 110.418 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.93 -44.15 61.52 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 110.299 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 72.3 t -70.52 -36.95 68.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.47 1.106 . . . . 0.0 109.3 179.976 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 82' ' ' GLU . . . . . 0.513 ' O ' ' CB ' ' A' ' 86' ' ' CYS . 32.9 tt0 -72.49 -30.6 64.67 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.481 1.113 . . . . 0.0 110.331 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 33.4 t -72.06 -43.97 64.06 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 0.0 109.988 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -64.94 -47.4 77.83 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.477 1.11 . . . . 0.0 110.257 -179.967 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -69.92 -31.77 69.71 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 0.0 109.312 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 86' ' ' CYS . . . . . 0.513 ' CB ' ' O ' ' A' ' 82' ' ' GLU . 13.0 t -70.44 -34.01 71.97 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.538 1.149 . . . . 0.0 108.315 179.945 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 1.6 t-20 -69.21 -46.58 67.05 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.561 1.163 . . . . 0.0 109.266 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 1.3 m120 -63.16 -45.91 89.63 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.531 1.145 . . . . 0.0 109.342 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 2.1 mm? -59.91 -41.25 91.27 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.472 1.108 . . . . 0.0 109.29 179.961 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 90' ' ' TRP . . . . . 0.478 ' HA ' HD23 ' A' ' 93' ' ' LEU . 0.8 OUTLIER -61.17 -44.86 96.64 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 108.022 -179.992 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -56.98 -47.88 79.73 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 109.301 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 5.1 m-85 -57.56 -46.93 83.35 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.477 1.111 . . . . 0.0 111.03 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 93' ' ' LEU . . . . . 0.594 ' C ' HD12 ' A' ' 93' ' ' LEU . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.486 1.116 . . . . 0.0 109.306 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 15.0 t . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.98 -0.378 . . . . 0.0 109.98 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -64.79 -45.52 85.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 1.142 . . . . 0.0 110.342 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . 0.547 ' O ' HG13 ' A' ' 13' ' ' VAL . 76.3 t -71.62 -32.66 46.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.515 1.134 . . . . 0.0 109.312 179.956 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 8.1 m-20 -67.93 -39.89 83.43 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 0.0 109.272 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 1.6 t0 -73.44 -33.25 64.83 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.497 1.123 . . . . 0.0 109.284 -179.955 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -64.94 -50.37 66.69 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.115 . . . . 0.0 109.297 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . 0.547 HG13 ' O ' ' A' ' 9' ' ' VAL . 19.9 m -66.92 -35.89 75.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.108 . . . . 0.0 109.306 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -59.52 -42.07 91.43 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 109.337 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -65.08 -21.18 66.78 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.478 1.111 . . . . 0.0 109.299 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.481 1.113 . . . . 0.0 109.272 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 27.4 t . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 108.307 -0.998 . . . . 0.0 108.307 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -73.68 -53.44 10.41 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.479 1.112 . . . . 0.0 110.313 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 46.4 p -59.79 -33.07 71.23 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.452 1.095 . . . . 0.0 109.971 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 29' ' ' HIS . . . . . 0.412 ' CD2' ' HG2' ' A' ' 82' ' ' GLU . 1.9 m80 -69.82 -48.05 60.48 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.489 1.118 . . . . 0.0 109.588 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -53.56 -47.23 70.25 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 109.262 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 8.0 t80 -61.14 -51.2 70.07 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.475 1.109 . . . . 0.0 110.993 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 32' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -58.07 -34.23 69.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.105 . . . . 0.0 110.975 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -69.61 -45.0 69.57 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.49 1.119 . . . . 0.0 109.326 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -58.22 -41.36 94.81 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.526 1.141 . . . . 0.0 111.029 179.956 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 65.7 t -66.68 -46.36 86.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.544 0.79 . . . . 0.0 109.257 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 36' ' ' PHE . . . . . 0.539 ' O ' HG22 ' A' ' 39' ' ' VAL . 3.0 t80 -52.27 -46.21 65.75 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.54 1.15 . . . . 0.0 110.993 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 5.9 m -70.87 -33.75 70.92 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 110.413 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 67.2 t80 -66.28 -39.52 89.45 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.461 1.101 . . . . 0.0 111.028 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 0.539 HG22 ' O ' ' A' ' 36' ' ' PHE . 33.7 m -74.16 -37.93 47.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.556 1.16 . . . . 0.0 109.308 179.958 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 17.3 m . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.134 . . . . 0.0 110.366 -179.957 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.052 0 N-CA-C 111.005 -0.838 . . . . 0.0 111.005 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -56.07 -39.82 72.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 0.764 . . . . 0.0 110.964 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -64.47 -51.13 64.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.478 1.111 . . . . 0.0 109.313 -179.96 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . 0.469 ' HB3' ' CG2' ' A' ' 66' ' ' VAL . 15.7 m-85 -61.15 -31.86 71.58 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.499 1.124 . . . . 0.0 111.007 179.944 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -67.7 -48.0 58.39 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.483 1.115 . . . . 0.0 111.004 -179.966 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -59.55 -49.22 78.6 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.52 0.777 . . . . 0.0 109.278 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -57.6 -43.2 84.48 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.109 . . . . 0.0 110.334 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -66.15 -38.44 88.11 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.137 . . . . 0.0 110.989 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 1.9 t80 -61.85 -41.73 98.17 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.12 . . . . 0.0 110.978 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 89.1 mt -69.08 -41.79 81.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.546 1.154 . . . . 0.0 109.354 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 48.9 tt0 -72.78 -16.77 61.62 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 0.0 110.316 179.939 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 54' ' ' ARG . . . . . 0.402 ' HD2' ' CE3' ' A' ' 62' ' ' TRP . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.471 1.107 . . . . 0.0 110.318 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 62' ' ' TRP . . . . . 0.402 ' CE3' ' HD2' ' A' ' 54' ' ' ARG . 0.2 OUTLIER . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 107.968 -1.123 . . . . 0.0 107.968 . . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 63' ' ' SER . . . . . 0.403 ' O ' ' CB ' ' A' ' 67' ' ' ALA . 0.3 OUTLIER -71.98 -40.26 68.73 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.525 1.141 . . . . 0.0 109.963 -179.974 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 64' ' ' LEU . . . . . 0.781 ' O ' HG23 ' A' ' 68' ' ' VAL . 0.5 OUTLIER -74.0 -36.95 64.55 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.135 . . . . 0.0 109.319 -179.953 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -68.32 -44.5 75.24 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.515 1.134 . . . . 0.0 109.286 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 66' ' ' VAL . . . . . 0.613 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 1.5 p -72.14 -32.3 42.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.466 1.104 . . . . 0.0 109.305 -179.975 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . 0.403 ' CB ' ' O ' ' A' ' 63' ' ' SER . . . -73.18 -30.01 63.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 0.0 109.333 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 68' ' ' VAL . . . . . 0.781 HG23 ' O ' ' A' ' 64' ' ' LEU . 40.3 t -78.19 -52.84 15.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.473 1.108 . . . . 0.0 109.319 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 42.3 t -62.54 -50.18 80.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.492 1.12 . . . . 0.0 109.323 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 70' ' ' ALA . . . . . 0.613 ' HB3' ' O ' ' A' ' 66' ' ' VAL . . . -69.22 -32.19 71.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.553 1.158 . . . . 0.0 109.313 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 71' ' ' GLY . . . . . 0.503 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -67.11 -39.73 92.76 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.478 1.111 . . . . 0.0 111.0 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 2.1 t -71.6 -52.71 16.68 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 0.766 . . . . 0.0 110.044 179.957 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 53.9 t -57.51 -51.93 63.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.112 . . . . 0.0 109.287 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 74' ' ' VAL . . . . . 0.61 HG12 ' O ' ' A' ' 70' ' ' ALA . 3.5 p -64.08 -30.65 50.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.456 1.097 . . . . 0.0 109.272 -179.956 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 75' ' ' SER . . . . . 0.503 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 2.6 t -66.89 -44.05 81.84 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.539 1.149 . . . . 0.0 109.976 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 3.4 m-85 -64.83 -51.23 63.24 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.49 1.119 . . . . 0.0 111.034 179.96 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -62.2 -48.32 83.64 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.512 1.133 . . . . 0.0 110.993 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 78' ' ' VAL . . . . . 0.587 HG12 ' CD ' ' A' ' 82' ' ' GLU . 74.8 t -66.07 -25.44 35.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.487 0.757 . . . . 0.0 109.245 -179.962 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 79' ' ' THR . . . . . 0.486 ' CB ' ' O ' ' A' ' 75' ' ' SER . 1.5 m -75.24 -36.03 61.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.45 1.094 . . . . 0.0 110.428 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -71.41 -44.1 65.55 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 110.272 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 81' ' ' VAL . . . . . 0.551 HG22 ' HA ' ' A' ' 78' ' ' VAL . 17.0 m -69.66 -45.02 78.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.478 1.111 . . . . 0.0 109.276 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 82' ' ' GLU . . . . . 0.587 ' CD ' HG12 ' A' ' 78' ' ' VAL . 90.2 mt-10 -65.7 -31.39 72.37 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.474 1.109 . . . . 0.0 110.301 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 34.6 t -69.01 -48.64 62.52 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.495 1.122 . . . . 0.0 110.022 179.962 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -65.09 -49.97 67.93 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 110.336 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -63.62 -32.01 73.36 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 109.306 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 86' ' ' CYS . . . . . 0.501 ' CB ' ' O ' ' A' ' 82' ' ' GLU . 7.3 t -67.0 -43.91 81.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.531 1.144 . . . . 0.0 108.299 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 34.6 t30 -60.41 -49.17 78.65 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.46 1.1 . . . . 0.0 109.291 -179.944 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -61.07 -42.64 98.87 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 0.0 109.289 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 89' ' ' LEU . . . . . 0.688 ' O ' HD13 ' A' ' 93' ' ' LEU . 2.1 mm? -63.09 -32.98 74.48 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.126 . . . . 0.0 109.28 -179.954 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 16.9 t90 -65.56 -47.47 75.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.134 . . . . 0.0 107.986 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -57.52 -46.51 83.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.133 . . . . 0.0 109.282 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -62.13 -45.25 94.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.466 1.104 . . . . 0.0 110.963 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 93' ' ' LEU . . . . . 0.688 HD13 ' O ' ' A' ' 89' ' ' LEU . 6.5 mp . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 109.315 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 110.005 -0.369 . . . . 0.0 110.005 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -58.22 -48.35 80.66 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.472 1.107 . . . . 0.0 110.293 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . 0.602 ' O ' HG12 ' A' ' 13' ' ' VAL . 13.5 p -67.66 -36.96 77.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.523 1.139 . . . . 0.0 109.295 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . 0.519 ' O ' ' HB2' ' A' ' 14' ' ' ALA . 11.1 t70 -62.31 -32.26 72.98 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.48 1.113 . . . . 0.0 109.262 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 2.0 t0 -77.01 -48.27 18.39 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.499 1.124 . . . . 0.0 109.313 -179.964 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -53.43 -51.15 63.56 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.518 1.136 . . . . 0.0 109.262 -179.952 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . 0.602 HG12 ' O ' ' A' ' 9' ' ' VAL . 14.6 p -66.38 -41.13 88.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 0.0 109.28 -179.96 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.519 ' HB2' ' O ' ' A' ' 10' ' ' ASP . . . -57.29 -29.92 64.28 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 109.301 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -73.95 -17.21 61.04 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.125 . . . . 0.0 109.312 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.487 1.117 . . . . 0.0 109.311 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 6.6 t . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 108.32 -0.992 . . . . 0.0 108.32 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -70.02 -52.36 24.8 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.463 1.102 . . . . 0.0 110.294 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 28' ' ' SER . . . . . 0.495 ' O ' ' CB ' ' A' ' 32' ' ' MET . 0.6 OUTLIER -63.37 -27.03 69.03 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.46 1.1 . . . . 0.0 109.999 -179.99 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -70.93 -48.99 50.52 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 109.606 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -64.23 -51.93 61.24 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 109.333 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -58.87 -48.72 80.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.541 1.151 . . . . 0.0 111.046 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 32' ' ' MET . . . . . 0.495 ' CB ' ' O ' ' A' ' 28' ' ' SER . 3.7 ttm -58.33 -42.59 87.13 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.512 1.132 . . . . 0.0 110.97 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 55.4 tttt -58.23 -49.37 77.31 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 109.322 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -60.34 -46.39 94.4 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.487 1.117 . . . . 0.0 110.975 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . 0.403 ' O ' HG12 ' A' ' 39' ' ' VAL . 23.0 t -60.94 -37.55 77.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.453 0.737 . . . . 0.0 109.289 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 3.8 t80 -63.35 -44.0 96.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.549 1.156 . . . . 0.0 111.011 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 1.8 m -66.55 -33.91 76.74 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.484 1.115 . . . . 0.0 110.364 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 31.7 t80 -70.48 -56.15 7.26 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.442 1.089 . . . . 0.0 110.99 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 0.403 HG12 ' O ' ' A' ' 35' ' ' VAL . 14.5 p -56.8 -35.27 45.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.464 1.103 . . . . 0.0 109.302 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 40' ' ' THR . . . . . 0.447 HG22 ' O ' ' A' ' 40' ' ' THR . 50.5 m . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 0.0 110.37 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.001 0 N-CA-C 111.0 -0.84 . . . . 0.0 111.0 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -56.05 -44.01 78.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.454 0.738 . . . . 0.0 111.008 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -50.95 -51.31 53.66 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.45 1.094 . . . . 0.0 109.29 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 2.5 m-85 -60.78 -41.37 95.43 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.495 1.122 . . . . 0.0 111.007 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -63.5 -34.23 89.4 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.464 1.103 . . . . 0.0 111.022 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . 0.448 ' O ' HG22 ' A' ' 52' ' ' ILE . 0.8 OUTLIER -67.98 -49.58 60.83 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.464 0.744 . . . . 0.0 109.28 -179.984 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 49' ' ' GLN . . . . . 0.495 ' O ' ' CB ' ' A' ' 53' ' ' GLN . 0.7 OUTLIER -64.6 -31.84 73.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 110.315 179.999 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -69.68 -48.12 60.83 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.455 1.097 . . . . 0.0 110.989 -179.978 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 1.9 m-85 -60.03 -45.24 93.46 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.539 1.149 . . . . 0.0 110.979 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 52' ' ' ILE . . . . . 0.448 HG22 ' O ' ' A' ' 48' ' ' LEU . 10.2 tt -74.06 -26.01 20.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 0.0 109.314 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 53' ' ' GLN . . . . . 0.495 ' CB ' ' O ' ' A' ' 49' ' ' GLN . 2.0 tm0? -80.27 -18.65 48.73 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.107 . . . . 0.0 110.311 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 110.317 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 62' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 108.044 -1.095 . . . . 0.0 108.044 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 63' ' ' SER . . . . . 0.648 ' O ' HG12 ' A' ' 66' ' ' VAL . 3.5 t -63.06 -52.18 63.77 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.461 1.101 . . . . 0.0 109.997 179.948 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 64' ' ' LEU . . . . . 0.413 ' O ' HG23 ' A' ' 68' ' ' VAL . 0.2 OUTLIER -70.04 -29.84 66.98 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.133 . . . . 0.0 109.324 -179.987 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 41.5 tp -66.27 -43.74 85.56 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.483 1.115 . . . . 0.0 109.323 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 66' ' ' VAL . . . . . 0.648 HG12 ' O ' ' A' ' 63' ' ' SER . 8.4 p -72.72 -31.67 37.8 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.475 1.109 . . . . 0.0 109.301 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -71.18 -36.17 71.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 0.0 109.302 179.959 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 68' ' ' VAL . . . . . 0.413 HG23 ' O ' ' A' ' 64' ' ' LEU . 24.3 t -75.71 -53.17 16.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.464 1.103 . . . . 0.0 109.293 -179.969 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 46.2 t -58.53 -50.27 79.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.532 1.145 . . . . 0.0 109.307 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 70' ' ' ALA . . . . . 0.636 ' O ' HG12 ' A' ' 74' ' ' VAL . . . -67.92 -30.91 70.35 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.119 . . . . 0.0 109.303 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 71' ' ' GLY . . . . . 0.488 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -67.75 -36.92 88.2 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.566 1.167 . . . . 0.0 110.994 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -72.47 -52.99 13.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.505 0.768 . . . . 0.0 110.038 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 96.6 t -59.02 -52.11 64.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 0.0 109.271 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 74' ' ' VAL . . . . . 0.651 ' O ' HG23 ' A' ' 78' ' ' VAL . 4.1 p -61.99 -33.51 58.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.529 1.143 . . . . 0.0 109.279 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 75' ' ' SER . . . . . 0.488 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 1.6 m -61.52 -49.22 77.61 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.534 1.146 . . . . 0.0 109.97 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 2.2 t80 -60.9 -51.48 69.1 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.504 1.128 . . . . 0.0 110.997 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -60.47 -37.46 93.28 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.568 1.167 . . . . 0.0 110.988 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 78' ' ' VAL . . . . . 0.651 HG23 ' O ' ' A' ' 74' ' ' VAL . 48.7 t -73.24 -26.95 23.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.544 0.791 . . . . 0.0 109.292 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 79' ' ' THR . . . . . 0.484 ' O ' ' CB ' ' A' ' 83' ' ' SER . 0.4 OUTLIER -73.55 -36.51 65.66 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.448 1.093 . . . . 0.0 110.379 -179.999 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -73.92 -44.32 55.49 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.132 . . . . 0.0 110.329 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 79.7 t -70.94 -40.6 76.57 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.485 1.115 . . . . 0.0 109.287 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 82' ' ' GLU . . . . . 0.508 ' O ' ' CB ' ' A' ' 86' ' ' CYS . 0.9 OUTLIER -73.54 -26.43 60.85 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.469 1.106 . . . . 0.0 110.296 -179.988 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . 0.484 ' CB ' ' O ' ' A' ' 79' ' ' THR . 3.3 m -71.6 -49.05 43.97 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 110.001 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 8.2 tt0 -65.45 -45.35 84.11 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.135 . . . . 0.0 110.31 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.81 -40.38 88.06 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 109.314 179.952 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 86' ' ' CYS . . . . . 0.508 ' CB ' ' O ' ' A' ' 82' ' ' GLU . 9.6 t -61.79 -43.04 99.63 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.51 1.131 . . . . 0.0 108.334 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 21.1 t-20 -60.48 -50.05 75.1 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 0.0 109.29 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -58.82 -40.59 84.6 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.522 1.139 . . . . 0.0 109.289 -179.945 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -59.53 -42.82 93.19 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.527 1.142 . . . . 0.0 109.306 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 90' ' ' TRP . . . . . 0.491 ' CD1' ' C ' ' A' ' 90' ' ' TRP . 0.1 OUTLIER -60.35 -44.32 95.67 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.565 1.166 . . . . 0.0 108.022 179.986 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 2.9 mt -63.87 -30.68 71.74 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.456 1.097 . . . . 0.0 109.3 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 3.0 m-85 -74.96 -38.55 61.67 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.537 1.148 . . . . 0.0 111.026 179.965 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 93' ' ' LEU . . . . . 0.484 ' C ' HD23 ' A' ' 93' ' ' LEU . 1.1 tt . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.487 1.117 . . . . 0.0 109.25 -179.926 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 95.0 p . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 110.011 -0.366 . . . . 0.0 110.011 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -57.38 -38.15 73.77 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 110.307 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . 0.602 ' O ' HG12 ' A' ' 13' ' ' VAL . 52.4 t -70.0 -41.43 79.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 0.0 109.272 -179.978 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . 0.564 ' O ' ' HB2' ' A' ' 14' ' ' ALA . 13.0 t0 -63.19 -32.75 74.22 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.522 1.138 . . . . 0.0 109.313 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -73.43 -44.59 57.94 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.531 1.144 . . . . 0.0 109.322 179.992 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -59.13 -52.73 64.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 109.285 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . 0.602 HG12 ' O ' ' A' ' 9' ' ' VAL . 12.7 p -64.59 -36.72 78.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.537 1.148 . . . . 0.0 109.349 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.564 ' HB2' ' O ' ' A' ' 10' ' ' ASP . . . -58.07 -37.73 75.02 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.533 1.145 . . . . 0.0 109.295 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -72.92 -18.24 61.42 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.13 . . . . 0.0 109.298 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 0.0 109.334 179.939 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 3.5 t . . . . . 0 N--CA 1.452 -0.333 0 N-CA-C 108.315 -0.995 . . . . 0.0 108.315 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 10.9 mt-30 -74.28 -47.12 36.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 110.284 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -62.15 -35.57 79.18 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.141 . . . . 0.0 110.05 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -70.16 -46.75 64.04 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.491 1.119 . . . . 0.0 109.663 179.964 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -60.33 -42.86 96.54 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 109.34 179.948 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 1.1 t80 -69.03 -36.92 78.26 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.144 . . . . 0.0 111.046 179.973 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 32' ' ' MET . . . . . 0.625 ' O ' HG12 ' A' ' 35' ' ' VAL . 5.6 mtt -62.53 -53.29 56.89 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 0.0 110.941 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 16.1 mttt -62.74 -41.04 98.99 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.524 1.14 . . . . 0.0 109.343 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -58.32 -53.13 48.29 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.493 1.121 . . . . 0.0 111.035 179.948 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . 0.625 HG12 ' O ' ' A' ' 32' ' ' MET . 8.8 p -62.61 -29.85 47.87 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.523 0.778 . . . . 0.0 109.296 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 9.9 t80 -69.83 -45.32 68.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.499 1.125 . . . . 0.0 110.995 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 15.9 m -66.07 -34.74 78.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.127 . . . . 0.0 110.402 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -74.12 -52.62 12.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.13 . . . . 0.0 111.015 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 0.8 OUTLIER -58.02 -32.46 43.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.567 1.167 . . . . 0.0 109.319 180.0 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 4.2 m . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 110.377 179.969 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 43' ' ' GLY . . . . . 0.447 ' O ' ' N ' ' A' ' 46' ' ' PHE . . . . . . . . 0 CA--C 1.529 0.965 0 N-CA-C 111.027 -0.829 . . . . 0.0 111.027 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 44' ' ' MET . . . . . 0.412 ' C ' ' O ' ' A' ' 43' ' ' GLY . 36.7 mtt -36.57 -49.11 0.73 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.438 0.728 . . . . 0.0 111.02 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -55.89 -50.58 70.26 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.479 1.112 . . . . 0.0 109.312 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . 0.447 ' N ' ' O ' ' A' ' 43' ' ' GLY . 2.6 m-85 -60.81 -36.33 78.79 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.525 1.141 . . . . 0.0 111.013 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -58.62 -52.66 51.71 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.498 1.124 . . . . 0.0 110.993 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -59.6 -49.04 79.31 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 0.787 . . . . 0.0 109.317 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 77.2 mt-30 -56.13 -39.53 72.39 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.451 1.094 . . . . 0.0 110.282 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -67.12 -42.91 83.71 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 110.974 -179.96 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 1.3 t80 -58.24 -44.05 88.1 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.535 1.147 . . . . 0.0 111.012 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 0.3 OUTLIER -74.16 -39.53 50.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.468 1.105 . . . . 0.0 109.32 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 62.3 mt-30 -69.76 -14.79 62.95 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 0.0 110.309 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.526 1.141 . . . . 0.0 110.307 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 62' ' ' TRP . . . . . 0.903 ' O ' HG23 ' A' ' 66' ' ' VAL . 5.3 t90 . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 107.997 -1.112 . . . . 0.0 107.997 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 47.3 t -65.11 -52.24 56.56 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 110.0 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 64' ' ' LEU . . . . . 0.555 ' O ' HG23 ' A' ' 68' ' ' VAL . 3.9 mm? -65.9 -34.73 78.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 109.306 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 3.7 tt -67.01 -37.94 85.06 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 109.294 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 66' ' ' VAL . . . . . 0.903 HG23 ' O ' ' A' ' 62' ' ' TRP . 74.0 t -72.56 -34.95 49.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 0.0 109.297 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.36 -29.29 62.54 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.542 1.151 . . . . 0.0 109.254 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 68' ' ' VAL . . . . . 0.555 HG23 ' O ' ' A' ' 64' ' ' LEU . 23.3 t -77.5 -53.1 15.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 0.0 109.303 -179.981 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 69' ' ' VAL . . . . . 0.514 ' CG1' ' N ' ' A' ' 70' ' ' ALA . 0.5 OUTLIER -63.39 -50.07 80.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.14 . . . . 0.0 109.292 -179.987 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 70' ' ' ALA . . . . . 0.606 ' HB3' ' O ' ' A' ' 66' ' ' VAL . . . -68.29 -32.94 73.44 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.528 1.143 . . . . 0.0 109.288 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 71' ' ' GLY . . . . . 0.493 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -68.24 -36.26 84.56 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.547 1.154 . . . . 0.0 110.995 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 30.9 t -70.77 -52.4 20.95 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.513 0.772 . . . . 0.0 110.023 179.945 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 77.5 t -60.21 -51.05 77.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.496 1.122 . . . . 0.0 109.321 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 74' ' ' VAL . . . . . 0.467 HG23 ' O ' ' A' ' 70' ' ' ALA . 68.3 t -63.25 -30.5 49.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 0.0 109.278 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 75' ' ' SER . . . . . 0.493 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 2.1 m -66.02 -43.78 86.63 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 109.977 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 69.2 t80 -65.83 -51.47 58.63 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.524 1.14 . . . . 0.0 110.962 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -60.93 -49.03 83.11 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.471 1.107 . . . . 0.0 111.001 -179.957 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 78' ' ' VAL . . . . . 0.441 HG12 ' O ' ' A' ' 74' ' ' VAL . 2.8 p -65.65 -28.58 44.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.484 0.755 . . . . 0.0 109.322 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 79' ' ' THR . . . . . 0.499 ' O ' ' CB ' ' A' ' 83' ' ' SER . 1.4 m -70.84 -35.82 72.6 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.479 1.112 . . . . 0.0 110.403 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.29 -44.24 63.06 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.116 . . . . 0.0 110.323 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 84.5 t -67.88 -49.34 69.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.497 1.123 . . . . 0.0 109.27 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -65.34 -33.37 75.81 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.432 1.083 . . . . 0.0 110.291 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . 0.499 ' CB ' ' O ' ' A' ' 79' ' ' THR . 4.8 t -63.34 -49.25 74.67 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.516 1.135 . . . . 0.0 110.017 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 4.4 tt0 -62.12 -42.36 99.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.123 . . . . 0.0 110.286 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.48 -35.38 80.12 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.567 1.167 . . . . 0.0 109.328 179.953 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 3.6 t -70.37 -37.88 74.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.142 . . . . 0.0 108.326 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 5.8 t30 -62.85 -44.19 96.78 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 109.345 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 1.1 m120 -66.64 -40.06 88.54 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 1.106 . . . . 0.0 109.309 179.96 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 89' ' ' LEU . . . . . 0.737 HD23 HD13 ' A' ' 93' ' ' LEU . 0.2 OUTLIER -63.83 -39.95 95.45 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 109.325 179.972 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 18.5 t90 -68.18 -39.12 82.62 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.494 1.121 . . . . 0.0 108.003 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -58.67 -42.42 88.43 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 109.293 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 7.5 m-85 -71.15 -48.22 53.21 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 0.0 110.984 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 93' ' ' LEU . . . . . 0.737 HD13 HD23 ' A' ' 89' ' ' LEU . 2.9 mp . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.529 1.143 . . . . 0.0 109.289 -179.953 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 1.7 t . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 110.03 -0.359 . . . . 0.0 110.03 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -56.98 -45.23 83.1 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.566 1.167 . . . . 0.0 110.328 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . 0.537 ' O ' HG13 ' A' ' 13' ' ' VAL . 78.2 t -65.49 -33.81 66.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.139 . . . . 0.0 109.294 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . 0.403 ' O ' HG22 ' A' ' 13' ' ' VAL . 0.1 OUTLIER -65.95 -37.78 86.9 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.501 1.126 . . . . 0.0 109.304 -179.966 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -73.29 -36.17 66.24 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.494 1.121 . . . . 0.0 109.281 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -59.96 -50.57 73.24 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.479 1.112 . . . . 0.0 109.311 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . 0.537 HG13 ' O ' ' A' ' 9' ' ' VAL . 6.1 m -69.11 -35.03 66.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.107 . . . . 0.0 109.291 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -59.39 -42.49 91.83 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.471 1.107 . . . . 0.0 109.347 179.952 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -72.49 -18.2 61.69 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.551 1.157 . . . . 0.0 109.306 179.963 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.507 1.13 . . . . 0.0 109.283 -179.965 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.454 -0.269 0 N-CA-C 108.265 -1.013 . . . . 0.0 108.265 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 15.0 tm0? -71.3 -53.52 13.97 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 110.284 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 9.3 t -66.01 -27.66 68.29 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.455 1.097 . . . . 0.0 110.031 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 10.8 t60 -69.11 -49.1 60.16 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.116 . . . . 0.0 109.606 179.969 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -59.46 -50.97 71.87 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.508 1.13 . . . . 0.0 109.3 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 19.6 t80 -63.21 -35.3 79.85 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.551 1.157 . . . . 0.0 110.981 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 32' ' ' MET . . . . . 0.481 ' O ' HG12 ' A' ' 35' ' ' VAL . 0.0 OUTLIER -61.58 -43.78 98.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 0.0 111.002 179.984 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 13.7 tmtt? -67.61 -44.04 78.99 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.531 1.145 . . . . 0.0 109.298 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -56.81 -53.0 47.41 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.49 1.119 . . . . 0.0 111.048 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . 0.481 HG12 ' O ' ' A' ' 32' ' ' MET . 12.9 p -59.91 -39.77 81.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.526 0.78 . . . . 0.0 109.302 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 29.7 t80 -56.16 -48.18 76.81 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.444 1.09 . . . . 0.0 110.965 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 3.7 m -66.23 -34.74 78.7 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.49 1.118 . . . . 0.0 110.447 -180.0 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 1.2 t80 -64.43 -54.32 34.59 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.46 1.1 . . . . 0.0 111.006 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 89.8 t -60.48 -36.46 69.79 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.47 1.106 . . . . 0.0 109.281 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 97.2 m . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 110.39 -179.979 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.005 0 N-CA-C 110.982 -0.847 . . . . 0.0 110.982 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 7.5 ptt? -51.45 -45.72 62.78 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.477 0.751 . . . . 0.0 110.991 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -50.86 -51.24 53.29 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.502 1.126 . . . . 0.0 109.291 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 9.5 m-85 -61.68 -35.05 76.87 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 0.0 111.007 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -68.49 -34.47 79.3 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.461 1.101 . . . . 0.0 110.968 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -69.0 -49.53 56.95 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 0.775 . . . . 0.0 109.304 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -65.44 -30.86 71.7 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.142 . . . . 0.0 110.28 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 1.2 ttp -67.84 -47.92 67.63 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 0.0 111.023 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 1.5 m-85 -63.83 -41.11 97.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 0.0 111.03 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 32.9 mm -72.28 -32.33 42.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.506 1.129 . . . . 0.0 109.297 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 49.5 mm-40 -80.74 -16.78 52.96 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.565 1.165 . . . . 0.0 110.273 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 46.6 ttt180 . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 110.326 -179.996 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 62' ' ' TRP . . . . . . . . . . . . . 1.1 t-105 . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 107.979 -1.119 . . . . 0.0 107.979 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 63' ' ' SER . . . . . 0.414 ' O ' ' CB ' ' A' ' 67' ' ' ALA . 7.0 t -71.37 -45.67 62.28 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.487 1.117 . . . . 0.0 109.977 -179.949 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 64' ' ' LEU . . . . . 0.658 HD13 HG23 ' A' ' 68' ' ' VAL . 0.2 OUTLIER -73.9 -31.11 62.96 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.479 1.112 . . . . 0.0 109.273 -179.955 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 2.9 tt -70.64 -47.16 61.43 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.463 1.102 . . . . 0.0 109.3 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 66' ' ' VAL . . . . . 0.615 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 0.8 OUTLIER -72.25 -32.93 44.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.242 -179.976 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . 0.414 ' CB ' ' O ' ' A' ' 63' ' ' SER . . . -73.12 -29.81 63.17 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.531 1.144 . . . . 0.0 109.336 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 68' ' ' VAL . . . . . 0.658 HG23 HD13 ' A' ' 64' ' ' LEU . 5.0 t -78.21 -53.04 14.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.466 1.103 . . . . 0.0 109.304 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 55.0 t -62.3 -50.39 80.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 109.319 179.971 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 70' ' ' ALA . . . . . 0.615 ' HB3' ' O ' ' A' ' 66' ' ' VAL . . . -68.75 -33.51 74.02 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.442 1.089 . . . . 0.0 109.294 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 71' ' ' GLY . . . . . 0.504 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -66.71 -36.33 91.1 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.504 1.127 . . . . 0.0 110.976 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -71.87 -51.87 20.19 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.479 0.752 . . . . 0.0 110.006 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 40.2 t -58.49 -51.45 71.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.511 1.132 . . . . 0.0 109.27 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 74' ' ' VAL . . . . . 0.503 ' O ' HG23 ' A' ' 78' ' ' VAL . 40.2 t -64.39 -30.82 51.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.5 1.125 . . . . 0.0 109.27 -179.955 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 75' ' ' SER . . . . . 0.504 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 2.3 t -66.43 -43.78 84.7 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.538 1.148 . . . . 0.0 109.998 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 21.3 t80 -65.4 -51.24 61.73 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.491 1.12 . . . . 0.0 110.993 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -61.47 -47.34 91.22 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.554 1.159 . . . . 0.0 110.979 -179.953 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 78' ' ' VAL . . . . . 0.503 HG23 ' O ' ' A' ' 74' ' ' VAL . 77.2 t -68.12 -24.58 30.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.467 0.745 . . . . 0.0 109.324 179.957 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 79' ' ' THR . . . . . 0.501 ' O ' ' CB ' ' A' ' 83' ' ' SER . 1.3 m -74.62 -36.04 62.93 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.557 1.16 . . . . 0.0 110.391 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -73.61 -44.11 57.93 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.454 1.096 . . . . 0.0 110.291 179.963 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 53.6 t -71.31 -49.04 50.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 0.0 109.293 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 82' ' ' GLU . . . . . 0.497 ' CB ' ' O ' ' A' ' 78' ' ' VAL . 0.4 OUTLIER -61.93 -37.55 85.13 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.521 1.138 . . . . 0.0 110.306 179.988 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . 0.501 ' CB ' ' O ' ' A' ' 79' ' ' THR . 12.9 t -64.22 -49.86 70.31 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 0.0 110.007 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 10.0 tt0 -57.83 -39.96 78.9 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.512 1.133 . . . . 0.0 110.289 -179.989 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 14.1 tttt -70.92 -36.46 72.69 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.545 1.153 . . . . 0.0 109.308 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -65.94 -37.9 87.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.112 . . . . 0.0 108.27 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 4.2 m-20 -65.7 -47.63 74.73 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 109.317 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 18.9 m-20 -62.21 -38.34 88.81 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 109.326 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -65.98 -41.85 90.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.44 1.087 . . . . 0.0 109.304 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 4.2 m95 -64.37 -42.67 96.05 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.484 1.115 . . . . 0.0 108.044 179.964 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -58.17 -45.64 87.14 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.134 . . . . 0.0 109.318 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 8.1 m-85 -64.46 -46.96 80.81 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 111.001 179.949 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 4.4 tp . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 109.308 -179.998 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.994 -0.373 . . . . 0.0 109.994 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.69 -30.3 69.78 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.54 1.15 . . . . 0.0 110.299 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . 0.454 ' O ' HG23 ' A' ' 13' ' ' VAL . 77.6 t -69.9 -45.52 76.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.539 1.15 . . . . 0.0 109.293 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 6.3 t0 -65.76 -36.83 84.67 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.537 1.148 . . . . 0.0 109.301 -179.942 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 30.4 t0 -65.56 -47.58 75.34 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.109 . . . . 0.0 109.308 179.943 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -58.27 -49.03 78.54 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.472 1.108 . . . . 0.0 109.29 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . 0.454 HG23 ' O ' ' A' ' 9' ' ' VAL . 54.0 t -57.93 -38.77 68.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.123 . . . . 0.0 109.279 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.48 -42.16 96.05 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.117 . . . . 0.0 109.32 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -67.17 -17.25 64.76 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 0.0 109.305 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.547 1.155 . . . . 0.0 109.33 179.976 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 7.8 t . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 108.309 -0.997 . . . . 0.0 108.309 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -71.14 -53.2 15.36 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.538 1.149 . . . . 0.0 110.326 179.963 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 55.8 p -61.32 -38.03 85.39 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.129 . . . . 0.0 109.989 -180.0 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -62.22 -49.28 76.4 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.544 1.153 . . . . 0.0 109.609 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -54.66 -51.68 64.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 109.262 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 1.7 t80 -61.82 -34.89 76.75 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.105 . . . . 0.0 110.992 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 32' ' ' MET . . . . . 0.48 ' O ' HG12 ' A' ' 35' ' ' VAL . 2.7 tpp -60.39 -45.68 92.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 0.0 110.979 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 2.3 mtmt -66.06 -47.5 74.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 109.275 -179.957 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -54.5 -53.09 40.67 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.506 1.129 . . . . 0.0 111.022 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . 0.605 ' O ' HG12 ' A' ' 39' ' ' VAL . 7.8 p -62.46 -32.89 56.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.472 0.748 . . . . 0.0 109.306 179.965 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -58.8 -48.21 82.07 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.488 1.118 . . . . 0.0 111.002 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 8.1 m -69.54 -36.59 76.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.127 . . . . 0.0 110.395 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 2.1 m-85 -61.23 -56.1 24.47 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.534 1.146 . . . . 0.0 110.964 -179.97 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 0.605 HG12 ' O ' ' A' ' 35' ' ' VAL . 11.0 p -63.48 -35.35 72.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 109.3 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 96.2 m . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 110.372 -179.996 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.988 0 N-CA-C 111.023 -0.831 . . . . 0.0 111.023 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -55.18 -46.36 75.8 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 0.757 . . . . 0.0 110.96 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -50.92 -51.31 53.34 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.529 1.143 . . . . 0.0 109.326 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 10.1 m-85 -60.63 -36.45 78.65 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.541 1.15 . . . . 0.0 111.043 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -68.74 -33.94 76.86 Favored Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.518 1.136 . . . . 0.0 111.041 179.953 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -67.77 -49.65 61.3 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.453 0.737 . . . . 0.0 109.274 -179.954 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 1.1 tp-100 -65.93 -33.96 77.02 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.507 1.129 . . . . 0.0 110.311 -179.974 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 1.6 mtp -66.63 -48.17 70.28 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.134 . . . . 0.0 111.024 179.971 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 13.5 t80 -64.43 -36.37 83.94 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.547 1.154 . . . . 0.0 111.037 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 70.9 mt -65.13 -46.44 91.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.515 1.134 . . . . 0.0 109.307 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 18.2 pt20 -77.48 -14.04 59.78 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.5 1.125 . . . . 0.0 110.249 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 1.7 ttm180 . . . . . 0 C--N 1.324 -0.522 0 O-C-N 124.536 1.147 . . . . 0.0 110.311 179.983 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 62' ' ' TRP . . . . . 0.787 ' O ' HG23 ' A' ' 66' ' ' VAL . 5.3 t-105 . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 107.973 -1.121 . . . . 0.0 107.973 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 29.6 t -66.93 -50.58 61.92 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 110.029 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 20.7 tp -63.04 -44.24 96.44 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.263 -179.96 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 11.1 tp -60.2 -35.1 74.64 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.534 1.146 . . . . 0.0 109.295 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 66' ' ' VAL . . . . . 0.787 HG23 ' O ' ' A' ' 62' ' ' TRP . 34.2 t -72.2 -34.47 49.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 0.0 109.307 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.29 -29.85 63.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 109.257 -179.962 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 24.8 t -76.86 -53.11 15.57 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.533 1.146 . . . . 0.0 109.292 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 70.0 t -63.0 -50.24 80.36 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.493 1.121 . . . . 0.0 109.308 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 70' ' ' ALA . . . . . 0.642 ' O ' HG12 ' A' ' 74' ' ' VAL . . . -66.97 -33.02 74.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 109.334 179.969 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 71' ' ' GLY . . . . . 0.538 ' HA2' HG12 ' A' ' 74' ' ' VAL . . . -68.93 -34.82 77.75 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.442 1.089 . . . . 0.0 111.047 179.92 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -71.02 -53.06 16.08 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.536 0.786 . . . . 0.0 110.02 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 61.8 t -61.31 -50.42 80.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.104 . . . . 0.0 109.333 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 74' ' ' VAL . . . . . 0.642 HG12 ' O ' ' A' ' 70' ' ' ALA . 4.9 p -62.63 -30.56 49.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 109.325 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 75' ' ' SER . . . . . 0.488 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 1.8 m -65.33 -43.9 89.49 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 110.051 179.936 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 3.3 m-85 -66.18 -51.34 58.64 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.484 1.115 . . . . 0.0 110.994 -179.983 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -60.31 -49.09 82.42 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.487 1.117 . . . . 0.0 111.016 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 78' ' ' VAL . . . . . 0.422 HG12 ' O ' ' A' ' 74' ' ' VAL . 2.9 p -65.79 -30.34 49.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.505 0.768 . . . . 0.0 109.284 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 79' ' ' THR . . . . . 0.475 ' CB ' ' O ' ' A' ' 75' ' ' SER . 1.4 m -68.53 -36.24 78.57 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.511 1.132 . . . . 0.0 110.443 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 23.8 mtt180 -72.38 -44.24 62.8 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.554 1.159 . . . . 0.0 110.271 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 53.5 t -67.57 -39.75 82.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 0.0 109.287 -179.95 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 82' ' ' GLU . . . . . 0.501 ' O ' ' CB ' ' A' ' 86' ' ' CYS . 5.5 tt0 -73.11 -27.9 61.96 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.145 . . . . 0.0 110.307 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -68.85 -51.05 44.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.536 1.148 . . . . 0.0 109.977 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -65.34 -48.92 71.33 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.493 1.121 . . . . 0.0 110.309 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -62.05 -35.8 79.69 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.456 1.097 . . . . 0.0 109.298 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 86' ' ' CYS . . . . . 0.501 ' CB ' ' O ' ' A' ' 82' ' ' GLU . 9.9 t -64.89 -40.86 95.76 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 108.334 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 4.9 m120 -60.27 -49.92 75.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.54 1.15 . . . . 0.0 109.304 -179.97 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 1.9 m-20 -60.63 -44.78 95.97 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.475 1.109 . . . . 0.0 109.242 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 6.3 tp -57.38 -40.04 77.35 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.495 1.122 . . . . 0.0 109.327 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 90' ' ' TRP . . . . . 0.436 ' CE3' ' O ' ' A' ' 90' ' ' TRP . 1.5 t-105 -61.11 -48.18 82.87 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.528 1.142 . . . . 0.0 108.039 179.959 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -53.5 -43.01 67.91 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.477 1.111 . . . . 0.0 109.27 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 2.4 m-85 -65.01 -49.3 70.75 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 0.0 111.014 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 93' ' ' LEU . . . . . 0.407 HD22 ' HA ' ' A' ' 93' ' ' LEU . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 0.0 109.296 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 31.5 p . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 110.037 -0.357 . . . . 0.0 110.037 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 5.5 ttt180 -63.58 -35.96 82.24 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.529 1.143 . . . . 0.0 110.289 179.963 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . 0.762 ' O ' HG23 ' A' ' 13' ' ' VAL . 3.3 t -71.11 -39.26 73.92 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.528 1.143 . . . . 0.0 109.312 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 2.0 t70 -68.16 -32.06 72.06 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.511 1.132 . . . . 0.0 109.315 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 10.0 t0 -68.32 -55.91 10.42 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.438 1.086 . . . . 0.0 109.262 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -56.48 -47.93 78.21 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 109.307 179.962 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . 0.762 HG23 ' O ' ' A' ' 9' ' ' VAL . 76.5 t -57.57 -39.0 67.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.468 1.105 . . . . 0.0 109.307 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -63.91 -39.33 93.93 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.55 1.156 . . . . 0.0 109.326 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -67.68 -29.03 68.21 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.128 . . . . 0.0 109.329 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 30.6 mttm . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.099 . . . . 0.0 109.316 -179.999 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 43.5 t . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 108.277 -1.009 . . . . 0.0 108.277 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -69.64 -55.31 10.39 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 110.314 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 28' ' ' SER . . . . . 0.518 ' HB3' HD21 ' A' ' 89' ' ' LEU . 37.5 t -58.38 -36.1 72.99 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.469 1.105 . . . . 0.0 110.0 179.965 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -67.37 -43.78 80.56 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.565 -179.956 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -56.5 -48.44 77.18 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.457 1.098 . . . . 0.0 109.245 -179.947 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 9.4 t80 -59.09 -49.53 77.52 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.51 1.131 . . . . 0.0 110.963 -179.969 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 32' ' ' MET . . . . . 0.495 ' O ' HG12 ' A' ' 35' ' ' VAL . 7.8 tmm? -58.53 -40.94 84.32 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.553 1.158 . . . . 0.0 111.034 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 29.1 mttt -65.72 -41.38 92.34 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.478 1.112 . . . . 0.0 109.299 179.97 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -56.72 -53.16 45.97 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.482 1.114 . . . . 0.0 110.95 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . 0.495 HG12 ' O ' ' A' ' 32' ' ' MET . 12.2 p -61.34 -37.4 77.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.511 0.771 . . . . 0.0 109.333 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 36' ' ' PHE . . . . . 0.556 ' CE1' HG13 ' A' ' 74' ' ' VAL . 0.3 OUTLIER -59.71 -48.01 83.36 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.491 1.119 . . . . 0.0 110.994 -179.997 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 18.5 m -64.82 -36.64 84.97 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.478 1.111 . . . . 0.0 110.406 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 2.0 t80 -64.53 -37.17 86.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.493 1.121 . . . . 0.0 110.985 -179.974 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 0.414 HG23 ' O ' ' A' ' 35' ' ' VAL . 58.1 t -74.08 -35.69 42.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.548 1.155 . . . . 0.0 109.273 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 40' ' ' THR . . . . . 0.406 HG22 ' O ' ' A' ' 40' ' ' THR . 78.8 m . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.147 . . . . 0.0 110.432 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 43' ' ' GLY . . . . . 0.438 ' O ' ' N ' ' A' ' 46' ' ' PHE . . . . . . . . 0 CA--C 1.53 1.027 0 N-CA-C 111.023 -0.831 . . . . 0.0 111.023 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 44' ' ' MET . . . . . 0.405 ' C ' ' O ' ' A' ' 43' ' ' GLY . 0.0 OUTLIER -37.13 -49.09 0.87 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 0.756 . . . . 0.0 111.009 179.951 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -56.12 -49.8 72.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 109.339 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . 0.438 ' N ' ' O ' ' A' ' 43' ' ' GLY . 78.2 m-85 -62.82 -30.4 71.46 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.447 1.092 . . . . 0.0 110.935 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -64.1 -54.07 32.71 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.503 1.127 . . . . 0.0 110.974 -179.957 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -59.71 -48.38 81.92 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.508 0.77 . . . . 0.0 109.265 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 1.6 tt0 -55.85 -48.28 75.79 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.452 1.095 . . . . 0.0 110.284 -179.957 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 50' ' ' MET . . . . . 0.4 ' SD ' ' O ' ' A' ' 46' ' ' PHE . 0.0 OUTLIER -61.48 -43.84 98.14 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.537 1.148 . . . . 0.0 110.997 -179.983 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -56.16 -42.44 77.04 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 0.0 111.0 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 42.7 mt -69.53 -36.72 72.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.505 1.128 . . . . 0.0 109.252 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -73.0 -18.68 61.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.131 . . . . 0.0 110.299 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.119 . . . . 0.0 110.34 179.971 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 62' ' ' TRP . . . . . . . . . . . . . 49.9 p-90 . . . . . 0 N--CA 1.452 -0.35 0 N-CA-C 107.999 -1.112 . . . . 0.0 107.999 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 63' ' ' SER . . . . . 0.429 ' O ' ' CB ' ' A' ' 67' ' ' ALA . 16.7 t -71.98 -45.09 62.26 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 110.042 179.944 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 64' ' ' LEU . . . . . 0.543 HD13 HG23 ' A' ' 68' ' ' VAL . 0.2 OUTLIER -74.16 -32.66 63.2 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 0.0 109.257 -179.965 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 1.7 tp -70.34 -46.21 64.61 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.538 1.149 . . . . 0.0 109.312 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 66' ' ' VAL . . . . . 0.605 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 2.2 p -72.28 -33.06 44.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 0.0 109.318 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . 0.429 ' CB ' ' O ' ' A' ' 63' ' ' SER . . . -73.32 -29.82 62.94 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.499 1.124 . . . . 0.0 109.284 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 68' ' ' VAL . . . . . 0.543 HG23 HD13 ' A' ' 64' ' ' LEU . 3.0 t -78.14 -52.63 15.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.527 1.142 . . . . 0.0 109.253 -179.947 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 77.6 t -62.97 -50.23 80.43 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.543 1.152 . . . . 0.0 109.284 -179.968 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 70' ' ' ALA . . . . . 0.605 ' HB3' ' O ' ' A' ' 66' ' ' VAL . . . -69.3 -31.71 70.38 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.514 1.134 . . . . 0.0 109.308 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . -65.61 -45.35 89.92 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.495 1.122 . . . . 0.0 110.949 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -69.33 -47.63 63.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.447 0.734 . . . . 0.0 110.007 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 25.1 t -57.77 -48.55 83.35 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.492 1.12 . . . . 0.0 109.303 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 74' ' ' VAL . . . . . 0.592 ' O ' HG12 ' A' ' 78' ' ' VAL . 19.0 t -67.72 -30.69 49.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.529 1.143 . . . . 0.0 109.268 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 75' ' ' SER . . . . . 0.498 ' O ' ' CB ' ' A' ' 79' ' ' THR . 2.8 t -64.9 -49.07 71.89 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 1.124 . . . . 0.0 110.024 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 0.9 OUTLIER -67.05 -51.07 59.22 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.111 . . . . 0.0 110.975 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -57.65 -49.15 76.3 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.495 1.122 . . . . 0.0 110.977 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 78' ' ' VAL . . . . . 0.592 HG12 ' O ' ' A' ' 74' ' ' VAL . 2.5 p -69.92 -24.36 26.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.558 0.799 . . . . 0.0 109.305 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 79' ' ' THR . . . . . 0.51 ' O ' ' CB ' ' A' ' 83' ' ' SER . 1.1 m -70.78 -36.6 73.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.467 1.105 . . . . 0.0 110.418 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 4.2 ttt180 -76.84 -44.18 33.35 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 110.286 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 92.8 t -66.9 -43.03 89.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.13 . . . . 0.0 109.287 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 82' ' ' GLU . . . . . 0.502 ' O ' ' CB ' ' A' ' 86' ' ' CYS . 0.0 OUTLIER -74.23 -28.42 61.23 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.53 1.144 . . . . 0.0 110.251 -179.97 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . 0.51 ' CB ' ' O ' ' A' ' 79' ' ' THR . 2.7 t -66.01 -48.49 70.97 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 110.013 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -70.17 -49.92 45.57 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.454 1.096 . . . . 0.0 110.314 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 85' ' ' LYS . . . . . 0.561 ' O ' HD13 ' A' ' 89' ' ' LEU . 8.0 mttp -59.77 -32.5 70.65 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 109.352 179.938 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 86' ' ' CYS . . . . . 0.502 ' CB ' ' O ' ' A' ' 82' ' ' GLU . 15.7 t -70.98 -41.66 70.7 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.135 . . . . 0.0 108.3 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 21.0 t-20 -56.89 -49.07 76.65 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.476 1.11 . . . . 0.0 109.354 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 8.5 m-20 -68.52 -41.07 80.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 0.0 109.275 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 89' ' ' LEU . . . . . 0.561 HD13 ' O ' ' A' ' 85' ' ' LYS . 2.1 mp -56.03 -40.12 72.96 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.577 1.173 . . . . 0.0 109.318 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -69.86 -43.12 72.54 Favored 'General case' 0 C--N 1.325 -0.473 0 N-CA-C 108.007 -1.108 . . . . 0.0 108.007 179.953 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -54.63 -42.56 71.37 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 1.124 . . . . 0.0 109.329 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 7.1 m-85 -74.3 -42.52 59.39 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 111.011 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.48 1.113 . . . . 0.0 109.295 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.282 0 CA-C-O 120.488 0.185 . . . . 0.0 111.043 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 34.3 m -99.23 125.38 52.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.476 1.11 . . . . 0.0 109.298 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 5.9 m-80 -111.41 -59.19 2.01 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 109.277 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -160.41 109.07 1.67 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.099 . . . . 0.0 109.303 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . 0.41 ' O ' HG23 ' A' ' 9' ' ' VAL . . . -174.14 -96.78 0.1 Allowed Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.504 1.127 . . . . 0.0 110.987 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.759 HD22 ' C ' ' A' ' 6' ' ' LEU . 0.0 OUTLIER -67.81 -16.68 64.22 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 0.784 . . . . 0.0 109.337 179.966 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . 0.411 ' N ' HD22 ' A' ' 6' ' ' LEU . 4.1 m -65.13 -50.86 64.39 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.438 1.087 . . . . 0.0 109.978 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 4.8 mtp180 -69.82 -31.15 68.89 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 110.297 179.953 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.824 ' O ' HG23 ' A' ' 13' ' ' VAL . 78.1 t -67.55 -45.92 84.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.531 1.144 . . . . 0.0 109.287 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -65.55 -39.59 91.88 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.516 1.135 . . . . 0.0 109.308 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -64.16 -45.76 87.03 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.444 1.09 . . . . 0.0 109.285 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -58.47 -42.37 87.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.462 1.101 . . . . 0.0 109.304 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.824 HG23 ' O ' ' A' ' 9' ' ' VAL . 90.1 t -63.0 -42.68 97.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 109.274 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -58.87 -40.99 86.01 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.512 1.133 . . . . 0.0 109.298 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -65.59 -21.94 66.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.141 . . . . 0.0 109.289 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -88.13 -33.94 18.05 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.441 1.088 . . . . 0.0 109.302 -179.966 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 3.3 m-70 -115.28 90.18 23.64 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.463 1.102 . . . . 0.0 109.583 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 108.64 2.76 Favored 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.492 1.785 . . . . 0.0 111.017 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -163.74 -64.84 0.02 OUTLIER Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.502 1.126 . . . . 0.0 111.044 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -84.93 -54.92 4.35 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.517 0.775 . . . . 0.0 109.335 179.94 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -56.62 -39.41 85.56 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.491 1.119 . . . . 0.0 111.008 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -63.78 -46.51 84.91 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.538 0.787 . . . . 0.0 110.291 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 4.1 t80 -63.19 -40.64 98.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.129 . . . . 0.0 110.987 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -61.19 -51.93 66.93 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.53 1.144 . . . . 0.0 109.292 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -62.44 -37.64 86.69 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 109.293 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -65.35 -28.96 69.66 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.531 1.145 . . . . 0.0 108.3 -179.967 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 4.5 tp60 -71.95 -55.11 8.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.441 1.088 . . . . 0.0 110.272 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 91.7 p -64.63 -26.14 68.26 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 110.028 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 1.8 t-80 -71.36 -48.86 47.54 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.482 1.114 . . . . 0.0 109.612 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -58.8 -52.03 67.46 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.462 1.101 . . . . 0.0 109.27 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' PHE . . . . . 0.594 ' O ' HG23 ' A' ' 35' ' ' VAL . 17.7 t80 -57.64 -45.72 85.1 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.484 1.115 . . . . 0.0 110.958 -179.961 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' MET . . . . . . . . . . . . . 25.9 ttt -64.82 -31.07 72.13 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.521 1.138 . . . . 0.0 110.98 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 2.6 tttp -66.77 -48.95 67.48 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 0.0 109.306 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -62.04 -41.07 99.66 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.505 1.128 . . . . 0.0 110.995 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . 0.594 HG23 ' O ' ' A' ' 31' ' ' PHE . 86.5 t -64.61 -37.43 80.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.488 0.757 . . . . 0.0 109.289 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' PHE . . . . . 0.403 ' HA ' HG12 ' A' ' 39' ' ' VAL . 16.3 t80 -66.47 -40.39 89.33 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.121 . . . . 0.0 111.037 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' THR . . . . . 0.424 ' HA ' HG22 ' A' ' 40' ' ' THR . 3.5 p -68.73 -35.63 77.37 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 110.38 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 44.9 t80 -71.49 -53.95 12.21 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.534 1.146 . . . . 0.0 110.981 -179.954 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.44 HG12 ' O ' ' A' ' 35' ' ' VAL . 13.6 p -55.81 -42.1 68.99 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.484 1.115 . . . . 0.0 109.315 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 40' ' ' THR . . . . . 0.424 HG22 ' HA ' ' A' ' 37' ' ' THR . 1.6 t -82.45 6.99 15.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 110.403 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -78.17 2.95 63.68 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.495 1.122 . . . . 0.0 110.962 -179.969 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 2.2 t -129.57 44.51 2.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 0.762 . . . . 0.0 110.383 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -72.17 -22.14 78.96 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.543 1.152 . . . . 0.0 110.985 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -40.95 -49.1 3.25 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 0.766 . . . . 0.0 110.995 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -52.16 -51.08 60.19 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.532 1.145 . . . . 0.0 109.284 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 1.9 m-85 -62.7 -28.74 70.15 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.458 1.099 . . . . 0.0 111.029 180.0 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -66.26 -46.8 76.5 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.495 1.122 . . . . 0.0 111.005 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 13.0 tp -65.51 -49.11 70.2 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.521 0.777 . . . . 0.0 109.296 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 49' ' ' GLN . . . . . 0.468 ' O ' HG22 ' A' ' 52' ' ' ILE . 0.0 OUTLIER -58.49 -36.7 74.18 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.466 1.104 . . . . 0.0 110.341 179.998 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 2.5 ttt -67.01 -47.03 72.7 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.526 1.141 . . . . 0.0 111.021 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 53.6 t80 -58.03 -43.2 86.65 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.514 1.133 . . . . 0.0 110.987 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 52' ' ' ILE . . . . . 0.487 HD13 ' O ' ' A' ' 52' ' ' ILE . 0.1 OUTLIER -74.02 -31.1 29.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.136 . . . . 0.0 109.346 179.969 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 53' ' ' GLN . . . . . 0.436 ' HB3' ' CG ' ' A' ' 61' ' ' GLN . 24.0 mm-40 -73.92 -21.15 60.16 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.138 . . . . 0.0 110.281 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 3.0 ttt85 -74.02 -2.43 24.19 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.466 1.104 . . . . 0.0 110.281 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -82.97 5.22 22.78 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.516 1.135 . . . . 0.0 109.331 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 56' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -97.55 145.41 29.65 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 0.0 110.952 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 0.4 8.96 Favored 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.528 1.804 . . . . 0.0 111.01 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 58' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -90.58 158.36 42.95 Favored Pre-proline 0 C--N 1.326 -0.451 0 O-C-N 124.491 1.12 . . . . 0.0 110.982 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 59' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 -57.43 0.06 OUTLIER 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.472 1.775 . . . . 0.0 111.002 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . 0.549 HD23 HD23 ' A' ' 64' ' ' LEU . 2.5 mt -81.92 140.87 33.81 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.5 1.125 . . . . 0.0 109.333 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 61' ' ' GLN . . . . . 0.436 ' CG ' ' HB3' ' A' ' 53' ' ' GLN . 22.6 mp0 -88.69 145.02 25.9 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.505 1.128 . . . . 0.0 110.278 -179.956 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 62' ' ' TRP . . . . . 0.411 ' HB3' ' NE2' ' A' ' 53' ' ' GLN . 22.0 t90 -52.97 -33.95 53.57 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 0.0 108.012 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -71.94 -38.47 69.81 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 110.019 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 64' ' ' LEU . . . . . 0.811 ' O ' HG23 ' A' ' 68' ' ' VAL . 16.5 tp -73.85 -35.39 64.79 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 109.309 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -69.2 -43.72 73.57 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 0.0 109.271 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 66' ' ' VAL . . . . . 0.599 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 0.8 OUTLIER -72.17 -33.34 46.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.531 1.144 . . . . 0.0 109.296 -179.982 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.31 -29.66 62.85 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.105 . . . . 0.0 109.289 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 68' ' ' VAL . . . . . 0.811 HG23 ' O ' ' A' ' 64' ' ' LEU . 36.6 t -77.62 -52.65 15.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.515 1.134 . . . . 0.0 109.308 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 19.9 t -63.27 -50.34 79.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 109.273 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . 0.638 ' O ' HG23 ' A' ' 74' ' ' VAL . . . -68.06 -32.88 73.54 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.148 . . . . 0.0 109.317 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 71' ' ' GLY . . . . . 0.483 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -68.7 -35.13 79.71 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.482 1.114 . . . . 0.0 111.012 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -71.55 -53.12 14.85 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.465 0.744 . . . . 0.0 109.973 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 93.8 t -60.81 -51.92 67.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.457 1.098 . . . . 0.0 109.275 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 74' ' ' VAL . . . . . 0.638 HG23 ' O ' ' A' ' 70' ' ' ALA . 85.6 t -60.42 -34.31 57.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.482 1.114 . . . . 0.0 109.269 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 75' ' ' SER . . . . . 0.483 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 2.3 m -62.5 -42.55 99.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 110.037 179.952 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 4.6 m-85 -64.96 -51.21 63.05 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 0.0 111.0 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 77' ' ' GLY . . . . . 0.476 ' O ' HG12 ' A' ' 81' ' ' VAL . . . -58.91 -49.32 79.41 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.454 1.096 . . . . 0.0 110.981 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 78' ' ' VAL . . . . . 0.494 ' O ' ' CG ' ' A' ' 82' ' ' GLU . 0.3 OUTLIER -62.83 -31.1 51.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.521 0.777 . . . . 0.0 109.313 -179.99 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 79' ' ' THR . . . . . 0.42 ' O ' ' CB ' ' A' ' 83' ' ' SER . 1.0 OUTLIER -72.91 -30.41 63.89 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.471 1.107 . . . . 0.0 110.381 -179.993 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 1.1 mmt85 -72.72 -44.31 61.87 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.122 . . . . 0.0 110.247 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . 0.476 HG12 ' O ' ' A' ' 77' ' ' GLY . 4.4 p -75.51 -35.35 31.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.464 1.103 . . . . 0.0 109.294 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . 0.507 ' O ' ' CB ' ' A' ' 86' ' ' CYS . 5.9 mm-40 -73.62 -30.97 63.29 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.534 1.146 . . . . 0.0 110.283 -179.958 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . 0.42 ' CB ' ' O ' ' A' ' 79' ' ' THR . 8.9 m -75.83 -42.21 50.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.131 . . . . 0.0 110.026 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 11.2 tt0 -66.08 -42.47 89.32 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.475 1.109 . . . . 0.0 110.285 -179.958 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -74.03 -46.05 45.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.445 1.091 . . . . 0.0 109.249 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 86' ' ' CYS . . . . . 0.507 ' CB ' ' O ' ' A' ' 82' ' ' GLU . 44.1 t -59.98 -31.91 70.34 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.492 1.12 . . . . 0.0 108.313 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 36.3 t30 -70.82 -50.09 39.28 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.116 . . . . 0.0 109.305 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 88' ' ' ASN . . . . . 0.435 ' O ' ' CD2' ' A' ' 92' ' ' PHE . 57.0 m-20 -60.53 -33.92 73.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.287 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -73.63 -34.12 64.84 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.527 1.142 . . . . 0.0 109.311 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 3.0 t-105 -64.8 -41.23 95.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 107.996 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -68.4 -44.37 75.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.461 1.1 . . . . 0.0 109.281 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 92' ' ' PHE . . . . . 0.435 ' CD2' ' O ' ' A' ' 88' ' ' ASN . 6.4 m-85 -59.51 -44.89 93.01 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.12 . . . . 0.0 110.982 -179.97 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -68.88 -32.88 72.85 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.508 1.13 . . . . 0.0 109.257 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -70.75 -18.56 62.78 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.477 1.11 . . . . 0.0 110.328 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -97.93 -19.73 17.89 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.506 1.129 . . . . 0.0 110.361 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 91.88 21.52 33.31 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.499 1.124 . . . . 0.0 110.974 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -49.69 176.05 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.473 0.749 . . . . 0.0 110.309 179.957 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 98' ' ' LEU . . . . . 0.412 ' HA ' ' HD3' ' A' ' 99' ' ' PRO . 1.2 mp -59.4 149.37 69.71 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.528 1.143 . . . . 0.0 109.327 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 99' ' ' PRO . . . . . 0.412 ' HD3' ' HA ' ' A' ' 98' ' ' LEU . 18.1 Cg_endo -75.04 -170.78 0.83 Allowed 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.496 1.787 . . . . 0.0 111.0 -179.949 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -165.4 65.76 0.12 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.526 1.141 . . . . 0.0 109.282 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -47.63 166.02 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.565 1.165 . . . . 0.0 109.312 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -168.08 152.58 6.39 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.449 1.093 . . . . 0.0 110.325 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -94.8 157.58 15.87 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.461 1.101 . . . . 0.0 110.023 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 104' ' ' THR . . . . . 0.476 ' O ' ' CB ' ' A' ' 105' ' ' ASP . 3.0 m -154.13 -59.68 0.12 Allowed 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.547 1.154 . . . . 0.0 110.412 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 105' ' ' ASP . . . . . 0.476 ' CB ' ' O ' ' A' ' 104' ' ' THR . 8.0 t70 79.99 -65.42 0.18 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.547 1.155 . . . . 0.0 109.281 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 106' ' ' GLN . . . . . . . . . . . . . 1.1 tt0 69.76 150.06 0.08 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 0.0 110.278 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -160.17 142.4 13.08 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 110.333 179.915 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 6.5 t . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.12 . . . . 0.0 110.019 179.989 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.297 0 CA-C-O 120.54 0.21 . . . . 0.0 111.012 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 71.4 t -133.59 136.37 54.48 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.472 1.108 . . . . 0.0 109.278 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER 62.76 130.04 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.536 1.147 . . . . 0.0 109.281 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 1.3 mt -110.63 -67.93 0.96 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.528 1.142 . . . . 0.0 109.267 -179.961 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -152.99 54.46 0.45 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.504 1.127 . . . . 0.0 111.003 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.674 ' O ' HG12 ' A' ' 9' ' ' VAL . 10.9 mp -88.74 7.08 35.62 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.516 0.774 . . . . 0.0 109.342 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 6.8 t -67.51 -35.78 79.78 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.113 . . . . 0.0 110.009 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 15.7 ptt180 -64.46 -41.03 96.76 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.571 1.169 . . . . 0.0 110.306 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.674 HG12 ' O ' ' A' ' 6' ' ' LEU . 9.3 p -74.72 -29.65 23.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 109.282 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . 0.422 ' O ' ' HB2' ' A' ' 14' ' ' ALA . 0.3 OUTLIER -71.02 -33.65 70.54 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.54 1.15 . . . . 0.0 109.297 -179.969 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 20.5 t0 -79.97 -36.21 36.41 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.483 1.114 . . . . 0.0 109.304 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -66.52 -43.91 83.92 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.49 1.119 . . . . 0.0 109.298 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.401 HG12 ' O ' ' A' ' 9' ' ' VAL . 10.0 p -73.1 -40.54 58.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.133 . . . . 0.0 109.31 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.422 ' HB2' ' O ' ' A' ' 10' ' ' ASP . . . -61.72 -35.56 78.41 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.136 . . . . 0.0 109.26 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -74.89 -20.82 59.56 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 109.318 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 27.4 tttp -81.84 -19.16 41.63 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.538 1.148 . . . . 0.0 109.285 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . 0.418 ' HA ' ' HD3' ' A' ' 18' ' ' PRO . 28.8 m-70 -106.02 139.41 20.23 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.502 1.126 . . . . 0.0 109.582 -179.939 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' PRO . . . . . 0.418 ' HD3' ' HA ' ' A' ' 17' ' ' HIS . 18.2 Cg_endo -74.98 -50.25 0.14 Allowed 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.47 1.774 . . . . 0.0 111.025 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 163.71 -78.8 0.14 Allowed Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.451 1.094 . . . . 0.0 110.992 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.776 HD22 ' C ' ' A' ' 20' ' ' LEU . 0.0 OUTLIER -60.94 -16.01 37.65 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 0.764 . . . . 0.0 109.294 179.994 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' GLY . . . . . 0.531 ' N ' HD22 ' A' ' 20' ' ' LEU . . . -68.69 -46.82 59.67 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.482 1.114 . . . . 0.0 111.018 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -62.39 -38.07 88.2 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 0.755 . . . . 0.0 110.255 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 1.5 t80 -71.27 -47.94 53.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.479 1.112 . . . . 0.0 110.977 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -58.01 -43.76 86.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.111 . . . . 0.0 109.334 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -65.46 -40.75 93.58 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.494 1.121 . . . . 0.0 109.291 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 39.0 t -63.04 -28.85 70.37 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.491 1.119 . . . . 0.0 108.271 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 3.0 tp-100 -74.11 -44.35 54.17 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.511 1.132 . . . . 0.0 110.308 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' SER . . . . . 0.403 ' O ' ' CB ' ' A' ' 32' ' ' MET . 60.4 p -69.18 -27.94 65.97 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.466 1.104 . . . . 0.0 110.001 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 0.9 OUTLIER -73.86 -48.39 31.45 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.119 . . . . 0.0 109.596 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -57.8 -51.38 69.83 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.485 1.116 . . . . 0.0 109.32 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 2.0 t80 -63.53 -45.2 91.69 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.505 1.128 . . . . 0.0 110.998 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 32' ' ' MET . . . . . 0.503 ' O ' ' CD1' ' A' ' 36' ' ' PHE . 19.0 ttm -60.12 -34.37 73.41 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.49 1.119 . . . . 0.0 111.025 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . 0.821 ' O ' HG23 ' A' ' 37' ' ' THR . 3.7 mttp -70.18 -46.77 63.92 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 0.0 109.289 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -59.89 -52.98 49.63 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.518 1.136 . . . . 0.0 110.998 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 0.7 OUTLIER -60.98 -36.52 72.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.522 0.778 . . . . 0.0 109.3 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 36' ' ' PHE . . . . . 0.503 ' CD1' ' O ' ' A' ' 32' ' ' MET . 1.4 m-85 -59.13 -47.97 83.31 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.525 1.14 . . . . 0.0 110.975 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 37' ' ' THR . . . . . 0.821 HG23 ' O ' ' A' ' 33' ' ' LYS . 67.1 p -66.65 -35.96 81.41 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 110.398 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 1.9 t80 -66.82 -41.37 87.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.501 1.126 . . . . 0.0 111.023 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 22.8 t -73.59 -30.02 28.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 109.311 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -65.15 -10.75 33.51 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 0.0 110.397 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -83.33 9.73 60.56 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.472 1.108 . . . . 0.0 111.011 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 6.2 t -95.04 20.02 9.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.515 0.774 . . . . 0.0 110.408 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -52.87 -29.92 35.42 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.481 1.113 . . . . 0.0 111.018 179.962 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 6.1 mtt -52.05 -44.7 64.39 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.484 0.756 . . . . 0.0 110.988 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -53.76 -49.61 67.84 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.433 1.083 . . . . 0.0 109.283 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 14.9 m-85 -60.09 -39.5 86.35 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.493 1.121 . . . . 0.0 110.979 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -57.45 -50.39 65.38 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.559 1.162 . . . . 0.0 111.003 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -59.88 -48.99 79.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.474 0.75 . . . . 0.0 109.337 179.957 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 49' ' ' GLN . . . . . 0.55 ' HB3' HD13 ' A' ' 64' ' ' LEU . 0.2 OUTLIER -58.18 -33.69 69.52 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.495 1.122 . . . . 0.0 110.33 179.955 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -69.68 -40.31 76.45 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.5 1.125 . . . . 0.0 111.035 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 4.0 t80 -63.97 -47.03 81.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.13 . . . . 0.0 111.024 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 1.8 tp -71.12 -39.71 74.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 109.305 179.972 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 1.6 tt0 -62.52 -32.21 73.11 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.142 . . . . 0.0 110.301 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 5.1 mtt180 -64.3 -11.54 33.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.129 . . . . 0.0 110.295 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 5.3 ttmm -92.01 -11.98 34.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.545 1.153 . . . . 0.0 109.299 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 56' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -99.91 145.31 29.95 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.121 . . . . 0.0 110.991 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 -1.26 10.97 Favored 'Trans proline' 0 C--N 1.359 1.112 0 O-C-N 124.523 1.801 . . . . 0.0 111.03 179.961 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 58' ' ' TYR . . . . . . . . . . . . . 6.2 m-85 -95.01 156.39 37.97 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.115 . . . . 0.0 111.007 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 59' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 -40.55 0.86 Allowed 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.52 1.8 . . . . 0.0 110.996 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 5.4 mp -109.79 143.45 39.62 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.499 1.124 . . . . 0.0 109.3 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 61' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -88.13 161.43 17.29 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.464 1.103 . . . . 0.0 110.33 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 62' ' ' TRP . . . . . 0.548 ' O ' HG23 ' A' ' 66' ' ' VAL . 0.0 OUTLIER -67.67 -35.0 78.05 Favored 'General case' 0 C--N 1.325 -0.499 0 N-CA-C 107.945 -1.132 . . . . 0.0 107.945 -179.969 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -69.81 -47.56 62.34 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.454 1.096 . . . . 0.0 110.035 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 64' ' ' LEU . . . . . 0.618 ' O ' HG23 ' A' ' 68' ' ' VAL . 0.2 OUTLIER -69.09 -40.88 78.13 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 0.0 109.327 179.945 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -65.44 -37.41 86.81 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.536 1.148 . . . . 0.0 109.268 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 66' ' ' VAL . . . . . 0.554 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 5.2 t -72.02 -33.62 47.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 109.28 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.19 -30.02 63.23 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.454 1.096 . . . . 0.0 109.282 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 68' ' ' VAL . . . . . 0.618 HG23 ' O ' ' A' ' 64' ' ' LEU . 50.9 t -76.95 -53.13 15.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.503 1.127 . . . . 0.0 109.26 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 77.8 t -62.68 -50.04 81.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.473 1.108 . . . . 0.0 109.273 -179.937 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . 0.641 ' O ' HG23 ' A' ' 74' ' ' VAL . . . -66.87 -33.87 76.54 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 0.0 109.274 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 71' ' ' GLY . . . . . 0.49 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -68.82 -32.25 73.73 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.541 1.151 . . . . 0.0 111.042 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -73.15 -53.04 11.99 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.54 0.788 . . . . 0.0 109.98 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 57.1 t -62.09 -43.99 98.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.326 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 74' ' ' VAL . . . . . 0.641 HG23 ' O ' ' A' ' 70' ' ' ALA . 69.7 t -68.69 -30.86 48.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 109.312 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 75' ' ' SER . . . . . 0.49 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 2.5 m -67.28 -44.97 77.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.436 1.085 . . . . 0.0 109.979 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 4.2 m-85 -64.69 -51.09 64.32 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.499 1.124 . . . . 0.0 111.007 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 77' ' ' GLY . . . . . 0.498 ' O ' HG12 ' A' ' 81' ' ' VAL . . . -61.63 -49.03 80.81 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.533 1.146 . . . . 0.0 111.008 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 78' ' ' VAL . . . . . 0.55 HG23 ' O ' ' A' ' 74' ' ' VAL . 71.0 t -64.37 -29.35 47.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.508 0.769 . . . . 0.0 109.286 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 79' ' ' THR . . . . . 0.458 ' CB ' ' O ' ' A' ' 75' ' ' SER . 3.1 m -75.01 -30.46 61.14 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.533 1.146 . . . . 0.0 110.389 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 6.5 mmt180 -73.62 -44.07 57.99 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.501 1.126 . . . . 0.0 110.315 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . 0.498 HG12 ' O ' ' A' ' 77' ' ' GLY . 7.6 p -76.65 -34.03 23.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.502 1.126 . . . . 0.0 109.242 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . 0.499 ' CB ' ' O ' ' A' ' 78' ' ' VAL . 3.7 tt0 -73.68 -36.44 65.3 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.463 1.102 . . . . 0.0 110.278 -179.959 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . 0.411 ' CB ' ' O ' ' A' ' 79' ' ' THR . 18.0 m -71.45 -46.04 61.05 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.529 1.143 . . . . 0.0 109.984 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -63.32 -42.3 98.99 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.111 . . . . 0.0 110.268 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.01 -27.71 61.09 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.124 . . . . 0.0 109.283 -179.947 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 86' ' ' CYS . . . . . 0.551 ' HB3' ' CZ2' ' A' ' 90' ' ' TRP . 1.9 m -72.32 -38.75 68.61 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.476 1.11 . . . . 0.0 108.283 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 6.7 t-20 -69.12 -48.3 62.87 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.15 . . . . 0.0 109.312 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -62.49 -40.92 98.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.434 1.084 . . . . 0.0 109.277 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 89' ' ' LEU . . . . . 0.432 HD23 ' C ' ' A' ' 89' ' ' LEU . 9.5 tt -62.56 -46.97 85.92 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.483 1.114 . . . . 0.0 109.325 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 90' ' ' TRP . . . . . 0.551 ' CZ2' ' HB3' ' A' ' 86' ' ' CYS . 28.4 m0 -62.43 -37.68 86.78 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.534 1.146 . . . . 0.0 107.993 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -61.61 -39.56 91.7 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.433 1.083 . . . . 0.0 109.309 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 92' ' ' PHE . . . . . 0.51 ' CD1' ' HG3' ' A' ' 97' ' ' GLN . 19.1 m-85 -75.03 -34.37 61.88 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.466 1.104 . . . . 0.0 110.963 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 2.5 mt -61.02 -45.86 93.08 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.135 . . . . 0.0 109.32 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -72.94 -15.06 61.57 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.502 1.127 . . . . 0.0 110.322 179.968 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 91.6 m -89.02 -10.44 47.54 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.48 1.113 . . . . 0.0 110.354 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 87.76 15.68 61.09 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.476 1.11 . . . . 0.0 110.972 179.968 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 97' ' ' GLN . . . . . 0.639 HE22 HD23 ' A' ' 98' ' ' LEU . 3.4 tm0? -62.32 154.74 26.98 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.502 0.766 . . . . 0.0 110.309 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 98' ' ' LEU . . . . . 0.639 HD23 HE22 ' A' ' 97' ' ' GLN . 0.2 OUTLIER -55.79 149.36 32.57 Favored Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 0.0 109.301 -179.946 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 99' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 -46.07 0.25 Allowed 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.46 1.769 . . . . 0.0 110.956 -179.963 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 100' ' ' LYS . . . . . 0.406 ' HG3' HD11 ' A' ' 98' ' ' LEU . 0.0 OUTLIER 69.03 103.43 0.06 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.486 1.116 . . . . 0.0 109.338 -179.952 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER 67.87 150.3 0.07 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.522 1.139 . . . . 0.0 109.31 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -176.43 144.41 0.53 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.46 1.1 . . . . 0.0 110.348 -179.967 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 48.4 m -71.72 119.24 15.6 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.494 1.121 . . . . 0.0 110.014 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 6.0 t -103.16 -30.11 10.9 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.451 1.095 . . . . 0.0 110.428 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 105' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -80.28 125.86 30.4 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.5 1.125 . . . . 0.0 109.356 179.948 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 106' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -112.85 156.54 22.74 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.498 1.124 . . . . 0.0 110.273 -179.96 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -104.62 105.86 16.12 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.514 1.134 . . . . 0.0 110.282 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 34.5 t . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.113 . . . . 0.0 109.996 -179.991 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 2.8 ptt? . . . . . 0 N--CA 1.453 -0.31 0 CA-C-O 120.527 0.203 . . . . 0.0 110.993 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 10.8 p -108.34 141.37 23.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.108 . . . . 0.0 109.266 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 6.8 m120 -148.04 141.19 25.03 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.535 1.147 . . . . 0.0 109.282 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 2.8 mm? -53.23 -61.21 2.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.45 1.094 . . . . 0.0 109.316 179.961 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 156.54 94.92 0.1 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.51 1.131 . . . . 0.0 110.995 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -88.63 6.5 38.0 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.552 0.795 . . . . 0.0 109.335 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 33.9 m -69.8 -49.58 51.38 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.122 . . . . 0.0 110.009 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 16.6 ptt180 -64.79 -41.13 96.06 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.131 . . . . 0.0 110.303 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 57.3 t -64.2 -44.22 97.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.593 1.183 . . . . 0.0 109.309 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 38.0 t0 -64.93 -37.97 89.4 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.477 1.111 . . . . 0.0 109.307 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -63.32 -50.9 68.22 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 0.0 109.311 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -52.79 -51.39 60.92 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.129 . . . . 0.0 109.285 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 69.8 t -58.16 -40.56 77.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.479 1.112 . . . . 0.0 109.317 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -61.24 -39.99 92.36 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.491 1.119 . . . . 0.0 109.274 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -67.43 -22.67 65.51 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 109.327 179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 20.3 mttm -89.08 -13.98 37.35 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 109.29 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 3.3 t60 -123.56 91.48 49.68 Favored Pre-proline 0 C--N 1.324 -0.523 0 O-C-N 124.512 1.132 . . . . 0.0 109.592 -179.972 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 145.5 31.4 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.47 1.774 . . . . 0.0 110.967 -179.96 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -165.57 114.22 0.58 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.476 1.11 . . . . 0.0 111.019 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.589 HD12 ' CH2' ' A' ' 90' ' ' TRP . 0.3 OUTLIER -53.67 -52.07 61.15 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.542 0.789 . . . . 0.0 109.361 179.965 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -62.49 -45.18 96.4 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.535 1.147 . . . . 0.0 111.022 179.954 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -61.52 -49.08 78.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 0.764 . . . . 0.0 110.259 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' TYR . . . . . 0.738 ' CD1' HD21 ' A' ' 93' ' ' LEU . 6.4 m-85 -61.36 -38.67 87.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 111.001 -179.941 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -62.86 -42.9 99.93 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.137 . . . . 0.0 109.295 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.36 -48.91 79.73 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.439 1.087 . . . . 0.0 109.288 -179.95 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 1.8 t -63.33 -29.03 70.41 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.448 1.093 . . . . 0.0 108.315 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -72.19 -39.02 68.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.116 . . . . 0.0 110.288 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -68.0 -40.02 83.11 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.535 1.147 . . . . 0.0 110.022 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -65.92 -49.06 69.33 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.133 . . . . 0.0 109.622 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -63.58 -40.13 96.17 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.545 1.153 . . . . 0.0 109.314 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 86.9 t80 -67.25 -34.88 78.38 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.542 1.151 . . . . 0.0 111.042 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 32' ' ' MET . . . . . 0.501 ' O ' ' CB ' ' A' ' 36' ' ' PHE . 2.1 mtt -69.43 -39.68 77.69 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.518 1.136 . . . . 0.0 111.049 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.38 -46.72 66.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.117 . . . . 0.0 109.32 179.927 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 34' ' ' GLY . . . . . 0.602 ' O ' HG22 ' A' ' 37' ' ' THR . . . -62.86 -50.46 63.59 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.545 1.153 . . . . 0.0 111.027 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 0.8 OUTLIER -65.93 -29.87 48.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.5 0.764 . . . . 0.0 109.296 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 36' ' ' PHE . . . . . 0.501 ' CB ' ' O ' ' A' ' 32' ' ' MET . 2.1 t80 -66.73 -46.69 74.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.11 . . . . 0.0 110.968 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 37' ' ' THR . . . . . 0.602 HG22 ' O ' ' A' ' 34' ' ' GLY . 5.6 t -69.37 -33.93 73.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 0.0 110.416 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -71.87 -42.63 66.6 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.456 1.098 . . . . 0.0 111.012 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 0.6 OUTLIER -71.43 -29.92 37.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.466 1.104 . . . . 0.0 109.296 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 40' ' ' THR . . . . . 0.507 HG22 ' N ' ' A' ' 41' ' ' GLY . 6.9 m -49.72 -97.29 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 0.0 110.435 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 41' ' ' GLY . . . . . 0.507 ' N ' HG22 ' A' ' 40' ' ' THR . . . 59.93 13.62 27.11 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.464 1.102 . . . . 0.0 110.969 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 42' ' ' THR . . . . . 0.497 HG22 ' HB2' ' A' ' 44' ' ' MET . 29.6 m 69.19 88.85 0.11 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 0.765 . . . . 0.0 110.384 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . 0.425 ' O ' ' N ' ' A' ' 46' ' ' PHE . . . -61.71 -19.9 58.86 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.512 1.132 . . . . 0.0 110.978 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 44' ' ' MET . . . . . 0.497 ' HB2' HG22 ' A' ' 42' ' ' THR . 0.0 OUTLIER -37.1 -48.54 0.82 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 0.763 . . . . 0.0 110.969 -179.979 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -56.94 -51.04 70.74 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.473 1.108 . . . . 0.0 109.276 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . 0.425 ' N ' ' O ' ' A' ' 43' ' ' GLY . 54.6 m-85 -60.97 -31.35 70.93 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.551 1.157 . . . . 0.0 110.997 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -63.86 -54.0 33.87 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.462 1.101 . . . . 0.0 110.961 -179.916 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 16.6 tp -58.48 -47.75 83.03 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.448 0.734 . . . . 0.0 109.335 179.955 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 49' ' ' GLN . . . . . 0.488 ' O ' HG22 ' A' ' 52' ' ' ILE . 28.3 mt-30 -56.32 -41.5 76.13 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.51 1.131 . . . . 0.0 110.32 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -68.66 -34.6 75.98 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.423 1.077 . . . . 0.0 110.98 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 24.9 t80 -65.02 -41.28 95.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.54 1.15 . . . . 0.0 111.003 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 52' ' ' ILE . . . . . 0.488 HG22 ' O ' ' A' ' 49' ' ' GLN . 0.7 OUTLIER -74.07 -34.8 39.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.54 1.15 . . . . 0.0 109.358 179.935 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -77.19 -17.69 58.33 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.493 1.121 . . . . 0.0 110.35 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -74.24 -2.05 23.21 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.107 . . . . 0.0 110.305 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 3.3 tptt -82.88 4.98 23.32 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.51 1.131 . . . . 0.0 109.304 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 56' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -88.26 145.54 36.14 Favored Pre-proline 0 C--N 1.326 -0.44 0 O-C-N 124.449 1.093 . . . . 0.0 110.955 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 0.36 9.01 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.508 1.794 . . . . 0.0 111.02 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 58' ' ' TYR . . . . . 0.561 ' CD2' ' HD2' ' A' ' 59' ' ' PRO . 0.1 OUTLIER -92.31 160.86 34.25 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.465 1.103 . . . . 0.0 111.013 -179.997 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 59' ' ' PRO . . . . . 0.561 ' HD2' ' CD2' ' A' ' 58' ' ' TYR . 18.4 Cg_endo -74.96 -60.96 0.04 OUTLIER 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.464 1.77 . . . . 0.0 110.994 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -83.02 140.73 32.54 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.128 . . . . 0.0 109.302 -179.955 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 61' ' ' GLN . . . . . . . . . . . . . 14.9 mp0 -90.05 154.92 19.44 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 0.0 110.293 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 62' ' ' TRP . . . . . 0.776 ' O ' HG23 ' A' ' 66' ' ' VAL . 20.6 t-105 -64.11 -40.39 96.09 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.507 1.129 . . . . 0.0 107.999 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 38.4 m -64.94 -46.55 81.12 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.455 1.097 . . . . 0.0 109.981 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 64' ' ' LEU . . . . . 0.813 ' O ' HG23 ' A' ' 68' ' ' VAL . 3.1 mt -68.32 -38.34 81.47 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.507 1.13 . . . . 0.0 109.333 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 8.8 tt -65.36 -37.85 88.31 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.486 1.117 . . . . 0.0 109.274 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 66' ' ' VAL . . . . . 0.776 HG23 ' O ' ' A' ' 62' ' ' TRP . 59.4 t -72.3 -34.4 49.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.467 1.104 . . . . 0.0 109.298 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.48 -29.48 62.54 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.5 1.125 . . . . 0.0 109.278 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 68' ' ' VAL . . . . . 0.813 HG23 ' O ' ' A' ' 64' ' ' LEU . 79.3 t -77.08 -52.52 16.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.529 1.143 . . . . 0.0 109.318 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 56.1 t -63.9 -50.47 77.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 109.286 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . 0.63 ' O ' HG23 ' A' ' 74' ' ' VAL . . . -67.01 -33.52 75.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.489 1.118 . . . . 0.0 109.287 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 71' ' ' GLY . . . . . 0.503 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -69.16 -34.5 75.79 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.515 1.134 . . . . 0.0 111.021 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 1.3 t -70.73 -52.93 17.69 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 0.76 . . . . 0.0 109.947 -179.969 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 66.3 t -62.13 -51.08 76.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 109.326 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 74' ' ' VAL . . . . . 0.63 HG23 ' O ' ' A' ' 70' ' ' ALA . 79.7 t -60.81 -32.05 51.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.483 1.114 . . . . 0.0 109.228 -179.958 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 75' ' ' SER . . . . . 0.503 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 3.4 t -67.21 -40.59 86.46 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.503 1.127 . . . . 0.0 110.029 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 3.3 m-85 -64.74 -51.12 64.02 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 110.963 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -63.96 -49.1 69.87 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.53 1.144 . . . . 0.0 111.019 -179.959 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 78' ' ' VAL . . . . . . . . . . . . . 30.2 t -61.53 -36.2 71.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.516 0.774 . . . . 0.0 109.353 179.957 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 79' ' ' THR . . . . . 0.48 ' CB ' ' O ' ' A' ' 75' ' ' SER . 13.1 m -71.26 -30.45 66.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 0.0 110.397 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.96 -44.17 70.06 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.138 . . . . 0.0 110.325 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 22.1 m -73.71 -43.28 54.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 109.27 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -66.07 -31.77 72.85 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 110.337 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . 0.411 ' CB ' ' O ' ' A' ' 79' ' ' THR . 31.4 t -70.99 -52.5 19.33 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 110.019 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -55.9 -43.55 77.4 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.449 1.093 . . . . 0.0 110.314 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 10.7 mttp -73.04 -31.33 64.36 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.523 1.14 . . . . 0.0 109.333 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 1.2 m -65.24 -40.94 94.68 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.459 1.099 . . . . 0.0 108.331 179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -68.64 -45.98 70.41 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.476 1.11 . . . . 0.0 109.287 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 1.6 m-20 -59.61 -40.41 87.43 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.523 1.139 . . . . 0.0 109.338 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -67.13 -37.01 83.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.523 1.14 . . . . 0.0 109.279 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 90' ' ' TRP . . . . . 0.589 ' CH2' HD12 ' A' ' 20' ' ' LEU . 16.3 t-105 -68.2 -35.61 78.25 Favored 'General case' 0 C--N 1.326 -0.449 0 N-CA-C 108.03 -1.1 . . . . 0.0 108.03 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -66.67 -43.61 84.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.122 . . . . 0.0 109.29 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 5.1 m-85 -66.21 -48.51 70.39 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.558 1.161 . . . . 0.0 110.983 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 93' ' ' LEU . . . . . 0.738 HD21 ' CD1' ' A' ' 23' ' ' TYR . 1.8 tt -56.34 -42.78 78.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.451 1.094 . . . . 0.0 109.301 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -56.03 -24.41 39.2 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.122 . . . . 0.0 110.284 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 9.0 m -99.11 -17.25 18.3 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.504 1.128 . . . . 0.0 110.386 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 94.78 18.34 35.22 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.524 1.14 . . . . 0.0 111.011 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -86.83 89.79 8.08 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 0.759 . . . . 0.0 110.345 179.957 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 1.5 mp -66.45 149.39 98.08 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.541 1.151 . . . . 0.0 109.319 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 99' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 177.68 8.27 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.465 1.771 . . . . 0.0 111.008 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.71 -66.24 0.43 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.531 1.144 . . . . 0.0 109.264 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 19.2 p-10 -146.36 117.3 7.72 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 109.275 -179.97 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -178.59 109.56 0.05 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 110.296 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 171.1 -66.54 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 110.043 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 24.1 m -38.77 116.72 0.59 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.523 1.139 . . . . 0.0 110.414 179.96 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 105' ' ' ASP . . . . . . . . . . . . . 11.5 p30 -172.46 162.82 5.4 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.146 . . . . 0.0 109.261 -179.972 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 106' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -168.76 123.83 0.9 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.466 1.104 . . . . 0.0 110.306 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 6.3 tpt85 -138.28 102.13 4.57 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.122 . . . . 0.0 110.271 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.466 1.104 . . . . 0.0 110.025 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 30.7 mtt . . . . . 0 N--CA 1.454 -0.27 0 CA-C-O 120.5 0.191 . . . . 0.0 110.994 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 34.5 m -127.64 139.47 51.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 0.0 109.301 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . 0.446 ' O ' ' N ' ' A' ' 5' ' ' GLY . 0.7 OUTLIER -93.4 105.71 17.74 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.115 . . . . 0.0 109.267 -179.943 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.411 HD23 ' HB3' ' A' ' 7' ' ' SER . 6.7 mp 64.8 -77.44 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.441 1.088 . . . . 0.0 109.284 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . 0.446 ' N ' ' O ' ' A' ' 3' ' ' ASN . . . 103.49 -111.56 3.96 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.462 1.101 . . . . 0.0 110.999 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.7 mp -58.66 -35.62 72.86 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 0.781 . . . . 0.0 109.267 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . 0.411 ' HB3' HD23 ' A' ' 4' ' ' LEU . 0.2 OUTLIER -64.85 -45.82 84.48 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.54 1.15 . . . . 0.0 109.96 -179.981 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 4.1 ttt-85 -62.52 -45.73 91.66 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 110.359 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 60.2 t -61.55 -41.58 90.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 109.301 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 8.3 t0 -64.39 -39.11 93.22 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.474 1.109 . . . . 0.0 109.293 -180.0 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -63.81 -52.9 58.11 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.465 1.103 . . . . 0.0 109.311 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -51.22 -52.51 43.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 0.0 109.349 179.963 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 54.0 t -56.34 -41.09 70.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.514 1.134 . . . . 0.0 109.307 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.612 ' HB1' ' OH ' ' A' ' 23' ' ' TYR . . . -61.21 -40.8 95.32 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.137 . . . . 0.0 109.29 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -68.54 -20.74 64.56 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 0.0 109.285 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 7.0 mttt -87.52 -13.62 42.54 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.517 1.136 . . . . 0.0 109.323 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 6.1 m80 -124.86 92.64 47.36 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.452 1.095 . . . . 0.0 109.582 -179.953 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 147.13 33.53 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.481 1.779 . . . . 0.0 110.963 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -174.55 76.47 0.08 OUTLIER Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.444 1.09 . . . . 0.0 111.006 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.439 ' O ' ' HB2' ' A' ' 24' ' ' ALA . 0.5 OUTLIER -52.73 -30.82 34.62 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.443 0.731 . . . . 0.0 109.267 -179.988 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -68.52 -55.06 12.93 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.508 1.13 . . . . 0.0 111.015 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -64.32 -42.89 96.1 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.468 0.746 . . . . 0.0 110.286 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' TYR . . . . . 0.612 ' OH ' ' HB1' ' A' ' 14' ' ' ALA . 3.7 m-85 -65.59 -36.37 83.54 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 111.001 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . 0.439 ' HB2' ' O ' ' A' ' 20' ' ' LEU . . . -69.57 -35.93 75.83 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.5 1.125 . . . . 0.0 109.292 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -70.16 -49.19 52.96 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.445 1.09 . . . . 0.0 109.264 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 13.2 t -65.36 -29.26 69.97 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 1.127 . . . . 0.0 108.29 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.509 ' HG3' ' CD2' ' A' ' 90' ' ' TRP . 18.3 tm0? -77.11 -32.07 56.26 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.519 1.137 . . . . 0.0 110.304 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 63.9 p -69.0 -44.88 71.91 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.526 1.141 . . . . 0.0 110.053 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 1.4 t-80 -68.21 -49.1 63.03 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.139 . . . . 0.0 109.625 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -61.74 -35.12 77.17 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 0.0 109.26 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 31' ' ' PHE . . . . . 0.5 ' CB ' ' O ' ' A' ' 27' ' ' GLN . 25.3 t80 -73.17 -36.22 66.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.5 1.125 . . . . 0.0 110.969 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 32' ' ' MET . . . . . 0.649 ' O ' HG12 ' A' ' 35' ' ' VAL . 2.0 ttt -62.96 -53.17 58.12 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.511 1.132 . . . . 0.0 110.981 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -64.24 -45.24 89.04 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.535 1.147 . . . . 0.0 109.329 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -54.86 -51.94 49.75 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.479 1.112 . . . . 0.0 110.971 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . 0.649 HG12 ' O ' ' A' ' 32' ' ' MET . 8.7 p -63.29 -32.15 55.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.496 0.762 . . . . 0.0 109.305 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 1.1 t80 -59.89 -48.28 82.33 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.503 1.127 . . . . 0.0 110.992 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 7.4 m -68.8 -38.2 79.78 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.533 1.146 . . . . 0.0 110.409 -179.992 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -60.88 -54.35 46.14 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 110.987 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.553 ' O ' HG22 ' A' ' 42' ' ' THR . 91.6 t -58.66 -46.92 90.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.454 1.096 . . . . 0.0 109.297 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 14.5 m -68.58 -7.35 31.99 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.487 1.117 . . . . 0.0 110.409 -179.981 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -92.24 13.15 67.85 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.515 1.134 . . . . 0.0 111.0 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 42' ' ' THR . . . . . 0.553 HG22 ' O ' ' A' ' 39' ' ' VAL . 6.3 t -143.34 30.73 1.38 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 0.775 . . . . 0.0 110.392 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -72.27 -35.65 60.25 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.513 1.133 . . . . 0.0 110.972 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 5.9 ttt -43.83 -48.99 8.33 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 0.766 . . . . 0.0 110.973 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -50.92 -50.25 57.96 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 0.0 109.297 -179.942 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -60.87 -32.74 72.16 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.535 1.147 . . . . 0.0 110.982 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -70.25 -36.66 70.98 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.49 1.119 . . . . 0.0 110.98 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . 0.608 ' O ' HG22 ' A' ' 52' ' ' ILE . 2.4 tt -67.23 -49.66 63.67 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.512 0.772 . . . . 0.0 109.308 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 49' ' ' GLN . . . . . 0.649 ' CG ' HD11 ' A' ' 64' ' ' LEU . 13.2 pt20 -67.11 -30.83 70.95 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.113 . . . . 0.0 110.328 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -68.9 -46.23 68.9 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.462 1.101 . . . . 0.0 111.044 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -64.33 -44.69 90.71 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.449 1.093 . . . . 0.0 111.017 179.945 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 52' ' ' ILE . . . . . 0.608 HG22 ' O ' ' A' ' 48' ' ' LEU . 1.8 tt -72.85 -25.89 22.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.14 . . . . 0.0 109.28 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 53' ' ' GLN . . . . . 0.5 ' CB ' ' O ' ' A' ' 49' ' ' GLN . 0.8 OUTLIER -80.68 -23.58 39.49 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.506 1.129 . . . . 0.0 110.322 -179.999 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.23 -6.86 31.81 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.469 1.106 . . . . 0.0 110.293 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -83.16 -12.16 57.21 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.491 1.119 . . . . 0.0 109.283 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 56' ' ' PHE . . . . . 0.412 ' HA ' ' HD3' ' A' ' 57' ' ' PRO . 1.8 m-85 -90.76 145.27 31.73 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.123 . . . . 0.0 111.015 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 57' ' ' PRO . . . . . 0.412 ' HD3' ' HA ' ' A' ' 56' ' ' PHE . 18.5 Cg_endo -74.95 -8.05 19.77 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.456 1.766 . . . . 0.0 111.018 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 58' ' ' TYR . . . . . . . . . . . . . 0.5 OUTLIER -96.8 154.61 38.29 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.514 1.134 . . . . 0.0 111.011 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 59' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 -44.8 0.31 Allowed 'Trans proline' 0 C--N 1.359 1.084 0 O-C-N 124.489 1.784 . . . . 0.0 110.962 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . 0.576 HD13 HD22 ' A' ' 65' ' ' LEU . 4.4 pp -114.07 133.07 55.78 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.123 . . . . 0.0 109.325 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 61' ' ' GLN . . . . . 0.496 ' O ' ' CB ' ' A' ' 65' ' ' LEU . 0.0 OUTLIER -92.27 163.09 14.03 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.47 1.106 . . . . 0.0 110.282 -179.969 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 62' ' ' TRP . . . . . 0.693 ' O ' HG23 ' A' ' 66' ' ' VAL . 0.9 OUTLIER -69.02 -40.67 78.51 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.549 1.156 . . . . 0.0 108.024 179.97 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -69.88 -44.07 70.52 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 110.01 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 64' ' ' LEU . . . . . 0.649 HD11 ' CG ' ' A' ' 49' ' ' GLN . 4.5 mm? -70.53 -41.37 72.64 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.496 1.123 . . . . 0.0 109.324 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 65' ' ' LEU . . . . . 0.576 HD22 HD13 ' A' ' 60' ' ' LEU . 26.9 tp -66.92 -33.92 76.63 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 109.281 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 66' ' ' VAL . . . . . 0.693 HG23 ' O ' ' A' ' 62' ' ' TRP . 9.1 t -72.57 -36.87 55.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.542 1.151 . . . . 0.0 109.366 179.957 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.3 -29.65 62.85 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.472 1.107 . . . . 0.0 109.328 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 4.7 t -76.18 -53.13 16.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.136 . . . . 0.0 109.303 179.958 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 48.4 t -63.52 -50.23 79.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 109.347 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . 0.54 ' HB3' ' O ' ' A' ' 66' ' ' VAL . . . -65.0 -37.72 88.58 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 109.266 -180.0 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 71' ' ' GLY . . . . . 0.491 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -67.44 -30.25 74.97 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.482 1.114 . . . . 0.0 110.963 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -72.26 -53.04 13.67 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.488 0.758 . . . . 0.0 109.981 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 73' ' ' VAL . . . . . 0.42 HG13 ' N ' ' A' ' 74' ' ' VAL . 8.7 p -62.1 -46.69 95.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.458 1.098 . . . . 0.0 109.337 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 74' ' ' VAL . . . . . 0.539 ' O ' HG12 ' A' ' 78' ' ' VAL . 25.5 t -65.99 -30.71 50.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.131 . . . . 0.0 109.315 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 75' ' ' SER . . . . . 0.494 ' O ' ' CB ' ' A' ' 79' ' ' THR . 1.9 m -65.7 -46.93 77.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 0.0 109.97 -179.962 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 1.2 t80 -66.66 -51.03 60.69 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 110.98 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -59.02 -49.18 81.28 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.542 1.152 . . . . 0.0 111.0 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 78' ' ' VAL . . . . . 0.539 HG12 ' O ' ' A' ' 74' ' ' VAL . 2.6 p -68.28 -25.39 31.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.494 0.761 . . . . 0.0 109.289 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 79' ' ' THR . . . . . 0.494 ' CB ' ' O ' ' A' ' 75' ' ' SER . 1.2 m -71.32 -36.47 71.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.112 . . . . 0.0 110.39 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -74.9 -44.32 49.44 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.437 1.086 . . . . 0.0 110.299 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 92.3 t -67.18 -46.43 84.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.444 1.09 . . . . 0.0 109.242 -179.95 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -68.69 -30.46 69.13 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.531 1.144 . . . . 0.0 110.306 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . 0.442 ' CB ' ' O ' ' A' ' 79' ' ' THR . 1.6 m -64.16 -55.62 20.52 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.545 1.153 . . . . 0.0 110.006 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 1.3 tt0 -59.24 -48.47 81.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 110.284 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 13.3 tttp -62.56 -27.36 69.12 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.449 1.093 . . . . 0.0 109.33 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -69.9 -42.73 72.99 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.515 1.134 . . . . 0.0 108.314 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 1.3 t30 -62.75 -49.18 76.03 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.465 1.103 . . . . 0.0 109.293 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 1.6 m-20 -59.25 -46.12 89.34 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.513 1.133 . . . . 0.0 109.323 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -57.01 -37.28 71.48 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.522 1.139 . . . . 0.0 109.318 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 90' ' ' TRP . . . . . 0.509 ' CD2' ' HG3' ' A' ' 27' ' ' GLN . 1.0 OUTLIER -64.49 -46.38 83.27 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 0.0 107.989 -179.979 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -56.77 -41.5 77.72 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.498 1.124 . . . . 0.0 109.241 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 92' ' ' PHE . . . . . 0.509 ' CD2' ' HG2' ' A' ' 97' ' ' GLN . 3.0 m-85 -65.83 -47.55 74.63 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 111.027 -179.949 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 93' ' ' LEU . . . . . 0.513 HD13 ' O ' ' A' ' 93' ' ' LEU . 0.7 OUTLIER -63.92 -25.97 68.39 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 109.271 -180.0 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 28.9 tt0 -80.08 -24.12 40.83 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.507 1.129 . . . . 0.0 110.307 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 95' ' ' THR . . . . . 0.497 ' CG2' ' OE1' ' A' ' 97' ' ' GLN . 0.6 OUTLIER -89.82 -15.63 31.88 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.49 1.118 . . . . 0.0 110.368 179.98 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 100.91 8.85 47.23 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.51 1.131 . . . . 0.0 111.027 -179.951 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 97' ' ' GLN . . . . . 0.509 ' HG2' ' CD2' ' A' ' 92' ' ' PHE . 3.7 tp60 -52.66 170.69 0.07 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.545 0.791 . . . . 0.0 110.305 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -53.04 149.36 12.42 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.485 1.115 . . . . 0.0 109.334 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 99' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 178.08 7.75 Favored 'Trans proline' 0 C--N 1.359 1.119 0 O-C-N 124.507 1.793 . . . . 0.0 110.978 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 13.1 tmtt? -141.58 146.38 36.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.124 . . . . 0.0 109.292 -179.965 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -40.53 109.99 0.13 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 0.0 109.294 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -127.0 173.51 9.59 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.508 1.13 . . . . 0.0 110.325 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 2.7 m -135.57 161.15 36.32 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.583 1.177 . . . . 0.0 109.982 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 1.3 m -152.55 123.44 7.45 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.469 1.106 . . . . 0.0 110.404 179.964 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 105' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -153.37 -174.32 4.9 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.462 1.102 . . . . 0.0 109.31 -179.967 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 106' ' ' GLN . . . . . . . . . . . . . 13.6 pt20 -90.05 178.41 6.2 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.506 1.129 . . . . 0.0 110.302 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -109.19 145.61 35.52 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 110.304 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 1.3 t . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.462 1.102 . . . . 0.0 109.988 179.987 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.311 0 CA-C-O 120.48 0.181 . . . . 0.0 111.025 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 10.9 p -96.28 140.79 16.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 109.324 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . 0.407 ' O ' ' N ' ' A' ' 5' ' ' GLY . 21.0 m-20 -137.08 -60.19 0.69 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.524 1.14 . . . . 0.0 109.352 179.961 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER 69.54 -66.91 0.24 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.468 1.105 . . . . 0.0 109.3 179.952 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . 0.407 ' N ' ' O ' ' A' ' 3' ' ' ASN . . . -146.01 81.47 0.21 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.481 1.113 . . . . 0.0 110.954 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -90.22 5.32 47.55 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.482 0.754 . . . . 0.0 109.338 179.949 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -68.85 -49.51 57.71 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 0.0 109.983 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 3.8 mmt180 -59.24 -34.22 71.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 110.28 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 77.3 t -72.86 -40.79 60.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 109.26 -179.93 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 3.3 t70 -65.26 -30.87 71.78 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.453 1.096 . . . . 0.0 109.293 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 11.0 t0 -74.92 -43.13 55.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.135 . . . . 0.0 109.279 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -59.03 -47.77 84.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.137 . . . . 0.0 109.326 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 11.3 p -68.29 -37.29 77.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.14 . . . . 0.0 109.326 179.951 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -56.35 -42.46 77.81 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.528 1.142 . . . . 0.0 109.255 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -64.64 -26.5 68.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 109.334 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 28.3 mttt -83.76 -27.76 28.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.539 1.149 . . . . 0.0 109.264 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -92.14 139.43 24.29 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.516 1.135 . . . . 0.0 109.613 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.98 117.78 5.03 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.537 1.809 . . . . 0.0 111.044 179.939 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 172.71 43.4 0.04 OUTLIER Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.429 1.081 . . . . 0.0 111.014 -179.968 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 2.1 mt -65.34 -47.88 74.93 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.483 0.755 . . . . 0.0 109.308 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -54.33 -35.03 54.85 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.534 1.146 . . . . 0.0 111.024 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 1.4 tm-20 -65.06 -48.55 73.4 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.454 0.738 . . . . 0.0 110.312 179.944 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 36.0 t80 -63.59 -48.0 79.16 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.565 1.166 . . . . 0.0 111.008 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . 1.027 ' HB2' HD22 ' A' ' 93' ' ' LEU . . . -57.58 -43.21 84.42 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.49 1.119 . . . . 0.0 109.309 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.03 -43.07 99.43 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.504 1.127 . . . . 0.0 109.333 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 2.4 t -64.77 -28.94 69.92 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.514 1.134 . . . . 0.0 108.249 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 5.5 tm0? -69.9 -59.77 2.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 110.262 -179.962 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' SER . . . . . 0.442 ' OG ' HD22 ' A' ' 89' ' ' LEU . 0.5 OUTLIER -56.66 -31.35 64.31 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 0.0 109.975 -179.969 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -68.07 -47.68 67.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.525 1.14 . . . . 0.0 109.588 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -55.67 -51.99 65.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.554 1.159 . . . . 0.0 109.268 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 31' ' ' PHE . . . . . 0.453 ' O ' HG12 ' A' ' 35' ' ' VAL . 8.7 t80 -58.72 -52.52 65.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.128 . . . . 0.0 110.988 -179.955 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 32' ' ' MET . . . . . 0.477 ' O ' ' CB ' ' A' ' 36' ' ' PHE . 0.0 OUTLIER -57.94 -28.07 63.98 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.486 1.116 . . . . 0.0 110.985 -179.951 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -72.21 -46.12 57.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.435 1.085 . . . . 0.0 109.263 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -58.51 -53.04 49.19 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.427 1.079 . . . . 0.0 111.004 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . 0.453 HG12 ' O ' ' A' ' 31' ' ' PHE . 7.3 p -65.9 -33.89 66.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.464 0.744 . . . . 0.0 109.319 179.956 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 36' ' ' PHE . . . . . 0.477 ' CB ' ' O ' ' A' ' 32' ' ' MET . 5.5 t80 -61.62 -48.09 82.48 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.507 1.129 . . . . 0.0 110.983 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 18.5 m -67.16 -38.5 85.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 0.0 110.426 -179.967 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 11.6 t80 -60.72 -47.27 87.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 111.002 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.695 ' O ' HG22 ' A' ' 42' ' ' THR . 57.6 t -66.0 -39.44 84.57 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.47 1.107 . . . . 0.0 109.298 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 34.3 m -57.23 -16.88 9.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 110.381 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -59.67 -16.46 37.75 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.468 1.105 . . . . 0.0 110.999 -179.969 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 42' ' ' THR . . . . . 0.695 HG22 ' O ' ' A' ' 39' ' ' VAL . 14.8 t -96.12 23.46 6.49 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.574 0.808 . . . . 0.0 110.365 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . 0.434 ' O ' ' N ' ' A' ' 46' ' ' PHE . . . -72.24 -39.35 57.88 Favored Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.535 1.147 . . . . 0.0 110.97 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -37.63 -49.11 1.09 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.558 0.799 . . . . 0.0 110.986 179.976 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -55.65 -49.56 72.57 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.108 . . . . 0.0 109.3 -179.972 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . 0.434 ' N ' ' O ' ' A' ' 43' ' ' GLY . 0.2 OUTLIER -64.18 -25.57 68.14 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.472 1.107 . . . . 0.0 111.019 -179.996 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -69.83 -47.94 44.61 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.5 1.125 . . . . 0.0 110.985 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 23.3 tp -64.6 -49.12 72.37 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.464 0.743 . . . . 0.0 109.266 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -60.6 -43.69 97.11 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.128 . . . . 0.0 110.242 -179.943 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 27.3 ttt -64.47 -39.83 94.55 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.128 . . . . 0.0 111.05 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 46.3 t80 -61.03 -47.03 88.31 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 110.969 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 15.1 pt -73.8 -27.91 23.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.114 . . . . 0.0 109.338 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 31.6 mm-40 -76.2 -21.81 56.01 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.529 1.143 . . . . 0.0 110.297 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -74.27 -2.26 24.2 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.496 1.122 . . . . 0.0 110.345 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -86.18 9.83 16.36 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.118 . . . . 0.0 109.33 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 56' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -86.78 145.34 38.69 Favored Pre-proline 0 C--N 1.325 -0.5 0 O-C-N 124.502 1.127 . . . . 0.0 111.021 179.97 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 -3.34 13.78 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.451 1.764 . . . . 0.0 111.01 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 58' ' ' TYR . . . . . . . . . . . . . 3.5 m-85 -91.58 160.98 35.46 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.137 . . . . 0.0 111.026 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 59' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.06 -57.34 0.06 OUTLIER 'Trans proline' 0 C--N 1.359 1.115 0 O-C-N 124.51 1.795 . . . . 0.0 110.969 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -90.7 138.36 31.64 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 109.312 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 61' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -88.01 155.5 19.79 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.514 1.134 . . . . 0.0 110.304 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 62' ' ' TRP . . . . . . . . . . . . . 0.9 OUTLIER -64.35 -29.72 70.79 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.111 . . . . 0.0 108.02 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 63' ' ' SER . . . . . 0.511 ' O ' HG12 ' A' ' 66' ' ' VAL . 0.6 OUTLIER -70.1 -50.08 44.41 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 110.017 -179.983 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 64' ' ' LEU . . . . . 0.627 ' O ' HG23 ' A' ' 68' ' ' VAL . 2.8 mm? -72.64 -29.84 63.8 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.531 1.144 . . . . 0.0 109.323 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 32.5 tp -68.41 -44.73 74.41 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 109.301 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 66' ' ' VAL . . . . . 0.573 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 7.0 p -72.17 -32.1 41.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.485 1.115 . . . . 0.0 109.296 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.45 -29.62 62.67 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.523 1.139 . . . . 0.0 109.313 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 68' ' ' VAL . . . . . 0.627 HG23 ' O ' ' A' ' 64' ' ' LEU . 8.4 t -76.31 -52.66 17.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.425 1.078 . . . . 0.0 109.299 -179.964 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 63.1 t -64.17 -50.55 76.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.494 1.121 . . . . 0.0 109.264 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . 0.598 ' O ' HG23 ' A' ' 74' ' ' VAL . . . -66.17 -32.95 74.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 0.0 109.345 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . -70.42 -34.22 68.32 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.526 1.141 . . . . 0.0 111.014 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 23.2 t -69.99 -53.02 19.57 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.484 0.756 . . . . 0.0 109.995 -179.96 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 7.8 p -62.32 -39.5 84.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.47 1.106 . . . . 0.0 109.341 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 74' ' ' VAL . . . . . 0.598 HG23 ' O ' ' A' ' 70' ' ' ALA . 38.9 t -69.74 -30.93 46.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.544 1.153 . . . . 0.0 109.291 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 75' ' ' SER . . . . . 0.481 ' O ' ' CB ' ' A' ' 79' ' ' THR . 42.3 t -66.99 -43.83 81.97 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.463 1.102 . . . . 0.0 109.969 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 2.8 t80 -66.15 -51.23 59.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.129 . . . . 0.0 110.982 -179.964 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -61.7 -45.73 95.67 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.489 1.118 . . . . 0.0 111.018 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 78' ' ' VAL . . . . . 0.554 HG23 ' O ' ' A' ' 74' ' ' VAL . 70.2 t -69.78 -24.54 26.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.506 0.768 . . . . 0.0 109.308 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 79' ' ' THR . . . . . 0.481 ' CB ' ' O ' ' A' ' 75' ' ' SER . 1.3 m -74.14 -36.32 64.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.437 1.086 . . . . 0.0 110.421 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -74.15 -44.16 54.66 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.483 1.114 . . . . 0.0 110.31 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 54.6 t -70.69 -46.59 68.55 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.504 1.127 . . . . 0.0 109.305 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . 0.5 ' CB ' ' O ' ' A' ' 78' ' ' VAL . 0.2 OUTLIER -65.24 -33.02 75.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 110.268 -179.995 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . 0.461 ' CB ' ' O ' ' A' ' 79' ' ' THR . 3.9 m -66.79 -50.43 62.69 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.111 . . . . 0.0 109.943 -179.95 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -57.8 -46.93 83.95 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.537 1.148 . . . . 0.0 110.248 -179.951 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.55 -39.7 92.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 0.0 109.291 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 33.7 t -62.28 -36.45 82.13 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.542 1.151 . . . . 0.0 108.292 -179.967 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 4.7 m-20 -65.38 -48.32 73.31 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.55 1.156 . . . . 0.0 109.328 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 1.1 m-20 -59.44 -44.86 92.85 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.476 1.11 . . . . 0.0 109.331 179.941 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 89' ' ' LEU . . . . . 0.442 HD22 ' OG ' ' A' ' 28' ' ' SER . 0.2 OUTLIER -58.07 -45.17 87.55 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.528 1.142 . . . . 0.0 109.258 -179.949 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 8.7 t90 -60.49 -40.07 90.02 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 108.012 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -62.84 -41.15 99.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.455 1.097 . . . . 0.0 109.32 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 3.0 m-85 -65.11 -48.06 74.97 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.11 . . . . 0.0 111.005 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 93' ' ' LEU . . . . . 1.027 HD22 ' HB2' ' A' ' 24' ' ' ALA . 0.4 OUTLIER -59.13 -41.27 87.85 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.492 1.12 . . . . 0.0 109.289 -179.971 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -56.13 -22.25 27.32 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.485 1.115 . . . . 0.0 110.265 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 19.5 m -95.72 -16.3 22.06 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.476 1.11 . . . . 0.0 110.395 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 91.82 16.49 51.47 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.498 1.124 . . . . 0.0 111.04 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -99.22 79.46 2.33 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.522 0.777 . . . . 0.0 110.286 179.966 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 98' ' ' LEU . . . . . 0.488 HD12 ' HB2' ' A' ' 100' ' ' LYS . 0.6 OUTLIER -65.97 149.35 97.7 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.545 1.153 . . . . 0.0 109.279 -179.989 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 99' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 -62.06 0.04 OUTLIER 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.452 1.764 . . . . 0.0 111.003 -179.967 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 100' ' ' LYS . . . . . 0.488 ' HB2' HD12 ' A' ' 98' ' ' LEU . 0.0 OUTLIER 64.52 84.05 0.16 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 1.099 . . . . 0.0 109.312 179.968 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 10.4 t0 -149.32 148.36 29.43 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.529 1.143 . . . . 0.0 109.265 -179.926 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 63.76 158.07 0.08 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 110.307 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -107.09 141.12 38.84 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.497 1.123 . . . . 0.0 109.972 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 71.9 p -83.99 177.5 8.25 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.46 1.1 . . . . 0.0 110.367 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 105' ' ' ASP . . . . . . . . . . . . . 28.2 t0 -145.96 139.09 25.93 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.121 . . . . 0.0 109.326 179.96 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 106' ' ' GLN . . . . . . . . . . . . . 2.0 tt0 -63.06 155.51 27.55 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.53 1.144 . . . . 0.0 110.296 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 8.0 tmm_? -87.71 120.37 28.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 110.268 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 5.1 t . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 110.026 179.96 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 13.7 mtt . . . . . 0 N--CA 1.454 -0.262 0 CA-C-O 120.504 0.192 . . . . 0.0 111.008 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 11.1 p -123.25 125.14 71.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.465 1.103 . . . . 0.0 109.284 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER 170.33 122.62 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.437 1.085 . . . . 0.0 109.331 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -172.34 -67.61 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.138 . . . . 0.0 109.3 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . 0.465 ' O ' HG23 ' A' ' 9' ' ' VAL . . . 97.97 -179.55 32.65 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.531 1.145 . . . . 0.0 110.979 179.958 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 8.2 mp -89.55 -38.65 13.83 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.5 0.764 . . . . 0.0 109.266 -179.974 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 3.6 m -65.64 -38.86 90.58 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.479 1.112 . . . . 0.0 110.015 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -64.3 -43.66 94.03 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.465 1.103 . . . . 0.0 110.318 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.465 HG23 ' O ' ' A' ' 5' ' ' GLY . 49.2 t -62.46 -43.22 98.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.558 1.161 . . . . 0.0 109.326 179.965 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 10.0 m-20 -64.56 -38.93 92.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 0.0 109.278 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -63.54 -45.41 90.7 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 109.273 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -62.93 -40.52 97.87 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 109.306 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 14.5 t -60.97 -39.86 83.55 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.431 1.082 . . . . 0.0 109.301 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -65.47 -40.99 93.8 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.559 1.162 . . . . 0.0 109.291 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -73.92 -15.96 61.11 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 1.135 . . . . 0.0 109.309 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 2.6 ttpt -82.98 -32.63 26.9 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.502 1.126 . . . . 0.0 109.32 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 10.6 t-160 -130.4 69.59 82.12 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.473 1.108 . . . . 0.0 109.573 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.04 -55.29 0.08 OUTLIER 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.468 1.773 . . . . 0.0 110.98 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 141.25 -106.75 0.48 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.479 1.112 . . . . 0.0 110.967 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 15.7 tp -83.26 -13.32 55.49 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.472 0.748 . . . . 0.0 109.323 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -67.39 -47.71 61.81 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.479 1.112 . . . . 0.0 110.965 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . 0.406 ' OE1' ' CD2' ' A' ' 93' ' ' LEU . 17.0 pt-20 -64.51 -35.43 80.92 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.459 0.741 . . . . 0.0 110.359 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 2.2 t80 -69.9 -41.95 74.04 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.512 1.132 . . . . 0.0 111.035 179.955 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -63.52 -47.25 82.42 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.518 1.137 . . . . 0.0 109.264 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -57.79 -49.05 77.92 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.544 1.152 . . . . 0.0 109.291 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 5.4 t -63.3 -28.96 70.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.54 1.15 . . . . 0.0 108.292 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -69.08 -43.81 73.82 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.57 1.169 . . . . 0.0 110.307 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 69.0 p -63.83 -44.16 94.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.449 1.093 . . . . 0.0 109.99 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 12.1 t60 -62.41 -48.98 77.3 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.554 1.159 . . . . 0.0 109.606 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -58.62 -41.39 85.8 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.473 1.108 . . . . 0.0 109.337 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 31' ' ' PHE . . . . . 0.476 ' O ' HG23 ' A' ' 35' ' ' VAL . 82.8 t80 -67.84 -35.03 77.86 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.53 1.144 . . . . 0.0 110.983 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 32' ' ' MET . . . . . . . . . . . . . 2.0 ttp -62.81 -52.96 61.14 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.543 1.152 . . . . 0.0 111.0 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -61.63 -49.01 78.31 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.525 1.14 . . . . 0.0 109.289 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -56.32 -42.96 89.67 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.519 1.137 . . . . 0.0 111.001 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . 0.476 HG23 ' O ' ' A' ' 31' ' ' PHE . 3.3 t -60.28 -46.09 95.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.479 0.752 . . . . 0.0 109.307 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 36' ' ' PHE . . . . . 0.426 ' O ' HG12 ' A' ' 39' ' ' VAL . 1.5 m-85 -56.07 -47.83 77.22 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 0.0 110.97 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 37' ' ' THR . . . . . 0.84 ' O ' HG22 ' A' ' 40' ' ' THR . 10.4 m -63.49 -33.74 76.25 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.497 1.123 . . . . 0.0 110.398 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -67.82 -55.08 14.32 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.518 1.136 . . . . 0.0 110.982 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.426 HG12 ' O ' ' A' ' 36' ' ' PHE . 7.5 p -55.01 -40.44 53.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.131 . . . . 0.0 109.282 -179.97 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 40' ' ' THR . . . . . 0.84 HG22 ' O ' ' A' ' 37' ' ' THR . 0.7 OUTLIER -49.95 -23.46 2.0 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.482 1.113 . . . . 0.0 110.363 -179.974 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -60.07 -14.9 34.06 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.513 1.133 . . . . 0.0 110.999 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 3.9 m 63.5 78.63 0.28 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.542 0.79 . . . . 0.0 110.417 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . 0.427 ' O ' ' N ' ' A' ' 46' ' ' PHE . . . -71.99 -19.92 78.62 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.533 1.145 . . . . 0.0 111.03 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 2.2 ttt -37.4 -48.95 0.97 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.473 0.749 . . . . 0.0 111.023 179.963 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -54.01 -51.01 65.32 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 109.31 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . 0.427 ' N ' ' O ' ' A' ' 43' ' ' GLY . 16.3 m-85 -64.33 -27.22 68.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.529 1.143 . . . . 0.0 111.035 179.936 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -65.47 -52.07 42.91 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.523 1.14 . . . . 0.0 110.99 -180.0 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -63.72 -49.06 74.57 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.527 0.781 . . . . 0.0 109.258 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 7.8 mt-30 -56.59 -41.08 76.36 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 0.0 110.305 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -68.14 -43.58 77.97 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.459 1.1 . . . . 0.0 110.995 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 1.1 t80 -56.41 -43.54 79.46 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 111.052 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 47.7 pt -74.16 -37.08 45.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.506 1.129 . . . . 0.0 109.302 179.957 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 6.4 mt-30 -70.27 -16.21 63.0 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.132 . . . . 0.0 110.346 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -73.39 -2.75 23.55 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.455 1.097 . . . . 0.0 110.314 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -83.1 5.8 21.28 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.502 1.126 . . . . 0.0 109.304 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 56' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -83.4 145.57 48.65 Favored Pre-proline 0 C--N 1.326 -0.444 0 O-C-N 124.501 1.125 . . . . 0.0 111.017 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 0.32 9.04 Favored 'Trans proline' 0 C--N 1.359 1.11 0 O-C-N 124.534 1.807 . . . . 0.0 111.013 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 58' ' ' TYR . . . . . . . . . . . . . 3.3 m-85 -88.08 162.1 41.71 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.455 1.097 . . . . 0.0 111.019 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 59' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.09 -58.76 0.05 OUTLIER 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.491 1.785 . . . . 0.0 110.993 -179.972 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 7.5 mp -91.5 142.54 27.54 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.531 1.144 . . . . 0.0 109.278 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 61' ' ' GLN . . . . . . . . . . . . . 21.0 mp0 -88.6 152.26 21.95 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.482 1.114 . . . . 0.0 110.276 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 62' ' ' TRP . . . . . 0.892 ' O ' HG23 ' A' ' 66' ' ' VAL . 0.0 OUTLIER -63.79 -41.02 98.01 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.5 1.125 . . . . 0.0 108.011 -179.993 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 9.5 t -65.89 -44.95 83.76 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.434 1.084 . . . . 0.0 109.999 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 9.6 tt -68.93 -41.08 78.59 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.537 1.148 . . . . 0.0 109.262 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 65' ' ' LEU . . . . . 0.566 ' O ' HG23 ' A' ' 69' ' ' VAL . 2.0 tp -62.8 -35.75 80.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.46 1.1 . . . . 0.0 109.279 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 66' ' ' VAL . . . . . 0.892 HG23 ' O ' ' A' ' 62' ' ' TRP . 76.8 t -72.38 -37.26 57.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.552 1.158 . . . . 0.0 109.334 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -70.97 -29.65 65.7 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.479 1.112 . . . . 0.0 109.325 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 10.5 t -77.37 -49.92 21.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 109.279 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 69' ' ' VAL . . . . . 0.566 HG23 ' O ' ' A' ' 65' ' ' LEU . 77.2 t -61.05 -50.29 81.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.524 1.14 . . . . 0.0 109.304 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . 0.627 ' O ' HG23 ' A' ' 74' ' ' VAL . . . -69.61 -31.16 69.12 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 109.291 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 71' ' ' GLY . . . . . 0.485 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -67.59 -36.99 89.07 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.458 1.099 . . . . 0.0 110.948 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 13.2 t -72.93 -53.5 11.14 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 0.754 . . . . 0.0 109.98 -179.942 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 63.2 t -57.85 -52.08 62.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.475 1.11 . . . . 0.0 109.285 -179.966 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 74' ' ' VAL . . . . . 0.634 ' O ' HG22 ' A' ' 78' ' ' VAL . 89.1 t -61.1 -38.03 78.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.51 1.131 . . . . 0.0 109.317 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 75' ' ' SER . . . . . 0.485 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 8.7 t -63.18 -37.84 88.8 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.144 . . . . 0.0 109.991 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 1.2 m-85 -65.8 -49.5 68.05 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.489 1.118 . . . . 0.0 111.017 179.944 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 77' ' ' GLY . . . . . 0.455 ' O ' HG13 ' A' ' 81' ' ' VAL . . . -62.92 -49.38 72.9 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.445 1.091 . . . . 0.0 110.984 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 78' ' ' VAL . . . . . 0.634 HG22 ' O ' ' A' ' 74' ' ' VAL . 19.3 m -65.24 -26.6 40.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.502 0.766 . . . . 0.0 109.274 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 79' ' ' THR . . . . . 0.487 ' O ' ' CB ' ' A' ' 83' ' ' SER . 1.7 m -74.37 -36.07 63.55 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.482 1.114 . . . . 0.0 110.399 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 1.6 mmp_? -70.02 -44.44 69.29 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.48 1.112 . . . . 0.0 110.299 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . 0.468 HG22 ' HA ' ' A' ' 78' ' ' VAL . 5.0 m -72.25 -46.78 56.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.523 1.139 . . . . 0.0 109.248 -179.934 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . 0.422 ' CB ' ' O ' ' A' ' 78' ' ' VAL . 3.8 tt0 -65.19 -27.36 68.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.485 1.116 . . . . 0.0 110.354 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . 0.487 ' CB ' ' O ' ' A' ' 79' ' ' THR . 4.0 m -72.47 -53.3 12.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 0.0 110.03 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 5.0 mt-10 -56.04 -42.99 77.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.473 1.108 . . . . 0.0 110.279 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.11 -31.41 62.78 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.491 1.12 . . . . 0.0 109.262 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 86' ' ' CYS . . . . . 0.401 ' SG ' ' O ' ' A' ' 82' ' ' GLU . 1.3 m -62.48 -47.56 83.44 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.535 1.147 . . . . 0.0 108.282 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 2.4 m120 -65.25 -46.9 78.69 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 109.291 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 2.2 t-20 -55.08 -38.97 68.77 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.478 1.111 . . . . 0.0 109.255 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -66.29 -44.92 82.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 109.312 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 51.5 t90 -57.1 -43.15 81.96 Favored 'General case' 0 C--N 1.324 -0.506 0 N-CA-C 107.96 -1.126 . . . . 0.0 107.96 -179.96 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -62.3 -44.66 96.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.137 . . . . 0.0 109.346 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 92' ' ' PHE . . . . . 0.846 ' O ' HG22 ' A' ' 95' ' ' THR . 2.9 m-85 -59.73 -43.38 94.21 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 110.974 179.966 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 93' ' ' LEU . . . . . 0.406 ' CD2' ' OE1' ' A' ' 22' ' ' GLU . 0.4 OUTLIER -70.24 -26.99 64.1 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.521 1.138 . . . . 0.0 109.308 -179.976 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -65.35 -28.86 69.59 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.477 1.111 . . . . 0.0 110.312 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 95' ' ' THR . . . . . 0.846 HG22 ' O ' ' A' ' 92' ' ' PHE . 10.5 t -91.06 0.67 57.49 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 110.371 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 90.29 14.94 58.11 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.522 1.139 . . . . 0.0 111.046 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 9.2 tm0? -83.83 67.33 9.51 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.499 0.764 . . . . 0.0 110.282 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -75.96 149.35 82.64 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.553 1.158 . . . . 0.0 109.311 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 99' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.05 -176.5 2.92 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.545 1.813 . . . . 0.0 110.986 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 1.5 mttt -127.08 102.86 7.15 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.525 1.141 . . . . 0.0 109.279 -179.958 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -176.04 153.76 1.35 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 109.305 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 6.3 mtt-85 -176.37 109.41 0.09 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.541 1.151 . . . . 0.0 110.242 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -65.47 -66.14 0.58 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 110.004 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 18.0 p 42.34 79.94 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 0.0 110.378 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 105' ' ' ASP . . . . . . . . . . . . . 3.2 t0 -150.66 -54.47 0.15 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.462 1.101 . . . . 0.0 109.341 179.949 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 106' ' ' GLN . . . . . . . . . . . . . 3.2 tt0 -56.64 148.78 19.1 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 0.0 110.312 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -145.22 121.2 10.69 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.45 1.094 . . . . 0.0 110.283 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 2.9 m . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.129 . . . . 0.0 110.027 179.974 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 CA-C-O 120.491 0.186 . . . . 0.0 111.009 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 34.5 m -108.78 141.95 22.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 109.321 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER 66.38 130.32 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.112 . . . . 0.0 109.3 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 7.6 mp 51.21 96.54 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.525 1.141 . . . . 0.0 109.331 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 143.31 -108.73 0.52 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.468 1.105 . . . . 0.0 111.016 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -53.17 -34.81 58.49 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.532 0.783 . . . . 0.0 109.333 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 82.6 p -66.24 -49.93 65.51 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.474 1.109 . . . . 0.0 109.979 -179.96 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -57.02 -43.83 82.23 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 0.0 110.302 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.409 ' O ' HG22 ' A' ' 13' ' ' VAL . 54.0 t -66.19 -37.09 78.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.465 1.103 . . . . 0.0 109.329 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . 0.501 ' O ' ' HB2' ' A' ' 14' ' ' ALA . 3.4 m-20 -66.74 -31.5 72.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 1.123 . . . . 0.0 109.297 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 9.0 t0 -74.09 -42.81 59.53 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.442 1.089 . . . . 0.0 109.333 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -60.11 -50.3 74.24 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.128 . . . . 0.0 109.357 179.956 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.409 HG22 ' O ' ' A' ' 9' ' ' VAL . 28.5 m -66.57 -40.66 86.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.51 1.131 . . . . 0.0 109.254 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.501 ' HB2' ' O ' ' A' ' 10' ' ' ASP . . . -54.21 -41.99 69.26 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.122 . . . . 0.0 109.269 -179.954 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -62.42 -28.05 69.52 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.129 . . . . 0.0 109.309 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -86.43 -36.76 18.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.113 . . . . 0.0 109.292 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -116.66 93.61 41.27 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 109.581 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.94 167.4 27.14 Favored 'Trans proline' 0 C--N 1.361 1.194 0 O-C-N 124.505 1.792 . . . . 0.0 111.036 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 144.84 -77.0 0.28 Allowed Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.46 1.1 . . . . 0.0 111.009 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.463 ' HB3' ' CG ' ' A' ' 94' ' ' GLU . 4.1 mm? -84.55 -48.36 9.63 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 0.757 . . . . 0.0 109.35 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' GLY . . . . . 0.41 ' HA2' ' NE1' ' A' ' 90' ' ' TRP . . . -57.07 -48.28 80.83 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.506 1.129 . . . . 0.0 111.007 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 1.2 mm-40 -59.58 -49.01 79.43 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.482 0.754 . . . . 0.0 110.3 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 1.6 m-85 -55.94 -47.15 78.09 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.488 1.118 . . . . 0.0 110.974 -179.958 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -61.17 -50.55 72.7 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.538 1.149 . . . . 0.0 109.288 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . 0.404 ' O ' ' CB ' ' A' ' 29' ' ' HIS . . . -55.79 -38.38 69.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.107 . . . . 0.0 109.312 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 1.7 t -70.38 -29.15 65.73 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.496 1.122 . . . . 0.0 108.264 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -70.59 -60.11 2.45 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.135 . . . . 0.0 110.262 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 20.2 t -61.47 -32.93 72.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 110.0 -179.951 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . 0.404 ' CB ' ' O ' ' A' ' 25' ' ' ALA . 5.5 t-80 -64.73 -46.79 80.75 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 109.628 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -59.01 -52.02 67.54 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.445 1.091 . . . . 0.0 109.298 179.963 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 21.0 t80 -54.97 -53.32 57.16 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.491 1.12 . . . . 0.0 111.008 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 32' ' ' MET . . . . . . . . . . . . . 3.7 ttp -59.01 -38.1 78.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.132 . . . . 0.0 110.987 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -57.7 -49.24 77.17 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.104 . . . . 0.0 109.324 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -60.12 -47.74 89.54 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.473 1.108 . . . . 0.0 111.014 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . 0.632 ' O ' HG23 ' A' ' 39' ' ' VAL . 79.4 t -60.05 -33.11 51.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.48 0.753 . . . . 0.0 109.305 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -66.54 -47.97 71.18 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 0.0 110.992 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 5.1 m -60.89 -38.74 86.71 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 110.375 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 7.2 t80 -69.06 -51.77 35.47 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 110.995 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.703 ' O ' HG22 ' A' ' 42' ' ' THR . 69.7 t -58.88 -29.89 41.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.481 1.113 . . . . 0.0 109.263 -179.948 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 40' ' ' THR . . . . . 0.441 HG22 ' O ' ' A' ' 40' ' ' THR . 24.0 m -80.0 4.32 17.36 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.506 1.129 . . . . 0.0 110.374 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -87.64 13.01 61.65 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.473 1.108 . . . . 0.0 110.996 -179.964 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 42' ' ' THR . . . . . 0.703 HG22 ' O ' ' A' ' 39' ' ' VAL . 7.5 t -118.64 55.75 0.91 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 0.772 . . . . 0.0 110.428 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -72.14 -31.02 64.41 Favored Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.495 1.122 . . . . 0.0 111.03 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 44' ' ' MET . . . . . 0.418 ' HG3' ' N ' ' A' ' 45' ' ' ALA . 2.4 ptt? -45.2 -32.76 2.0 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.549 0.794 . . . . 0.0 111.0 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . 0.418 ' N ' ' HG3' ' A' ' 44' ' ' MET . . . -66.96 -46.78 73.64 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.476 1.11 . . . . 0.0 109.253 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . 0.413 ' O ' ' CG ' ' A' ' 49' ' ' GLN . 9.9 t80 -59.93 -41.56 92.04 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.127 . . . . 0.0 111.011 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -66.86 -40.66 93.67 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.503 1.127 . . . . 0.0 111.019 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 1.8 tt -58.86 -49.31 78.23 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.541 0.789 . . . . 0.0 109.306 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 49' ' ' GLN . . . . . 0.675 HE22 HD13 ' A' ' 64' ' ' LEU . 11.0 pt20 -66.65 -31.72 72.58 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.492 1.12 . . . . 0.0 110.291 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 6.4 ttt -67.42 -42.4 83.28 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 0.0 110.964 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 42.7 t80 -67.78 -48.97 64.84 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 110.981 -179.953 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 52' ' ' ILE . . . . . 0.515 HG22 ' HA ' ' A' ' 49' ' ' GLN . 3.0 tt -66.75 -32.23 57.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.533 1.146 . . . . 0.0 109.303 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 53' ' ' GLN . . . . . 0.444 ' CB ' ' O ' ' A' ' 49' ' ' GLN . 1.1 tt0 -70.62 -34.6 72.28 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.535 1.147 . . . . 0.0 110.312 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 8.8 ttt180 -59.34 -15.07 14.04 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.456 1.097 . . . . 0.0 110.293 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -87.76 -12.2 45.84 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.114 . . . . 0.0 109.279 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 56' ' ' PHE . . . . . . . . . . . . . 5.5 m-85 -98.71 145.18 29.48 Favored Pre-proline 0 C--N 1.324 -0.52 0 O-C-N 124.516 1.135 . . . . 0.0 110.98 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 -3.08 13.4 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.533 1.807 . . . . 0.0 111.036 179.937 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 58' ' ' TYR . . . . . . . . . . . . . 5.4 m-85 -94.32 150.61 38.53 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.539 1.149 . . . . 0.0 111.029 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 59' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 -32.11 5.67 Favored 'Trans proline' 0 C--N 1.359 1.102 0 O-C-N 124.511 1.795 . . . . 0.0 111.026 179.959 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -112.03 143.27 43.3 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.452 1.095 . . . . 0.0 109.304 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 61' ' ' GLN . . . . . 0.449 ' O ' ' N ' ' A' ' 65' ' ' LEU . 16.2 tp60 -87.96 157.35 18.96 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.524 1.14 . . . . 0.0 110.334 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 62' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -66.79 -34.15 77.18 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 108.015 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 63' ' ' SER . . . . . 0.556 ' O ' HG12 ' A' ' 66' ' ' VAL . 81.1 p -70.77 -46.48 62.83 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.14 . . . . 0.0 110.007 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 64' ' ' LEU . . . . . 0.675 HD13 HE22 ' A' ' 49' ' ' GLN . 65.0 tp -73.32 -29.85 62.96 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.522 1.139 . . . . 0.0 109.313 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 65' ' ' LEU . . . . . 0.449 ' N ' ' O ' ' A' ' 61' ' ' GLN . 58.4 tp -68.46 -43.81 76.23 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 109.326 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 66' ' ' VAL . . . . . 0.588 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 7.0 p -72.22 -33.22 45.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.484 1.115 . . . . 0.0 109.281 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.22 -29.82 63.06 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.538 1.149 . . . . 0.0 109.273 -179.946 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 68' ' ' VAL . . . . . 0.535 HG23 ' O ' ' A' ' 64' ' ' LEU . 6.3 t -77.92 -52.75 15.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.454 1.096 . . . . 0.0 109.296 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 76.7 t -62.86 -50.49 79.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.434 1.084 . . . . 0.0 109.237 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . 0.588 ' HB3' ' O ' ' A' ' 66' ' ' VAL . . . -68.03 -33.55 74.8 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.539 1.149 . . . . 0.0 109.369 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 71' ' ' GLY . . . . . 0.485 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -67.63 -36.05 87.17 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.52 1.138 . . . . 0.0 111.025 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -70.86 -52.87 17.62 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.472 0.748 . . . . 0.0 110.003 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 72.9 t -59.98 -52.08 65.32 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.482 1.114 . . . . 0.0 109.281 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 74' ' ' VAL . . . . . 0.461 HG23 ' O ' ' A' ' 70' ' ' ALA . 68.0 t -61.31 -31.88 51.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.479 1.112 . . . . 0.0 109.269 -179.961 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 75' ' ' SER . . . . . 0.489 ' O ' ' CB ' ' A' ' 79' ' ' THR . 2.6 m -66.14 -42.1 89.55 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 110.004 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 1.8 t80 -64.72 -51.15 63.91 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.529 1.143 . . . . 0.0 110.976 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -62.04 -48.97 79.71 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.489 1.118 . . . . 0.0 111.019 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 78' ' ' VAL . . . . . 0.564 ' HA ' HG12 ' A' ' 81' ' ' VAL . 1.1 p -65.64 -25.24 36.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.545 0.791 . . . . 0.0 109.305 179.955 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 79' ' ' THR . . . . . 0.489 ' CB ' ' O ' ' A' ' 75' ' ' SER . 1.4 m -74.85 -36.28 62.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 110.38 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 6.5 mtt180 -71.12 -44.22 66.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.55 1.156 . . . . 0.0 110.312 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . 0.564 HG12 ' HA ' ' A' ' 78' ' ' VAL . 14.8 p -69.64 -37.96 75.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.114 . . . . 0.0 109.336 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . 0.503 ' O ' ' CB ' ' A' ' 86' ' ' CYS . 76.3 mt-10 -70.62 -30.79 67.54 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.478 1.111 . . . . 0.0 110.31 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 17.4 t -71.4 -45.54 62.53 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.46 1.1 . . . . 0.0 109.967 179.978 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 2.1 tm-20 -62.48 -49.97 73.27 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.463 1.102 . . . . 0.0 110.283 -179.963 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 2.5 tptp -67.27 -35.64 79.93 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 109.291 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 86' ' ' CYS . . . . . 0.503 ' CB ' ' O ' ' A' ' 82' ' ' GLU . 10.8 t -63.82 -41.56 97.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.456 1.098 . . . . 0.0 108.306 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 1.9 m-20 -63.23 -48.41 78.35 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 109.272 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 1.6 t-20 -59.39 -42.21 91.19 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 0.0 109.279 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -60.24 -43.1 96.38 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.519 1.137 . . . . 0.0 109.322 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 90' ' ' TRP . . . . . 0.41 ' NE1' ' HA2' ' A' ' 21' ' ' GLY . 2.6 t90 -59.1 -41.99 89.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 0.0 108.014 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -59.19 -45.87 89.91 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 0.0 109.32 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 4.8 m-85 -61.37 -50.97 70.75 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 1.142 . . . . 0.0 111.023 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -55.53 -44.94 77.17 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.535 1.147 . . . . 0.0 109.239 -179.962 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 94' ' ' GLU . . . . . 0.463 ' CG ' ' HB3' ' A' ' 20' ' ' LEU . 1.0 OUTLIER -55.74 -21.95 21.45 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.144 . . . . 0.0 110.274 -179.952 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 5.0 m -96.46 -18.51 19.82 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.555 1.16 . . . . 0.0 110.387 -179.961 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 103.49 17.71 16.62 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.507 1.129 . . . . 0.0 111.017 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 2.4 mm-40 -102.21 71.35 1.24 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 0.759 . . . . 0.0 110.303 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -78.58 149.36 74.76 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.451 1.094 . . . . 0.0 109.307 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 99' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 -57.19 0.06 OUTLIER 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.49 1.784 . . . . 0.0 110.976 -179.964 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 4.6 tttp -169.68 -75.35 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.287 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 12.1 t0 65.77 143.41 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.464 1.103 . . . . 0.0 109.285 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 176.98 117.12 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.442 1.089 . . . . 0.0 110.314 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 80.2 p -174.76 157.02 2.41 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.556 1.16 . . . . 0.0 109.962 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -146.37 102.12 3.56 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.479 1.112 . . . . 0.0 110.423 179.969 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 105' ' ' ASP . . . . . . . . . . . . . 13.9 t70 -173.03 168.11 4.88 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.502 1.126 . . . . 0.0 109.268 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 106' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -177.58 142.48 0.32 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.521 1.138 . . . . 0.0 110.3 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 2.9 ttp180 -143.39 132.75 23.34 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.467 1.105 . . . . 0.0 110.288 -179.966 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.554 1.159 . . . . 0.0 109.997 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 2.1 ptp . . . . . 0 N--CA 1.452 -0.331 0 CA-C-O 120.514 0.197 . . . . 0.0 110.991 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 35.7 t -132.81 124.99 51.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.48 1.113 . . . . 0.0 109.315 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 3.3 t-20 61.93 118.5 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 0.0 109.351 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 77.8 122.42 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.552 1.158 . . . . 0.0 109.25 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . 0.415 ' O ' HG23 ' A' ' 9' ' ' VAL . . . -155.41 -158.07 8.57 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.466 1.104 . . . . 0.0 110.953 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.456 HD13 ' HA ' ' A' ' 6' ' ' LEU . 0.2 OUTLIER -83.37 -36.47 24.31 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.478 0.752 . . . . 0.0 109.315 -179.991 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 26.5 m -65.94 -49.58 67.43 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.473 1.108 . . . . 0.0 110.053 179.933 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -58.04 -40.04 79.9 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 110.32 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.415 HG23 ' O ' ' A' ' 5' ' ' GLY . 6.2 t -62.84 -46.95 95.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.116 . . . . 0.0 109.279 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 50.4 m-20 -62.56 -36.76 83.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.312 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 25.9 t0 -63.9 -44.26 93.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 109.28 -179.946 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -59.25 -49.61 77.18 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.522 1.139 . . . . 0.0 109.243 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 86.5 t -56.98 -41.92 78.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.134 . . . . 0.0 109.301 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -62.0 -43.42 98.87 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.141 . . . . 0.0 109.284 179.963 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -67.25 -13.25 61.81 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 0.0 109.277 -179.929 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.98 -35.86 31.49 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.527 1.142 . . . . 0.0 109.315 179.947 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -132.15 71.31 79.94 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.118 . . . . 0.0 109.599 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 -37.98 1.78 Allowed 'Trans proline' 0 C--N 1.359 1.124 0 O-C-N 124.522 1.801 . . . . 0.0 111.007 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 166.51 135.54 1.87 Allowed Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.5 1.125 . . . . 0.0 111.001 179.987 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.908 HD23 ' HA ' ' A' ' 94' ' ' GLU . 10.1 tp -50.8 -42.06 57.83 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.466 0.745 . . . . 0.0 109.326 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -66.73 -42.26 93.29 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.583 1.177 . . . . 0.0 110.963 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -65.3 -43.73 90.15 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 0.767 . . . . 0.0 110.299 179.975 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 75.5 t80 -60.16 -48.03 83.42 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.555 1.16 . . . . 0.0 110.986 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -60.07 -42.09 93.8 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.135 . . . . 0.0 109.327 179.961 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . 0.552 ' HB2' ' CD2' ' A' ' 90' ' ' TRP . . . -62.06 -41.33 98.03 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.48 1.112 . . . . 0.0 109.28 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 1.8 t -66.86 -29.07 68.88 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 108.304 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 2.9 tt0 -68.16 -55.45 12.3 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.41 1.069 . . . . 0.0 110.298 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -58.61 -37.07 75.08 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.13 . . . . 0.0 110.006 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -65.75 -43.62 88.4 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.502 1.126 . . . . 0.0 109.591 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -56.97 -50.23 73.31 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 109.284 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 4.6 t80 -58.86 -47.86 83.42 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.55 1.156 . . . . 0.0 110.962 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 32' ' ' MET . . . . . 0.471 ' HA ' HG12 ' A' ' 35' ' ' VAL . 0.0 OUTLIER -62.48 -27.29 69.03 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.508 1.13 . . . . 0.0 111.006 -179.995 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 15.3 mttt -71.56 -48.97 45.04 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.422 1.076 . . . . 0.0 109.322 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -58.16 -51.36 58.91 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.497 1.123 . . . . 0.0 111.009 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . 0.471 HG12 ' HA ' ' A' ' 32' ' ' MET . 14.9 p -60.12 -42.65 90.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.533 0.784 . . . . 0.0 109.356 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 35.7 t80 -57.76 -44.66 86.28 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.479 1.112 . . . . 0.0 110.988 179.949 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 11.0 m -66.93 -33.88 76.54 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.477 1.111 . . . . 0.0 110.41 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 1.7 t80 -67.78 -51.62 46.82 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.532 1.145 . . . . 0.0 111.035 -180.0 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.409 ' O ' ' N ' ' A' ' 42' ' ' THR . 12.2 p -66.0 -29.84 48.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.498 1.123 . . . . 0.0 109.291 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -51.44 -21.05 2.09 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 0.0 110.406 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -84.78 12.83 55.9 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.462 1.101 . . . . 0.0 110.997 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 42' ' ' THR . . . . . 0.409 ' N ' ' O ' ' A' ' 39' ' ' VAL . 27.9 m -80.44 73.03 7.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.438 0.728 . . . . 0.0 110.383 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -72.02 -20.37 78.9 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.548 1.155 . . . . 0.0 111.031 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -47.55 -34.91 8.24 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.52 0.777 . . . . 0.0 110.998 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -59.62 -50.27 74.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.458 1.099 . . . . 0.0 109.331 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 2.5 m-85 -60.58 -47.97 83.86 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 110.987 179.959 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -50.14 -52.19 27.92 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.549 1.156 . . . . 0.0 111.057 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 1.1 mm? -61.46 -39.96 92.76 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.482 0.754 . . . . 0.0 109.332 179.941 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 49' ' ' GLN . . . . . 0.421 ' HA ' HG22 ' A' ' 52' ' ' ILE . 0.2 OUTLIER -59.43 -31.99 69.79 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.451 1.094 . . . . 0.0 110.317 180.0 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -76.38 -44.67 35.28 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.551 1.157 . . . . 0.0 110.973 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 36.0 t80 -65.17 -36.41 84.12 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.523 1.139 . . . . 0.0 110.992 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 52' ' ' ILE . . . . . 0.421 HG22 ' HA ' ' A' ' 49' ' ' GLN . 18.7 tt -74.07 -48.19 38.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.121 . . . . 0.0 109.277 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 53' ' ' GLN . . . . . 0.4 ' N ' HG23 ' A' ' 52' ' ' ILE . 0.3 OUTLIER -67.93 -18.47 64.77 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.516 1.135 . . . . 0.0 110.268 -179.936 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 9.1 ttt180 -60.42 -18.61 52.07 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.521 1.138 . . . . 0.0 110.279 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -105.12 -12.71 16.0 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.477 1.11 . . . . 0.0 109.284 -179.972 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 56' ' ' PHE . . . . . 0.563 ' CD2' ' HD2' ' A' ' 57' ' ' PRO . 0.2 OUTLIER -100.36 145.55 30.47 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.5 1.125 . . . . 0.0 110.984 -179.989 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 57' ' ' PRO . . . . . 0.563 ' HD2' ' CD2' ' A' ' 56' ' ' PHE . 18.4 Cg_endo -75.01 -1.9 11.84 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.494 1.787 . . . . 0.0 111.011 179.963 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 58' ' ' TYR . . . . . . . . . . . . . 45.5 m-85 -113.74 162.36 23.02 Favored Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.47 1.106 . . . . 0.0 110.988 -179.956 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 59' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 -41.72 0.62 Allowed 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.518 1.799 . . . . 0.0 111.034 179.943 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 2.7 mt -114.04 143.12 45.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.123 . . . . 0.0 109.335 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 61' ' ' GLN . . . . . 0.438 ' N ' ' CD ' ' A' ' 61' ' ' GLN . 3.0 mp0 -88.94 150.15 22.97 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 1.126 . . . . 0.0 110.307 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 62' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -52.59 -27.31 16.34 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.139 . . . . 0.0 108.015 -179.981 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 63' ' ' SER . . . . . 0.622 ' O ' HG12 ' A' ' 66' ' ' VAL . 0.5 OUTLIER -69.81 -52.14 27.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.107 . . . . 0.0 109.974 -179.952 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 64' ' ' LEU . . . . . 0.549 ' O ' HG23 ' A' ' 68' ' ' VAL . 3.8 mm? -71.49 -29.74 65.16 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.135 . . . . 0.0 109.333 179.963 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.51 -43.51 80.68 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.433 1.083 . . . . 0.0 109.292 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 66' ' ' VAL . . . . . 0.627 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 9.8 p -72.46 -32.55 42.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.544 1.153 . . . . 0.0 109.302 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.1 -30.38 63.61 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.43 1.081 . . . . 0.0 109.294 -179.973 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 68' ' ' VAL . . . . . 0.549 HG23 ' O ' ' A' ' 64' ' ' LEU . 13.7 t -78.25 -53.11 14.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 109.276 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 35.0 t -62.15 -50.44 80.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 0.0 109.317 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . 0.635 ' O ' HG23 ' A' ' 74' ' ' VAL . . . -69.65 -31.42 69.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.114 . . . . 0.0 109.312 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . -64.29 -47.33 85.82 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.504 1.127 . . . . 0.0 110.997 179.968 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -66.16 -53.2 40.48 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.519 0.776 . . . . 0.0 109.976 -179.937 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 30.4 t -55.49 -44.02 74.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.447 1.092 . . . . 0.0 109.299 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 74' ' ' VAL . . . . . 0.635 HG23 ' O ' ' A' ' 70' ' ' ALA . 31.8 t -65.52 -32.53 58.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.491 1.119 . . . . 0.0 109.31 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 75' ' ' SER . . . . . 0.489 ' O ' ' CB ' ' A' ' 79' ' ' THR . 0.4 OUTLIER -65.89 -41.98 90.85 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.526 1.141 . . . . 0.0 109.996 179.986 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 1.4 t80 -65.31 -51.0 63.51 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.121 . . . . 0.0 111.015 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -62.4 -48.25 83.58 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.537 1.148 . . . . 0.0 111.006 179.974 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 78' ' ' VAL . . . . . 0.517 ' HA ' HG22 ' A' ' 81' ' ' VAL . 35.4 t -66.05 -25.69 36.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.484 0.755 . . . . 0.0 109.333 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 79' ' ' THR . . . . . 0.489 ' CB ' ' O ' ' A' ' 75' ' ' SER . 1.5 m -74.92 -36.05 62.17 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.134 . . . . 0.0 110.373 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 2.6 mtt85 -70.61 -44.47 67.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.446 1.091 . . . . 0.0 110.321 -179.978 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . 0.517 HG22 ' HA ' ' A' ' 78' ' ' VAL . 9.2 m -73.34 -44.57 54.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.454 1.096 . . . . 0.0 109.329 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . 0.507 ' CB ' ' O ' ' A' ' 78' ' ' VAL . 0.4 OUTLIER -65.95 -30.56 71.15 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.107 . . . . 0.0 110.254 -179.971 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . 0.483 ' CB ' ' O ' ' A' ' 79' ' ' THR . 7.3 m -72.26 -47.66 48.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.553 1.158 . . . . 0.0 109.998 -179.954 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -58.15 -44.86 88.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.133 . . . . 0.0 110.278 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 4.9 mttp -73.25 -36.85 66.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 0.0 109.302 -179.945 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 86' ' ' CYS . . . . . 0.548 ' O ' ' CD1' ' A' ' 90' ' ' TRP . 1.7 m -59.13 -42.38 90.49 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.484 1.115 . . . . 0.0 108.271 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 87' ' ' ASN . . . . . 0.494 ' HA ' ' CE3' ' A' ' 90' ' ' TRP . 4.8 t30 -67.68 -49.08 64.61 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.11 . . . . 0.0 109.345 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 1.8 t-20 -54.04 -39.29 66.06 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 109.307 179.954 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -65.68 -46.32 79.53 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.529 1.143 . . . . 0.0 109.329 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 90' ' ' TRP . . . . . 0.552 ' CD2' ' HB2' ' A' ' 25' ' ' ALA . 22.9 m0 -57.02 -42.98 81.38 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.484 1.115 . . . . 0.0 108.018 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -58.34 -48.01 81.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.484 1.115 . . . . 0.0 109.337 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 8.5 m-85 -58.34 -47.61 83.2 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.139 . . . . 0.0 110.983 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -56.08 -39.68 72.47 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.436 1.085 . . . . 0.0 109.299 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 94' ' ' GLU . . . . . 0.908 ' HA ' HD23 ' A' ' 20' ' ' LEU . 2.9 tt0 -58.69 -33.21 69.9 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 110.339 179.971 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 14.6 m -90.46 -19.27 24.07 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.477 1.111 . . . . 0.0 110.455 179.948 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 86.82 15.3 63.46 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.483 1.114 . . . . 0.0 110.981 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -109.96 74.74 0.9 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 0.772 . . . . 0.0 110.304 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 98' ' ' LEU . . . . . 0.749 HD12 ' O ' ' A' ' 99' ' ' PRO . 1.0 OUTLIER -59.92 149.31 73.91 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.545 1.153 . . . . 0.0 109.308 -179.993 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 99' ' ' PRO . . . . . 0.749 ' O ' HD12 ' A' ' 98' ' ' LEU . 18.4 Cg_endo -74.91 -165.84 0.31 Allowed 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.476 1.777 . . . . 0.0 111.063 179.952 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 2.2 tttp -130.79 59.28 1.67 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.523 1.139 . . . . 0.0 109.282 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 26.1 m-20 -99.34 175.32 5.91 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.432 1.083 . . . . 0.0 109.289 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -114.59 171.88 7.36 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.495 1.122 . . . . 0.0 110.267 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 11.1 p -140.42 152.33 45.62 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.491 1.119 . . . . 0.0 109.963 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 29.4 m -111.17 151.58 28.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.45 1.094 . . . . 0.0 110.412 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 105' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -92.54 162.44 14.2 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.477 1.111 . . . . 0.0 109.317 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 106' ' ' GLN . . . . . . . . . . . . . 8.0 tt0 -173.81 120.34 0.3 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.54 1.15 . . . . 0.0 110.304 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -85.97 -59.75 2.21 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.515 1.134 . . . . 0.0 110.306 179.953 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.5 0 O-C-N 124.524 1.14 . . . . 0.0 110.049 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 14.8 mmm . . . . . 0 N--CA 1.452 -0.342 0 CA-C-O 120.494 0.188 . . . . 0.0 111.026 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 34.2 m -112.13 144.56 19.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.504 1.128 . . . . 0.0 109.311 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 1.2 m-20 -126.66 101.41 6.63 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.482 1.114 . . . . 0.0 109.328 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.663 HD12 ' HB2' ' A' ' 6' ' ' LEU . 0.2 OUTLIER -157.59 116.13 3.19 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.482 1.114 . . . . 0.0 109.324 -179.974 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . 0.617 ' O ' HG23 ' A' ' 9' ' ' VAL . . . -89.41 57.51 3.87 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.532 1.145 . . . . 0.0 111.025 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.663 ' HB2' HD12 ' A' ' 4' ' ' LEU . 0.2 OUTLIER -86.9 -44.79 11.39 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.52 0.776 . . . . 0.0 109.287 -179.979 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -63.22 -45.36 91.98 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.522 1.139 . . . . 0.0 110.042 179.956 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 4.6 mtt-85 -58.11 -41.83 84.39 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 0.0 110.305 179.974 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.617 HG23 ' O ' ' A' ' 5' ' ' GLY . 54.1 t -66.5 -37.62 79.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 0.0 109.315 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . 0.475 ' O ' ' HB2' ' A' ' 14' ' ' ALA . 0.6 OUTLIER -67.02 -31.53 72.13 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.467 1.104 . . . . 0.0 109.308 180.0 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 51.9 m-20 -76.28 -35.99 58.61 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 0.0 109.289 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -67.68 -50.92 55.22 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 0.0 109.257 -179.955 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.561 HG12 ' O ' ' A' ' 9' ' ' VAL . 11.6 p -65.16 -36.08 76.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.115 . . . . 0.0 109.272 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.475 ' HB2' ' O ' ' A' ' 10' ' ' ASP . . . -62.66 -40.19 96.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 109.3 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . 0.485 ' HB2' ' HA3' ' A' ' 96' ' ' GLY . . . -70.59 -11.53 60.99 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.118 . . . . 0.0 109.301 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -81.75 -27.74 33.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 0.0 109.32 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -119.65 79.38 22.54 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 109.576 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 -172.14 1.18 Allowed 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.55 1.816 . . . . 0.0 111.017 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 154.77 94.21 0.1 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.527 1.142 . . . . 0.0 110.987 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.527 HD23 ' H ' ' A' ' 20' ' ' LEU . 0.5 OUTLIER -55.13 -25.18 30.15 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.491 0.759 . . . . 0.0 109.255 -179.968 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -63.87 -51.54 52.72 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.496 1.123 . . . . 0.0 110.999 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 1.9 tt0 -63.61 -33.82 76.45 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.539 0.787 . . . . 0.0 110.32 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' TYR . . . . . 0.567 ' CD1' ' HG ' ' A' ' 93' ' ' LEU . 0.4 OUTLIER -70.03 -43.59 70.98 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.467 1.104 . . . . 0.0 111.015 179.979 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -60.74 -47.54 85.82 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.544 1.152 . . . . 0.0 109.309 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.93 -47.57 84.56 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.435 1.085 . . . . 0.0 109.307 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -62.29 -29.01 70.12 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.498 1.124 . . . . 0.0 108.351 179.947 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 5.6 tt0 -71.68 -38.75 70.58 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.486 1.116 . . . . 0.0 110.258 -179.963 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 40.2 t -66.62 -42.84 86.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.11 . . . . 0.0 110.005 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 2.1 m170 -63.46 -49.01 75.32 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.517 1.136 . . . . 0.0 109.602 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -56.6 -52.12 66.06 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.506 1.129 . . . . 0.0 109.257 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 31' ' ' PHE . . . . . 0.813 ' O ' HG23 ' A' ' 35' ' ' VAL . 2.4 m-85 -56.39 -43.24 79.08 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.462 1.101 . . . . 0.0 110.962 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 32' ' ' MET . . . . . . . . . . . . . 13.3 ttt -57.92 -50.54 73.0 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.146 . . . . 0.0 111.008 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 30.6 tttt -55.0 -49.03 72.52 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.479 1.112 . . . . 0.0 109.273 -179.967 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -60.97 -38.67 95.88 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.501 1.125 . . . . 0.0 110.99 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . 0.885 ' O ' HG23 ' A' ' 39' ' ' VAL . 76.4 t -63.83 -37.68 80.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.538 0.787 . . . . 0.0 109.273 -179.968 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 12.5 t80 -65.91 -48.12 72.5 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.536 1.147 . . . . 0.0 111.042 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 17.6 m -60.0 -38.64 83.22 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.468 1.105 . . . . 0.0 110.414 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 3.7 m-85 -74.19 -37.18 64.0 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.112 . . . . 0.0 110.977 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.885 HG23 ' O ' ' A' ' 35' ' ' VAL . 24.7 t -58.18 -49.44 81.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 109.303 -179.966 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 1.4 p -53.7 -97.3 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.541 1.151 . . . . 0.0 110.443 179.969 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . 59.58 13.73 25.15 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.455 1.097 . . . . 0.0 111.033 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 86.8 m 67.25 63.45 0.44 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.562 0.801 . . . . 0.0 110.377 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . 0.447 ' O ' ' N ' ' A' ' 46' ' ' PHE . . . -51.84 -20.15 5.82 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.493 1.121 . . . . 0.0 111.001 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 44' ' ' MET . . . . . 0.418 ' C ' ' O ' ' A' ' 43' ' ' GLY . 0.0 OUTLIER -36.64 -48.65 0.72 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.52 0.776 . . . . 0.0 110.978 -179.965 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -56.77 -50.68 71.57 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.475 1.11 . . . . 0.0 109.287 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . 0.447 ' N ' ' O ' ' A' ' 43' ' ' GLY . 12.0 m-85 -61.33 -32.07 71.94 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.482 1.114 . . . . 0.0 110.994 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -62.93 -53.91 37.21 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.478 1.111 . . . . 0.0 111.007 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -59.83 -49.03 79.29 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.461 0.742 . . . . 0.0 109.224 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -56.95 -40.6 76.72 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.532 1.145 . . . . 0.0 110.324 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 10.5 mtm -65.45 -43.86 89.08 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.533 1.146 . . . . 0.0 111.023 179.976 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 51' ' ' PHE . . . . . 0.404 ' CD1' ' C ' ' A' ' 51' ' ' PHE . 7.8 t80 -57.64 -46.88 83.59 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.111 . . . . 0.0 110.991 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -74.0 -28.01 23.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 0.0 109.32 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 63.5 mm-40 -76.97 -17.77 58.67 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 0.0 110.288 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 2.4 ttt85 -74.47 -1.9 23.26 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 0.0 110.289 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 10.7 tttt -82.86 -4.52 58.19 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.447 1.092 . . . . 0.0 109.313 179.972 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 56' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -84.27 145.54 45.89 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.111 . . . . 0.0 110.977 -179.964 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 0.57 8.74 Favored 'Trans proline' 0 C--N 1.359 1.116 0 O-C-N 124.514 1.797 . . . . 0.0 111.047 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 58' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -89.97 153.29 47.12 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 111.06 179.959 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 59' ' ' PRO . . . . . 0.433 ' HG2' HD23 ' A' ' 60' ' ' LEU . 18.3 Cg_endo -75.06 -53.52 0.1 OUTLIER 'Trans proline' 0 C--N 1.359 1.119 0 O-C-N 124.546 1.814 . . . . 0.0 111.002 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . 0.433 HD23 ' HG2' ' A' ' 59' ' ' PRO . 0.3 OUTLIER -80.05 143.15 34.27 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.494 1.121 . . . . 0.0 109.309 -179.995 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 61' ' ' GLN . . . . . 0.484 ' O ' ' CB ' ' A' ' 65' ' ' LEU . 0.3 OUTLIER -90.15 157.53 17.7 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.542 1.152 . . . . 0.0 110.317 -179.995 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 62' ' ' TRP . . . . . . . . . . . . . 1.2 t90 -70.06 -37.5 75.54 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 1.137 . . . . 0.0 108.037 179.938 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 63' ' ' SER . . . . . 0.404 ' O ' HG12 ' A' ' 66' ' ' VAL . 0.5 OUTLIER -68.28 -45.38 73.22 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.524 1.14 . . . . 0.0 109.998 -179.995 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 64' ' ' LEU . . . . . 0.819 ' O ' HG23 ' A' ' 68' ' ' VAL . 0.2 OUTLIER -74.05 -30.31 62.33 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 0.0 109.33 179.952 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 65' ' ' LEU . . . . . 0.484 ' CB ' ' O ' ' A' ' 61' ' ' GLN . 36.6 tp -70.16 -43.22 71.3 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.541 1.151 . . . . 0.0 109.348 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 66' ' ' VAL . . . . . 0.617 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 0.3 OUTLIER -72.39 -32.38 42.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.124 . . . . 0.0 109.321 179.982 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.1 -30.02 63.35 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 0.0 109.281 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 68' ' ' VAL . . . . . 0.819 HG23 ' O ' ' A' ' 64' ' ' LEU . 42.7 t -78.47 -53.09 14.52 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.489 1.118 . . . . 0.0 109.268 -179.966 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 69' ' ' VAL . . . . . 0.44 HG23 ' O ' ' A' ' 65' ' ' LEU . 95.0 t -62.17 -50.37 80.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.506 1.129 . . . . 0.0 109.306 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . 0.617 ' HB3' ' O ' ' A' ' 66' ' ' VAL . . . -68.96 -33.84 74.36 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.127 . . . . 0.0 109.259 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 71' ' ' GLY . . . . . 0.503 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -65.86 -37.13 93.03 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.502 1.126 . . . . 0.0 111.022 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -71.64 -53.23 14.29 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.481 0.754 . . . . 0.0 110.015 -179.953 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 54.9 t -56.69 -51.89 60.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.536 1.147 . . . . 0.0 109.28 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 74' ' ' VAL . . . . . 0.525 ' O ' HG23 ' A' ' 78' ' ' VAL . 42.7 t -64.7 -30.28 49.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.46 1.1 . . . . 0.0 109.314 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 75' ' ' SER . . . . . 0.503 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 2.0 t -66.03 -44.69 83.93 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.538 1.149 . . . . 0.0 109.988 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 3.3 m-85 -64.82 -51.63 61.1 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.517 1.136 . . . . 0.0 110.986 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -61.39 -49.17 80.15 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.468 1.105 . . . . 0.0 110.966 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 78' ' ' VAL . . . . . 0.525 HG23 ' O ' ' A' ' 74' ' ' VAL . 72.4 t -65.24 -28.1 43.72 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.464 0.744 . . . . 0.0 109.295 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 79' ' ' THR . . . . . 0.484 ' O ' ' CB ' ' A' ' 83' ' ' SER . 1.4 m -71.58 -36.0 70.74 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.546 1.154 . . . . 0.0 110.375 -179.963 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 48.1 mtt-85 -71.16 -44.25 65.89 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.49 1.119 . . . . 0.0 110.285 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 77.0 t -68.99 -49.5 62.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.522 1.139 . . . . 0.0 109.343 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 4.4 mt-10 -63.55 -35.87 81.9 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.117 . . . . 0.0 110.287 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . 0.484 ' CB ' ' O ' ' A' ' 79' ' ' THR . 4.0 m -61.99 -52.8 62.54 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.119 . . . . 0.0 109.995 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -56.86 -42.52 79.89 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 0.0 110.283 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 1.8 tttp -67.79 -33.41 74.76 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.123 . . . . 0.0 109.335 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -67.45 -42.81 82.47 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 0.0 108.339 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 1.6 t-20 -61.07 -48.65 80.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.117 . . . . 0.0 109.241 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 1.8 m120 -62.41 -38.0 87.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 0.0 109.281 -179.958 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 89' ' ' LEU . . . . . 0.67 ' O ' HD23 ' A' ' 93' ' ' LEU . 7.1 tp -61.3 -44.09 97.78 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.546 1.154 . . . . 0.0 109.323 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 4.2 t90 -60.94 -43.28 98.88 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.525 1.141 . . . . 0.0 107.999 179.972 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 16.8 mt -59.7 -36.39 76.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 109.284 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 2.7 m-85 -75.17 -32.79 61.37 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 111.047 179.949 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 93' ' ' LEU . . . . . 0.67 HD23 ' O ' ' A' ' 89' ' ' LEU . 3.0 mm? -63.33 -46.12 88.1 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.478 1.111 . . . . 0.0 109.269 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -62.1 -20.24 63.82 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.467 1.104 . . . . 0.0 110.286 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 3.6 m -90.0 0.04 57.32 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.481 1.113 . . . . 0.0 110.389 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 96' ' ' GLY . . . . . 0.485 ' HA3' ' HB2' ' A' ' 15' ' ' ALA . . . 81.57 8.17 87.28 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.527 1.142 . . . . 0.0 110.984 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -88.03 94.64 9.86 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.455 0.738 . . . . 0.0 110.26 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 1.9 pp -76.4 149.37 81.49 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.118 . . . . 0.0 109.301 179.957 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 99' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 -68.87 0.02 OUTLIER 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.512 1.796 . . . . 0.0 111.007 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -165.11 147.38 7.96 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.546 1.154 . . . . 0.0 109.313 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 14.5 p-10 -134.66 111.97 10.43 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.533 1.145 . . . . 0.0 109.316 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 172.32 168.87 0.11 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 110.26 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 41.3 m 63.4 125.71 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 1.124 . . . . 0.0 109.978 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 5.4 t -172.99 128.02 0.47 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.124 . . . . 0.0 110.409 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 105' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -145.28 165.68 27.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.568 1.167 . . . . 0.0 109.288 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 106' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -111.35 171.53 7.42 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 110.319 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 3.4 tmt_? -102.43 -55.97 2.35 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 0.0 110.314 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 25.8 t . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.452 1.095 . . . . 0.0 109.991 179.996 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.284 0 CA-C-O 120.511 0.196 . . . . 0.0 111.007 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 57.2 t -126.59 136.7 60.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.479 1.112 . . . . 0.0 109.35 179.967 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 1.1 m-20 -95.27 165.09 12.56 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.498 1.124 . . . . 0.0 109.316 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -179.96 126.31 0.08 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.57 1.169 . . . . 0.0 109.262 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -89.46 77.2 1.71 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.49 1.119 . . . . 0.0 110.985 179.951 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -86.02 7.05 26.02 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.549 0.793 . . . . 0.0 109.293 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 46.8 t -64.45 -51.09 64.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.473 1.108 . . . . 0.0 110.031 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 2.8 mpt_? -58.07 -34.67 70.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 110.274 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.402 ' O ' HG23 ' A' ' 13' ' ' VAL . 79.6 t -70.93 -41.77 77.1 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.45 1.094 . . . . 0.0 109.325 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -65.27 -37.4 87.09 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.469 1.105 . . . . 0.0 109.311 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -64.76 -52.27 57.86 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 0.0 109.338 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -52.65 -45.86 66.91 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.497 1.123 . . . . 0.0 109.277 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.402 HG23 ' O ' ' A' ' 9' ' ' VAL . 61.7 t -65.57 -37.08 79.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.114 . . . . 0.0 109.316 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -63.17 -30.22 71.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.51 1.132 . . . . 0.0 109.279 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -69.81 -26.9 64.47 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 109.28 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -85.16 -17.69 36.42 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 109.32 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 3.2 m80 -102.46 139.47 20.25 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 0.0 109.628 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 124.6 8.73 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.498 1.789 . . . . 0.0 111.023 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 111.5 40.95 1.18 Allowed Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.548 1.155 . . . . 0.0 110.949 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 6.6 tt -65.33 -54.26 31.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 0.775 . . . . 0.0 109.304 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -55.58 -35.9 63.17 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.497 1.123 . . . . 0.0 111.016 -180.0 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 1.8 tm-20 -65.66 -48.46 72.07 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.569 0.806 . . . . 0.0 110.277 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 3.3 m-85 -61.23 -47.67 85.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 0.0 111.022 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -60.28 -47.63 85.2 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.115 . . . . 0.0 109.267 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.5 -39.77 88.93 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.497 1.123 . . . . 0.0 109.315 -179.968 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -66.44 -29.1 69.17 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.473 1.108 . . . . 0.0 108.266 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -70.68 -60.04 2.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 110.343 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 11.0 t -62.67 -23.12 66.95 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.48 1.113 . . . . 0.0 110.018 179.951 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 78.6 t60 -72.49 -48.75 38.18 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.468 1.105 . . . . 0.0 109.593 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -60.17 -51.99 67.21 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.526 1.141 . . . . 0.0 109.332 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 1.9 t80 -57.9 -46.2 85.3 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.561 1.163 . . . . 0.0 111.008 179.941 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 32' ' ' MET . . . . . 0.474 ' O ' ' CB ' ' A' ' 36' ' ' PHE . 4.9 ttp -65.24 -29.59 70.4 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.461 1.101 . . . . 0.0 111.016 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 2.1 ttpt -67.72 -48.42 66.56 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.482 1.114 . . . . 0.0 109.336 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 34' ' ' GLY . . . . . 0.439 ' O ' HG22 ' A' ' 37' ' ' THR . . . -60.78 -51.64 57.37 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.509 1.131 . . . . 0.0 110.993 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 96.0 t -64.26 -31.43 53.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.431 0.724 . . . . 0.0 109.277 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 36' ' ' PHE . . . . . 0.704 ' CE1' ' CG ' ' A' ' 76' ' ' TYR . 3.4 t80 -67.15 -46.75 73.11 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 111.003 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 37' ' ' THR . . . . . 0.439 HG22 ' O ' ' A' ' 34' ' ' GLY . 0.7 OUTLIER -64.84 -38.57 91.43 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.456 1.098 . . . . 0.0 110.404 179.991 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 21.4 t80 -67.61 -54.31 20.81 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 0.0 111.0 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.432 ' O ' HG22 ' A' ' 42' ' ' THR . 54.9 t -61.03 -30.02 46.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.506 1.129 . . . . 0.0 109.311 179.943 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 3.6 m -70.65 -5.78 32.08 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.497 1.123 . . . . 0.0 110.429 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -85.76 12.96 58.12 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.535 1.147 . . . . 0.0 111.008 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 42' ' ' THR . . . . . 0.499 ' O ' HG23 ' A' ' 42' ' ' THR . 2.4 t -124.09 23.65 8.41 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 0.765 . . . . 0.0 110.413 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -71.42 -26.34 73.52 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.493 1.121 . . . . 0.0 111.036 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 2.8 ttp -49.62 -48.65 48.88 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.508 0.77 . . . . 0.0 110.998 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -51.35 -45.52 62.37 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.517 1.135 . . . . 0.0 109.277 -179.976 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 2.1 t80 -60.32 -46.9 88.25 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.54 1.15 . . . . 0.0 111.014 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -53.68 -48.99 59.62 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.505 1.128 . . . . 0.0 111.037 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 26.4 tp -59.41 -48.54 81.26 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.51 0.771 . . . . 0.0 109.31 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -56.92 -38.65 73.16 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.524 1.14 . . . . 0.0 110.292 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 77.7 mtp -63.58 -45.4 90.59 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 111.003 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 57.0 t80 -60.87 -43.12 98.86 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.449 1.093 . . . . 0.0 110.955 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 8.6 mt -69.02 -39.88 80.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.502 1.127 . . . . 0.0 109.248 -179.939 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 2.4 mt-30 -64.82 -32.55 74.3 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.523 1.139 . . . . 0.0 110.311 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.92 -9.4 44.86 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.516 1.135 . . . . 0.0 110.275 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 2.1 ttpt -105.03 -9.97 17.51 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.523 1.139 . . . . 0.0 109.28 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 56' ' ' PHE . . . . . 0.471 ' CD2' ' HD2' ' A' ' 57' ' ' PRO . 0.2 OUTLIER -95.76 145.31 29.32 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 110.969 -179.971 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 57' ' ' PRO . . . . . 0.471 ' HD2' ' CD2' ' A' ' 56' ' ' PHE . 18.3 Cg_endo -74.98 66.62 6.0 Favored 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.519 1.8 . . . . 0.0 110.974 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 58' ' ' TYR . . . . . 0.48 ' CD2' ' HD2' ' A' ' 59' ' ' PRO . 0.1 OUTLIER -88.33 160.63 44.99 Favored Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.508 1.13 . . . . 0.0 111.001 179.998 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 59' ' ' PRO . . . . . 0.48 ' HD2' ' CD2' ' A' ' 58' ' ' TYR . 18.1 Cg_endo -75.0 -28.55 9.08 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.548 1.815 . . . . 0.0 110.991 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 1.4 mp -82.17 139.15 34.49 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.556 1.16 . . . . 0.0 109.269 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 61' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -87.96 156.86 19.12 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.513 1.133 . . . . 0.0 110.326 179.941 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 62' ' ' TRP . . . . . 0.896 ' O ' HG23 ' A' ' 66' ' ' VAL . 3.7 p90 -50.02 -34.49 21.47 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.517 1.135 . . . . 0.0 107.978 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 3.3 m -64.61 -38.24 90.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 110.002 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -66.16 -49.96 65.59 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.534 1.146 . . . . 0.0 109.329 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 3.7 tp -61.07 -34.68 75.29 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.488 1.118 . . . . 0.0 109.273 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 66' ' ' VAL . . . . . 0.896 HG23 ' O ' ' A' ' 62' ' ' TRP . 74.1 t -72.05 -35.19 52.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.127 . . . . 0.0 109.324 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.53 -29.5 62.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.445 1.091 . . . . 0.0 109.345 179.936 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 14.5 t -73.28 -53.38 18.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 0.0 109.308 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 69' ' ' VAL . . . . . 0.484 HG13 ' N ' ' A' ' 70' ' ' ALA . 8.0 p -64.88 -50.09 76.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.501 1.125 . . . . 0.0 109.296 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . 0.484 ' N ' HG13 ' A' ' 69' ' ' VAL . . . -63.04 -34.15 76.95 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.487 1.117 . . . . 0.0 109.235 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 71' ' ' GLY . . . . . 0.497 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -69.24 -33.04 72.77 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.532 1.145 . . . . 0.0 110.993 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 7.8 t -70.55 -53.04 17.66 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.535 0.785 . . . . 0.0 110.005 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 99.6 t -61.14 -51.79 69.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.489 1.118 . . . . 0.0 109.254 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 74' ' ' VAL . . . . . . . . . . . . . 45.3 t -61.22 -33.32 55.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.513 1.133 . . . . 0.0 109.295 -179.969 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 75' ' ' SER . . . . . 0.497 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 1.6 m -60.55 -48.85 79.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 0.0 109.99 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 76' ' ' TYR . . . . . 0.704 ' CG ' ' CE1' ' A' ' 36' ' ' PHE . 9.2 m-85 -62.66 -48.25 80.16 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 0.0 111.024 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -57.41 -49.28 74.25 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.477 1.111 . . . . 0.0 111.0 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 78' ' ' VAL . . . . . 0.625 ' HA ' HG12 ' A' ' 81' ' ' VAL . 3.2 p -68.36 -24.61 29.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.514 0.773 . . . . 0.0 109.294 179.95 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 79' ' ' THR . . . . . 0.494 ' O ' ' CB ' ' A' ' 83' ' ' SER . 0.9 OUTLIER -73.8 -34.88 64.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.566 1.166 . . . . 0.0 110.413 -179.973 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -74.85 -44.26 50.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.136 . . . . 0.0 110.278 -179.967 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . 0.625 HG12 ' HA ' ' A' ' 78' ' ' VAL . 9.6 p -71.69 -37.98 64.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.528 1.143 . . . . 0.0 109.29 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . 0.501 ' CB ' ' O ' ' A' ' 78' ' ' VAL . 15.2 tt0 -75.75 -27.46 58.1 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 110.274 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . 0.494 ' CB ' ' O ' ' A' ' 79' ' ' THR . 6.2 t -73.2 -43.55 61.15 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.476 1.11 . . . . 0.0 110.0 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 7.6 tt0 -69.58 -44.58 70.52 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.509 1.131 . . . . 0.0 110.295 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 8.5 tttt -67.91 -46.06 72.62 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.477 1.111 . . . . 0.0 109.36 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 86' ' ' CYS . . . . . 0.5 ' CB ' ' O ' ' A' ' 82' ' ' GLU . 50.8 t -63.79 -34.62 78.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 108.286 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 5.2 m-20 -62.31 -49.06 77.13 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.517 1.136 . . . . 0.0 109.323 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 27.2 t30 -58.47 -44.76 89.44 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.542 1.151 . . . . 0.0 109.316 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 89' ' ' LEU . . . . . 0.651 HD22 ' HE2' ' A' ' 100' ' ' LYS . 0.0 OUTLIER -57.73 -46.5 84.35 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 109.355 179.965 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 6.3 t-105 -61.71 -40.62 95.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.516 1.135 . . . . 0.0 108.033 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 91' ' ' LEU . . . . . 0.412 ' O ' ' CG ' ' A' ' 94' ' ' GLU . 2.2 tt -59.76 -34.79 73.44 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.478 1.111 . . . . 0.0 109.31 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 4.0 m-85 -75.09 -42.78 56.01 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 111.017 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 4.2 tt -54.95 -45.97 74.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.532 1.145 . . . . 0.0 109.297 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 94' ' ' GLU . . . . . 0.412 ' CG ' ' O ' ' A' ' 91' ' ' LEU . 3.0 pt-20 -64.73 -14.96 60.72 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.535 1.147 . . . . 0.0 110.29 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 0.4 OUTLIER -88.98 -8.6 53.8 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.478 1.112 . . . . 0.0 110.384 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 91.8 21.28 34.24 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.482 1.114 . . . . 0.0 111.019 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -80.78 179.35 7.85 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.462 0.742 . . . . 0.0 110.267 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 98' ' ' LEU . . . . . 0.889 HD12 ' O ' ' A' ' 99' ' ' PRO . 2.8 pp -53.03 149.33 12.38 Favored Pre-proline 0 C--N 1.326 -0.451 0 O-C-N 124.467 1.105 . . . . 0.0 109.266 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 99' ' ' PRO . . . . . 0.889 ' O ' HD12 ' A' ' 98' ' ' LEU . 18.3 Cg_endo -75.0 -174.94 2.12 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.541 1.811 . . . . 0.0 110.99 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 100' ' ' LYS . . . . . 0.651 ' HE2' HD22 ' A' ' 89' ' ' LEU . 0.0 OUTLIER -156.52 106.85 2.35 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 109.299 179.992 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 18.1 p-10 -116.73 175.47 5.56 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.142 . . . . 0.0 109.275 -179.961 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 3.4 mtt180 62.84 127.5 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.49 1.119 . . . . 0.0 110.294 -179.962 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 168.94 -71.26 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 110.022 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 5.0 m 42.57 84.9 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.492 1.12 . . . . 0.0 110.386 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 105' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 -112.32 115.37 28.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 109.303 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 106' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -51.79 152.67 2.81 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.516 1.135 . . . . 0.0 110.314 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -142.15 125.58 16.66 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.134 . . . . 0.0 110.33 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 15.6 t . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.492 1.12 . . . . 0.0 110.0 -179.974 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.344 0 CA-C-O 120.552 0.215 . . . . 0.0 110.973 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 7.5 p -139.14 134.12 40.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.128 . . . . 0.0 109.304 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 2.8 m-20 59.95 113.55 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.521 1.138 . . . . 0.0 109.334 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -175.62 -63.37 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 109.295 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -70.99 -42.95 58.65 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.555 1.16 . . . . 0.0 110.99 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -63.37 -40.34 96.99 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.545 0.791 . . . . 0.0 109.318 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -67.7 -44.92 76.57 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.492 1.12 . . . . 0.0 110.001 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 4.7 mmt180 -59.33 -41.07 88.27 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 110.277 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 24.8 t -70.58 -37.03 68.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.116 . . . . 0.0 109.322 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . 0.509 ' O ' ' HB2' ' A' ' 14' ' ' ALA . 0.8 OUTLIER -66.28 -32.92 74.62 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.138 . . . . 0.0 109.261 -179.986 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -76.61 -38.35 54.93 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.487 1.117 . . . . 0.0 109.304 -179.963 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -61.07 -51.19 70.2 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.12 . . . . 0.0 109.321 179.935 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 10.0 p -68.31 -37.7 78.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.499 1.125 . . . . 0.0 109.309 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.847 ' HB1' HD22 ' A' ' 20' ' ' LEU . . . -56.65 -42.22 78.54 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.473 1.108 . . . . 0.0 109.298 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -70.7 -20.19 62.69 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.53 1.144 . . . . 0.0 109.267 -179.953 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -82.82 -28.62 30.07 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.529 1.143 . . . . 0.0 109.288 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 1.7 m80 -91.04 139.43 25.78 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 109.624 179.961 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' PRO . . . . . 0.415 ' HA ' HD12 ' A' ' 91' ' ' LEU . 18.3 Cg_endo -74.94 122.34 7.17 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.456 1.766 . . . . 0.0 110.997 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . 0.402 ' N ' HD11 ' A' ' 91' ' ' LEU . . . 130.23 -59.98 0.68 Allowed Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.53 1.144 . . . . 0.0 110.994 179.986 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.847 HD22 ' HB1' ' A' ' 14' ' ' ALA . 0.2 OUTLIER -66.95 -37.8 84.95 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.512 0.772 . . . . 0.0 109.308 -179.988 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' GLY . . . . . 0.463 ' O ' ' HB2' ' A' ' 25' ' ' ALA . . . -52.79 -34.87 45.59 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.472 1.107 . . . . 0.0 111.034 179.96 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 11.4 tm-20 -64.25 -43.8 93.79 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.505 0.768 . . . . 0.0 110.326 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -69.63 -48.18 60.88 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.501 1.125 . . . . 0.0 110.976 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -64.98 -24.47 67.52 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.439 1.087 . . . . 0.0 109.331 179.963 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . 0.463 ' HB2' ' O ' ' A' ' 21' ' ' GLY . . . -73.97 -48.94 26.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.521 1.138 . . . . 0.0 109.305 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 9.0 t -64.42 -29.22 70.28 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 108.299 -180.0 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -70.73 -56.85 5.45 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.465 1.103 . . . . 0.0 110.325 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 28' ' ' SER . . . . . 0.402 ' CB ' ' OE1' ' A' ' 84' ' ' GLU . 0.1 OUTLIER -61.37 -34.71 75.76 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.515 1.135 . . . . 0.0 110.047 179.971 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 1.1 t-80 -63.55 -49.08 74.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 0.0 109.58 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -56.57 -49.2 75.56 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.479 1.112 . . . . 0.0 109.292 180.0 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -61.93 -36.7 82.14 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 0.0 110.993 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 32' ' ' MET . . . . . 0.477 ' O ' HG12 ' A' ' 35' ' ' VAL . 0.0 OUTLIER -61.42 -44.0 97.89 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.498 1.124 . . . . 0.0 110.998 -179.984 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.64 -42.22 87.06 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.461 1.101 . . . . 0.0 109.279 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -58.33 -52.68 51.27 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.463 1.102 . . . . 0.0 110.986 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . 0.82 ' O ' HG23 ' A' ' 39' ' ' VAL . 9.4 p -63.11 -33.51 61.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.468 0.746 . . . . 0.0 109.306 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 56.6 t80 -66.75 -42.49 86.12 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.115 . . . . 0.0 110.997 -179.961 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 37' ' ' THR . . . . . 0.449 ' HA ' HG22 ' A' ' 40' ' ' THR . 2.3 m -67.5 -37.73 83.27 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.467 1.104 . . . . 0.0 110.396 179.951 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 2.2 m-85 -74.0 -36.9 64.53 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.521 1.138 . . . . 0.0 111.005 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.82 HG23 ' O ' ' A' ' 35' ' ' VAL . 53.6 t -67.65 -39.63 82.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.484 1.115 . . . . 0.0 109.324 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 40' ' ' THR . . . . . 0.449 HG22 ' HA ' ' A' ' 37' ' ' THR . 13.7 t -83.04 6.9 17.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 0.0 110.424 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -82.73 -8.86 85.4 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.485 1.116 . . . . 0.0 110.994 -179.954 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 90.9 m -127.65 36.28 4.39 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.435 0.726 . . . . 0.0 110.403 179.971 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -72.03 -21.72 79.03 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.498 1.124 . . . . 0.0 111.0 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 3.5 ttt -51.02 -45.38 61.22 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 0.762 . . . . 0.0 111.026 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -51.19 -50.96 58.01 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.534 1.146 . . . . 0.0 109.299 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . 0.436 ' O ' ' CE ' ' A' ' 50' ' ' MET . 30.8 m-85 -61.04 -37.36 82.31 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.547 1.154 . . . . 0.0 110.949 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -64.16 -38.17 95.57 Favored Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.47 1.107 . . . . 0.0 110.991 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -67.58 -49.01 65.23 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.488 0.758 . . . . 0.0 109.265 -179.949 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -59.63 -42.57 92.99 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.563 1.165 . . . . 0.0 110.31 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 50' ' ' MET . . . . . 0.436 ' CE ' ' O ' ' A' ' 46' ' ' PHE . 2.3 mpp? -62.04 -47.11 86.17 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.489 1.118 . . . . 0.0 111.018 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 1.5 m-85 -58.15 -43.28 87.27 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 111.012 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 8.3 mt -69.36 -34.0 60.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.454 1.097 . . . . 0.0 109.295 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 19.9 mm-40 -72.47 -24.16 61.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 1.132 . . . . 0.0 110.318 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 41.2 ttt-85 -70.04 -9.57 55.76 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.472 1.108 . . . . 0.0 110.281 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 1.7 tttt -87.35 -9.97 53.41 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.456 1.098 . . . . 0.0 109.291 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 56' ' ' PHE . . . . . . . . . . . . . 7.2 m-85 -93.07 143.7 27.21 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.466 1.104 . . . . 0.0 110.988 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 69.11 5.62 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.506 1.792 . . . . 0.0 111.005 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 58' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -97.64 155.22 37.46 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.521 1.138 . . . . 0.0 111.026 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 59' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 -38.11 1.77 Allowed 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.5 1.79 . . . . 0.0 111.014 179.955 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 3.8 mp -80.98 143.72 32.35 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.518 1.136 . . . . 0.0 109.27 -179.954 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 61' ' ' GLN . . . . . . . . . . . . . 33.0 mt-30 -87.98 143.3 27.17 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.542 1.151 . . . . 0.0 110.339 179.972 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 62' ' ' TRP . . . . . . . . . . . . . 17.4 p-90 -51.25 -27.6 9.58 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 108.014 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 26.4 t -69.77 -50.56 42.0 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.109 . . . . 0.0 109.981 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 64' ' ' LEU . . . . . 0.479 ' O ' HG23 ' A' ' 68' ' ' VAL . 0.2 OUTLIER -71.67 -29.78 64.97 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.509 1.131 . . . . 0.0 109.319 179.989 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -67.17 -45.05 78.13 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.535 1.147 . . . . 0.0 109.296 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 66' ' ' VAL . . . . . 0.583 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 0.3 OUTLIER -71.87 -31.76 42.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.117 . . . . 0.0 109.31 -179.977 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.15 -29.7 63.06 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.549 1.155 . . . . 0.0 109.287 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 68' ' ' VAL . . . . . 0.479 HG23 ' O ' ' A' ' 64' ' ' LEU . 4.3 t -77.04 -53.12 15.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.536 1.147 . . . . 0.0 109.312 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 69' ' ' VAL . . . . . 0.515 ' CG1' ' N ' ' A' ' 70' ' ' ALA . 0.5 OUTLIER -63.04 -50.02 81.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.111 . . . . 0.0 109.307 -179.983 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . 0.639 ' O ' HG23 ' A' ' 74' ' ' VAL . . . -67.84 -32.32 72.76 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.478 1.111 . . . . 0.0 109.286 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 71' ' ' GLY . . . . . 0.491 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -68.59 -36.89 84.27 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.495 1.122 . . . . 0.0 111.019 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -70.31 -53.32 17.27 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 0.776 . . . . 0.0 109.965 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 3.9 t -60.07 -51.5 72.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.478 1.111 . . . . 0.0 109.296 -179.951 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 74' ' ' VAL . . . . . 0.639 HG23 ' O ' ' A' ' 70' ' ' ALA . 92.0 t -62.17 -30.35 48.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 109.276 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 75' ' ' SER . . . . . 0.491 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 1.9 t -66.18 -44.83 82.87 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 109.994 179.986 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 2.5 m-85 -63.67 -51.45 65.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.471 1.107 . . . . 0.0 110.972 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 77' ' ' GLY . . . . . 0.559 ' O ' HG12 ' A' ' 81' ' ' VAL . . . -61.95 -49.45 75.36 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.485 1.115 . . . . 0.0 110.978 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 78' ' ' VAL . . . . . 0.495 ' O ' ' CB ' ' A' ' 82' ' ' GLU . 54.4 t -64.19 -26.86 41.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.535 0.785 . . . . 0.0 109.33 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 79' ' ' THR . . . . . 0.445 ' CB ' ' O ' ' A' ' 75' ' ' SER . 1.8 m -74.18 -35.72 64.0 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.128 . . . . 0.0 110.44 179.948 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -70.08 -44.37 69.2 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.467 1.104 . . . . 0.0 110.3 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . 0.559 HG12 ' O ' ' A' ' 77' ' ' GLY . 5.6 p -74.98 -33.31 29.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.509 1.131 . . . . 0.0 109.283 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . 0.495 ' CB ' ' O ' ' A' ' 78' ' ' VAL . 1.4 tm-20 -72.02 -36.8 69.8 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.106 . . . . 0.0 110.255 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 12.8 t -69.57 -53.18 20.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.456 1.097 . . . . 0.0 110.015 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . 0.402 ' OE1' ' CB ' ' A' ' 28' ' ' SER . 0.7 OUTLIER -58.55 -47.82 82.94 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.561 1.163 . . . . 0.0 110.292 -179.983 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 31.4 tttp -67.35 -29.66 69.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.497 1.123 . . . . 0.0 109.273 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 1.2 m -62.67 -48.17 80.47 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 108.308 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 7.6 t30 -61.99 -47.97 82.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.134 . . . . 0.0 109.297 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 42.0 t30 -58.05 -35.69 71.7 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.456 1.097 . . . . 0.0 109.322 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -66.76 -44.83 80.37 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 0.0 109.305 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 2.9 t90 -56.85 -40.64 76.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 0.0 108.005 179.964 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 91' ' ' LEU . . . . . 0.415 HD12 ' HA ' ' A' ' 18' ' ' PRO . 0.7 OUTLIER -62.21 -47.99 81.99 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.554 1.159 . . . . 0.0 109.322 -179.975 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 92' ' ' PHE . . . . . 0.415 ' N ' HD23 ' A' ' 91' ' ' LEU . 0.5 OUTLIER -57.42 -46.86 83.05 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.494 1.122 . . . . 0.0 111.021 179.988 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 6.0 tt -61.4 -35.81 78.54 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.487 1.117 . . . . 0.0 109.313 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -71.66 -17.35 62.25 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 110.276 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 95' ' ' THR . . . . . 0.414 HG22 ' O ' ' A' ' 95' ' ' THR . 18.2 m -91.81 1.68 57.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.141 . . . . 0.0 110.369 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 90.31 16.6 55.24 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.479 1.112 . . . . 0.0 110.975 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -99.99 105.17 16.82 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.513 0.772 . . . . 0.0 110.331 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -57.23 149.38 47.7 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 0.0 109.283 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 99' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 -177.23 3.33 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.487 1.783 . . . . 0.0 111.018 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -163.12 77.83 0.44 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.476 1.11 . . . . 0.0 109.25 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -144.04 172.38 12.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.521 1.138 . . . . 0.0 109.27 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -146.9 169.56 18.88 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.441 1.088 . . . . 0.0 110.285 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 1.2 t 65.25 122.11 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.143 . . . . 0.0 110.0 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 104' ' ' THR . . . . . 0.415 HG22 ' O ' ' A' ' 104' ' ' THR . 1.0 OUTLIER -109.74 100.47 9.48 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.486 1.116 . . . . 0.0 110.339 -179.964 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 105' ' ' ASP . . . . . . . . . . . . . 2.9 m-20 -115.82 124.26 50.25 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.56 1.162 . . . . 0.0 109.292 179.958 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 106' ' ' GLN . . . . . . . . . . . . . 23.3 mt-30 -122.38 140.37 52.76 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.545 1.153 . . . . 0.0 110.317 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -169.41 85.29 0.14 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 110.345 179.96 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.526 1.141 . . . . 0.0 110.027 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 3.6 ttt . . . . . 0 N--CA 1.453 -0.311 0 CA-C-O 120.492 0.187 . . . . 0.0 111.008 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 9.0 p -83.55 125.54 40.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.532 1.145 . . . . 0.0 109.313 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 2.7 m-80 -62.9 -66.05 0.6 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.535 1.147 . . . . 0.0 109.298 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 13.1 mt -135.68 -64.4 0.63 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.127 . . . . 0.0 109.301 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . 0.552 ' O ' HG23 ' A' ' 9' ' ' VAL . . . 116.66 -58.64 0.47 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.495 1.122 . . . . 0.0 110.968 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -62.17 -33.27 74.19 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.486 0.757 . . . . 0.0 109.313 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -69.49 -51.72 33.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.536 1.147 . . . . 0.0 109.979 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -58.04 -43.36 86.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.13 . . . . 0.0 110.28 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.552 HG23 ' O ' ' A' ' 5' ' ' GLY . 73.4 t -62.43 -44.59 99.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.118 . . . . 0.0 109.288 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -62.0 -38.42 88.55 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.128 . . . . 0.0 109.337 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 2.3 t70 -61.92 -52.46 63.97 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.498 1.124 . . . . 0.0 109.28 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . 0.428 ' O ' ' HB3' ' A' ' 15' ' ' ALA . . . -51.15 -51.57 52.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 109.321 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 72.0 t -56.89 -47.58 82.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.124 . . . . 0.0 109.32 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.407 ' O ' ' N ' ' A' ' 18' ' ' PRO . . . -55.61 -35.55 65.97 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 109.303 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . 0.428 ' HB3' ' O ' ' A' ' 12' ' ' ALA . . . -66.69 -30.75 71.07 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.126 . . . . 0.0 109.284 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 1.2 tttp -86.05 -36.88 19.42 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.44 1.088 . . . . 0.0 109.288 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -132.84 70.19 78.97 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 109.601 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' PRO . . . . . 0.407 ' N ' ' O ' ' A' ' 14' ' ' ALA . 18.4 Cg_endo -74.99 -27.91 9.63 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.464 1.771 . . . . 0.0 110.973 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 117.28 -67.74 0.31 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.48 1.113 . . . . 0.0 111.002 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 1.5 mp -74.38 -49.1 24.04 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 0.753 . . . . 0.0 109.314 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -57.95 -40.52 93.37 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.497 1.123 . . . . 0.0 111.003 179.945 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 8.9 tm-20 -63.38 -46.43 86.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 0.758 . . . . 0.0 110.296 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 9.3 t80 -63.76 -43.04 97.6 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.486 1.116 . . . . 0.0 111.018 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . 0.422 ' HA ' HD22 ' A' ' 93' ' ' LEU . . . -62.02 -52.42 64.03 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 109.303 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -56.61 -45.37 81.51 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.544 1.153 . . . . 0.0 109.3 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -63.31 -28.42 70.0 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.459 1.099 . . . . 0.0 108.313 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -69.87 -58.14 4.22 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.467 1.104 . . . . 0.0 110.257 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -55.76 -41.16 73.6 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.495 1.122 . . . . 0.0 110.012 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -60.45 -48.45 81.69 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 109.609 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -55.74 -51.9 65.76 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.137 . . . . 0.0 109.359 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 21.7 t80 -56.43 -46.29 80.34 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.114 . . . . 0.0 110.993 179.962 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 32' ' ' MET . . . . . . . . . . . . . 2.0 ttp -60.26 -42.29 95.04 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.486 1.116 . . . . 0.0 111.017 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -58.26 -48.98 78.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.113 . . . . 0.0 109.304 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 34' ' ' GLY . . . . . 0.726 ' O ' HG22 ' A' ' 37' ' ' THR . . . -56.29 -50.18 63.85 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.498 1.124 . . . . 0.0 110.973 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . 0.462 ' O ' HG12 ' A' ' 39' ' ' VAL . 78.9 t -62.44 -32.6 55.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.503 0.766 . . . . 0.0 109.319 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 10.0 t80 -62.24 -48.14 81.27 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.497 1.123 . . . . 0.0 110.995 -179.959 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 37' ' ' THR . . . . . 0.726 HG22 ' O ' ' A' ' 34' ' ' GLY . 10.0 t -68.53 -33.39 74.04 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.109 . . . . 0.0 110.416 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 1.8 m-85 -66.3 -52.72 44.54 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 111.001 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.462 HG12 ' O ' ' A' ' 35' ' ' VAL . 12.3 p -66.18 -30.8 51.06 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 0.0 109.287 179.971 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 40' ' ' THR . . . . . 0.409 ' O ' HG22 ' A' ' 40' ' ' THR . 80.8 m -82.32 6.98 15.21 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 110.433 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -85.65 11.55 61.46 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.477 1.111 . . . . 0.0 111.0 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 42' ' ' THR . . . . . 0.48 HG22 ' O ' ' A' ' 42' ' ' THR . 76.0 m -130.04 39.65 3.65 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.462 0.743 . . . . 0.0 110.384 -179.988 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . 0.428 ' O ' ' N ' ' A' ' 46' ' ' PHE . . . -72.1 -34.9 61.23 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.537 1.148 . . . . 0.0 111.029 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 2.4 mtt -37.66 -46.65 0.89 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.456 0.739 . . . . 0.0 110.925 -179.954 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -55.7 -51.13 68.37 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.499 1.125 . . . . 0.0 109.288 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . 0.428 ' N ' ' O ' ' A' ' 43' ' ' GLY . 21.1 m-85 -61.78 -37.94 86.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.452 1.095 . . . . 0.0 111.007 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -59.0 -46.69 93.34 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.483 1.115 . . . . 0.0 110.99 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -63.36 -49.16 74.98 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 0.754 . . . . 0.0 109.296 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 2.8 mt-30 -55.34 -43.95 75.45 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.493 1.121 . . . . 0.0 110.259 -179.957 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 15.5 mtt -61.33 -47.46 85.82 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 110.96 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 1.2 t80 -56.28 -41.17 75.42 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.511 1.132 . . . . 0.0 110.963 -179.964 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 59.5 mt -74.16 -33.95 36.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.43 1.081 . . . . 0.0 109.303 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -74.85 -15.68 60.71 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.544 1.153 . . . . 0.0 110.274 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -73.61 -2.51 23.27 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.548 1.155 . . . . 0.0 110.282 -179.946 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 14.7 pttt -82.87 -1.38 51.89 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.505 1.128 . . . . 0.0 109.302 -179.963 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 56' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -90.55 145.52 32.49 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 110.976 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 0.47 8.87 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.479 1.778 . . . . 0.0 111.01 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 58' ' ' TYR . . . . . . . . . . . . . 2.8 m-85 -93.87 155.18 40.58 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.461 1.101 . . . . 0.0 110.973 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 59' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 -53.8 0.09 OUTLIER 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.501 1.79 . . . . 0.0 110.981 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 1.5 mp -81.82 142.86 32.18 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.514 1.134 . . . . 0.0 109.315 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 61' ' ' GLN . . . . . 0.491 ' O ' ' CB ' ' A' ' 65' ' ' LEU . 2.6 mp0 -89.36 156.79 18.48 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 110.272 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 62' ' ' TRP . . . . . . . . . . . . . 24.1 t90 -69.9 -41.02 75.26 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.485 1.116 . . . . 0.0 108.002 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 63' ' ' SER . . . . . 0.468 ' O ' HG12 ' A' ' 66' ' ' VAL . 20.3 t -67.5 -43.53 80.67 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.504 1.127 . . . . 0.0 109.987 -179.988 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 64' ' ' LEU . . . . . 0.815 ' O ' HG23 ' A' ' 68' ' ' VAL . 0.1 OUTLIER -74.08 -31.85 63.0 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.44 1.088 . . . . 0.0 109.274 -179.974 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 65' ' ' LEU . . . . . 0.491 ' CB ' ' O ' ' A' ' 61' ' ' GLN . 2.3 tt -67.76 -44.5 77.33 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.491 1.119 . . . . 0.0 109.338 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 66' ' ' VAL . . . . . 0.569 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 6.0 p -72.18 -31.84 40.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.461 1.101 . . . . 0.0 109.286 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.58 -29.46 62.42 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.518 1.136 . . . . 0.0 109.333 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 68' ' ' VAL . . . . . 0.815 HG23 ' O ' ' A' ' 64' ' ' LEU . 41.7 t -78.12 -50.79 18.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 109.306 179.942 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 69' ' ' VAL . . . . . 0.413 HG23 ' O ' ' A' ' 65' ' ' LEU . 92.9 t -64.9 -50.62 74.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 0.0 109.259 -179.957 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . 0.569 ' HB3' ' O ' ' A' ' 66' ' ' VAL . . . -67.69 -36.11 80.05 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.522 1.139 . . . . 0.0 109.279 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 71' ' ' GLY . . . . . 0.501 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -67.26 -34.08 84.57 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.464 1.103 . . . . 0.0 110.971 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -70.68 -53.14 16.87 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.465 0.744 . . . . 0.0 109.979 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 71.7 t -60.6 -52.13 65.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.47 1.106 . . . . 0.0 109.332 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 74' ' ' VAL . . . . . . . . . . . . . 44.6 t -61.0 -33.01 54.06 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.477 1.111 . . . . 0.0 109.313 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 75' ' ' SER . . . . . 0.501 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 1.8 m -62.07 -49.49 75.73 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.12 . . . . 0.0 110.007 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 76' ' ' TYR . . . . . 0.49 ' O ' HG22 ' A' ' 79' ' ' THR . 3.5 m-85 -59.96 -51.44 69.66 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.488 1.117 . . . . 0.0 110.974 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -61.4 -34.5 88.53 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.517 1.136 . . . . 0.0 111.0 -179.947 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 78' ' ' VAL . . . . . 0.509 ' O ' ' CB ' ' A' ' 82' ' ' GLU . 4.9 t -74.22 -27.93 22.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.524 0.779 . . . . 0.0 109.259 -179.972 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 79' ' ' THR . . . . . 0.49 HG22 ' O ' ' A' ' 76' ' ' TYR . 0.5 OUTLIER -74.01 -36.66 64.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 110.402 -179.999 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 2.1 mtt-85 -73.31 -44.55 58.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 110.311 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 61.8 t -70.8 -44.45 76.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 109.314 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . 0.509 ' CB ' ' O ' ' A' ' 78' ' ' VAL . 1.8 tt0 -68.53 -28.77 67.28 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.493 1.121 . . . . 0.0 110.298 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . 0.474 ' CB ' ' O ' ' A' ' 79' ' ' THR . 3.4 m -69.41 -52.01 30.99 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.099 . . . . 0.0 109.999 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -59.65 -44.52 93.51 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.481 1.113 . . . . 0.0 110.296 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 9.2 ttmt -69.27 -32.77 72.17 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.497 1.123 . . . . 0.0 109.332 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 86' ' ' CYS . . . . . 0.401 ' SG ' ' O ' ' A' ' 82' ' ' GLU . 2.2 m -68.38 -37.75 80.71 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.465 1.103 . . . . 0.0 108.315 179.959 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 60.6 m-20 -65.28 -48.9 71.57 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.507 1.129 . . . . 0.0 109.346 179.927 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -59.48 -44.51 93.04 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 0.0 109.315 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -61.99 -44.23 97.17 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.509 1.131 . . . . 0.0 109.295 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 1.1 t90 -57.11 -39.58 75.36 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.525 1.141 . . . . 0.0 107.985 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -61.82 -47.54 84.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 109.304 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 9.7 m-85 -59.15 -51.27 70.73 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 110.975 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 93' ' ' LEU . . . . . 0.422 HD22 ' HA ' ' A' ' 24' ' ' ALA . 0.5 OUTLIER -56.94 -43.32 81.39 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.132 . . . . 0.0 109.297 179.995 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -55.55 -33.9 64.24 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.473 1.108 . . . . 0.0 110.268 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 27.1 m -89.51 -17.53 28.43 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.524 1.14 . . . . 0.0 110.38 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 98.58 19.53 22.39 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.472 1.107 . . . . 0.0 110.965 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -89.94 72.44 7.47 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.544 0.79 . . . . 0.0 110.275 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 98' ' ' LEU . . . . . 0.466 HD12 ' HB2' ' A' ' 100' ' ' LYS . 1.2 pp -59.63 149.32 71.66 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.537 1.148 . . . . 0.0 109.282 -180.0 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 99' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 -59.85 0.04 OUTLIER 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.526 1.803 . . . . 0.0 110.965 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 100' ' ' LYS . . . . . 0.466 ' HB2' HD12 ' A' ' 98' ' ' LEU . 3.8 ttmm 67.63 78.36 0.24 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.442 1.089 . . . . 0.0 109.304 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -129.05 152.33 48.77 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.126 . . . . 0.0 109.347 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER 60.14 100.03 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.533 1.146 . . . . 0.0 110.278 179.964 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -69.25 -59.5 2.97 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.464 1.103 . . . . 0.0 110.013 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 9.1 t -171.98 155.98 3.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.55 1.156 . . . . 0.0 110.403 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 105' ' ' ASP . . . . . . . . . . . . . 9.4 t70 -153.25 151.29 29.88 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.511 1.132 . . . . 0.0 109.298 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 106' ' ' GLN . . . . . . . . . . . . . 2.4 mt-30 -136.96 167.7 21.0 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.496 1.122 . . . . 0.0 110.283 -179.963 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -114.41 153.87 29.12 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 110.288 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 36.8 p . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.123 . . . . 0.0 110.035 179.969 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.306 0 CA-C-O 120.463 0.173 . . . . 0.0 110.992 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . 0.6 HG21 ' HB2' ' A' ' 7' ' ' SER . 72.1 t -104.95 132.92 50.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 0.0 109.262 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -137.31 -54.6 0.69 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 0.0 109.321 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 1.2 tt -66.18 -63.34 1.1 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.487 1.117 . . . . 0.0 109.295 179.962 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 142.64 58.93 0.03 OUTLIER Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.473 1.108 . . . . 0.0 110.963 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -90.04 -40.93 12.0 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 0.758 . . . . 0.0 109.291 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . 0.6 ' HB2' HG21 ' A' ' 2' ' ' VAL . 0.1 OUTLIER -63.52 -38.87 92.78 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.541 1.15 . . . . 0.0 110.006 -179.991 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -63.92 -45.88 87.3 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.544 1.153 . . . . 0.0 110.278 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 55.4 t -64.68 -41.05 91.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 0.0 109.318 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 3.9 t0 -63.83 -32.92 74.59 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.546 1.153 . . . . 0.0 109.3 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . 0.4 ' OD1' ' O ' ' A' ' 7' ' ' SER . 0.7 OUTLIER -73.79 -40.38 63.47 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 109.339 179.941 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -58.83 -48.62 80.7 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.516 1.135 . . . . 0.0 109.321 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 12.0 p -67.03 -37.51 79.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.139 . . . . 0.0 109.313 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -55.95 -41.98 75.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 109.301 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -65.22 -26.96 68.35 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.479 1.112 . . . . 0.0 109.299 -179.954 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -82.64 -33.05 27.96 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 0.0 109.332 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 51.5 t60 -93.94 111.87 54.77 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 109.602 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.03 92.24 0.99 Allowed 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.483 1.78 . . . . 0.0 110.998 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -147.12 -66.0 0.01 OUTLIER Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.469 1.106 . . . . 0.0 111.009 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -84.38 -55.72 4.01 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.501 0.765 . . . . 0.0 109.31 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -60.25 -35.2 87.47 Favored Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.527 1.142 . . . . 0.0 111.036 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 25.0 tt0 -64.83 -39.98 94.44 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.477 0.751 . . . . 0.0 110.328 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 1.4 t80 -70.99 -46.67 61.89 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.115 . . . . 0.0 110.998 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -60.76 -43.16 98.36 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.466 1.104 . . . . 0.0 109.283 179.983 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -65.07 -41.71 94.84 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.518 1.136 . . . . 0.0 109.261 -179.972 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 19.7 t -64.32 -28.9 70.02 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.515 1.135 . . . . 0.0 108.307 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -71.66 -52.27 18.77 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.496 1.123 . . . . 0.0 110.299 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 20.9 t -61.44 -35.0 76.37 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.142 . . . . 0.0 109.984 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -67.74 -45.98 73.43 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 0.0 109.624 179.966 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -57.04 -44.15 82.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.274 179.969 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 1.4 t80 -64.1 -48.07 77.59 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.464 1.102 . . . . 0.0 110.967 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 32' ' ' MET . . . . . 0.486 ' O ' ' CB ' ' A' ' 36' ' ' PHE . 0.0 OUTLIER -64.1 -25.45 68.1 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.482 1.114 . . . . 0.0 111.028 179.974 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -73.73 -49.04 27.53 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.563 1.164 . . . . 0.0 109.301 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 34' ' ' GLY . . . . . 0.44 ' O ' HG22 ' A' ' 37' ' ' THR . . . -64.68 -43.01 96.97 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.487 1.117 . . . . 0.0 111.038 179.972 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 55.5 t -69.76 -33.76 57.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.499 0.764 . . . . 0.0 109.268 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 36' ' ' PHE . . . . . 0.486 ' CB ' ' O ' ' A' ' 32' ' ' MET . 2.5 t80 -65.06 -48.07 75.08 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.547 1.155 . . . . 0.0 110.984 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 37' ' ' THR . . . . . 0.44 HG22 ' O ' ' A' ' 34' ' ' GLY . 3.1 t -68.83 -34.22 75.13 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.113 . . . . 0.0 110.379 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 1.6 m-85 -63.9 -47.03 82.2 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.465 1.103 . . . . 0.0 111.029 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.464 ' O ' HG22 ' A' ' 42' ' ' THR . 88.7 t -72.35 -30.48 35.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.528 1.142 . . . . 0.0 109.239 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 1.8 m -57.25 -16.92 9.51 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 110.398 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -81.41 7.11 62.03 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.503 1.127 . . . . 0.0 111.003 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 42' ' ' THR . . . . . 0.64 ' O ' HG23 ' A' ' 42' ' ' THR . 12.1 t -89.4 48.32 1.59 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.509 0.77 . . . . 0.0 110.375 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . 0.439 ' O ' ' N ' ' A' ' 46' ' ' PHE . . . -72.05 -38.76 59.51 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.438 1.086 . . . . 0.0 110.983 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -38.7 -40.3 0.59 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.462 0.742 . . . . 0.0 111.024 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -57.66 -50.93 71.56 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 0.0 109.343 179.946 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . 0.439 ' N ' ' O ' ' A' ' 43' ' ' GLY . 24.5 m-85 -60.63 -36.75 79.41 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.112 . . . . 0.0 111.019 179.97 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -58.97 -54.08 41.07 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.487 1.117 . . . . 0.0 110.998 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 13.3 tp -58.59 -49.06 78.85 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.47 0.747 . . . . 0.0 109.281 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 49' ' ' GLN . . . . . 0.484 ' HB3' HD13 ' A' ' 64' ' ' LEU . 0.2 OUTLIER -57.62 -30.81 65.65 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 110.282 -179.976 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -72.83 -40.21 65.96 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.484 1.115 . . . . 0.0 110.991 -179.965 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 15.2 t80 -68.51 -40.63 80.76 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 110.968 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 52' ' ' ILE . . . . . 0.465 ' CD1' ' HA ' ' A' ' 49' ' ' GLN . 5.1 pt -73.27 -48.24 43.44 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.523 1.14 . . . . 0.0 109.313 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 53' ' ' GLN . . . . . 0.468 ' CB ' ' HG3' ' A' ' 61' ' ' GLN . 0.0 OUTLIER -70.07 -16.94 63.21 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.495 1.122 . . . . 0.0 110.324 -179.983 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -62.14 -12.92 22.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.496 1.123 . . . . 0.0 110.299 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 18.1 tttm -87.22 -12.2 47.49 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 109.274 -179.95 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 56' ' ' PHE . . . . . . . . . . . . . 4.4 m-85 -96.94 144.14 27.33 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.438 1.086 . . . . 0.0 110.989 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 -3.24 13.62 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.47 1.774 . . . . 0.0 111.033 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 58' ' ' TYR . . . . . . . . . . . . . 6.3 m-85 -93.26 154.29 41.5 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 110.954 -179.936 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 59' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 -36.14 2.78 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.546 1.814 . . . . 0.0 111.026 179.943 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 7.0 mp -109.91 142.6 41.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 0.0 109.335 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 61' ' ' GLN . . . . . 0.468 ' HG3' ' CB ' ' A' ' 53' ' ' GLN . 0.5 OUTLIER -88.36 150.98 22.91 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.523 1.139 . . . . 0.0 110.295 -179.947 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 62' ' ' TRP . . . . . . . . . . . . . 0.4 OUTLIER -55.5 -40.95 72.41 Favored 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 108.001 -1.111 . . . . 0.0 108.001 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -64.31 -50.67 66.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 0.0 109.972 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 64' ' ' LEU . . . . . 0.484 HD13 ' HB3' ' A' ' 49' ' ' GLN . 0.5 OUTLIER -62.48 -38.72 90.95 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.453 1.096 . . . . 0.0 109.324 179.99 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 1.9 tt -64.07 -36.12 82.96 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 109.324 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 66' ' ' VAL . . . . . 0.418 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 3.8 t -72.42 -36.29 54.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.437 1.085 . . . . 0.0 109.289 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -72.25 -29.69 64.17 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.491 1.12 . . . . 0.0 109.311 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 13.1 t -76.69 -52.38 17.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 109.322 179.972 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 28.2 t -61.59 -50.24 81.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 109.326 179.959 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . 0.502 ' O ' HG12 ' A' ' 74' ' ' VAL . . . -67.55 -32.65 73.57 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.494 1.121 . . . . 0.0 109.286 179.962 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 71' ' ' GLY . . . . . 0.502 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -68.07 -35.24 83.35 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.546 1.154 . . . . 0.0 111.027 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -72.0 -53.07 14.12 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.438 0.728 . . . . 0.0 109.988 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 78.9 t -59.66 -52.1 64.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.574 1.171 . . . . 0.0 109.269 -179.978 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 74' ' ' VAL . . . . . 0.742 ' O ' HG13 ' A' ' 78' ' ' VAL . 3.2 p -61.22 -33.77 57.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.481 1.113 . . . . 0.0 109.291 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 75' ' ' SER . . . . . 0.502 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 3.3 t -64.67 -39.89 94.46 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.549 1.155 . . . . 0.0 110.015 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 1.2 t80 -66.74 -48.66 68.44 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.487 1.117 . . . . 0.0 110.963 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -62.65 -47.28 90.37 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.543 1.152 . . . . 0.0 110.986 -179.948 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 78' ' ' VAL . . . . . 0.742 HG13 ' O ' ' A' ' 74' ' ' VAL . 11.5 m -69.09 -24.75 28.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.479 0.752 . . . . 0.0 109.294 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 79' ' ' THR . . . . . 0.492 ' CB ' ' O ' ' A' ' 75' ' ' SER . 1.3 m -73.98 -36.17 64.52 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 110.453 179.943 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -73.75 -44.13 57.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 0.0 110.302 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 53.9 t -71.12 -44.02 74.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.131 . . . . 0.0 109.333 179.963 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . 0.502 ' CB ' ' O ' ' A' ' 78' ' ' VAL . 64.0 tt0 -66.57 -32.97 74.65 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 0.0 110.275 -179.982 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 28.3 t -69.04 -47.06 66.31 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.486 1.116 . . . . 0.0 109.972 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -58.86 -49.78 76.45 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.466 1.104 . . . . 0.0 110.306 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 21.2 tttt -66.41 -38.08 86.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.109 . . . . 0.0 109.279 -179.947 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 1.6 m -59.82 -42.94 94.6 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.502 1.126 . . . . 0.0 108.288 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 87' ' ' ASN . . . . . 0.443 ' HA ' ' CE3' ' A' ' 90' ' ' TRP . 1.1 t30 -63.37 -48.32 78.39 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 109.291 -179.954 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 47.3 t30 -57.87 -38.68 76.17 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.501 1.126 . . . . 0.0 109.284 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 1.1 tp -64.74 -40.94 96.16 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 0.0 109.254 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 90' ' ' TRP . . . . . 0.443 ' CE3' ' HA ' ' A' ' 87' ' ' ASN . 28.9 m0 -60.13 -42.17 94.26 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.562 1.164 . . . . 0.0 108.0 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 6.6 tt -64.42 -41.81 96.41 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.489 1.118 . . . . 0.0 109.309 179.969 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 92' ' ' PHE . . . . . 0.57 ' O ' HG22 ' A' ' 95' ' ' THR . 2.6 m-85 -61.14 -47.29 86.89 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.538 1.149 . . . . 0.0 111.028 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -70.59 -26.24 63.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.529 1.143 . . . . 0.0 109.347 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -67.52 -29.61 69.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.116 . . . . 0.0 110.305 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 95' ' ' THR . . . . . 0.57 HG22 ' O ' ' A' ' 92' ' ' PHE . 12.0 t -96.47 0.51 50.44 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.508 1.13 . . . . 0.0 110.381 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 85.84 12.42 71.68 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.539 1.149 . . . . 0.0 111.039 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 97' ' ' GLN . . . . . 0.456 ' HB2' ' CG2' ' A' ' 95' ' ' THR . 5.2 tp60 -72.5 136.08 45.83 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.542 0.789 . . . . 0.0 110.3 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -60.85 149.35 80.81 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 109.266 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 99' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 -177.18 3.29 Favored 'Trans proline' 0 C--N 1.361 1.197 0 O-C-N 124.484 1.781 . . . . 0.0 111.01 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -163.05 114.97 1.52 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 109.329 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -173.94 143.94 0.99 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.488 1.118 . . . . 0.0 109.282 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 2.1 tmm_? -169.82 135.9 1.5 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.481 1.113 . . . . 0.0 110.303 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 1.5 t -174.12 151.71 1.74 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.494 1.121 . . . . 0.0 110.011 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 21.7 p -150.3 150.76 31.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.546 1.154 . . . . 0.0 110.365 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 105' ' ' ASP . . . . . . . . . . . . . 3.6 m-20 -154.01 -56.09 0.11 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.531 1.144 . . . . 0.0 109.3 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 106' ' ' GLN . . . . . . . . . . . . . 1.2 pt20 -50.77 167.55 0.07 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.541 1.15 . . . . 0.0 110.293 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 37.9 ttt180 -109.52 -58.1 2.09 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.479 1.112 . . . . 0.0 110.299 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 28.2 t . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.488 1.117 . . . . 0.0 110.052 -179.959 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.294 0 CA-C-O 120.516 0.198 . . . . 0.0 110.981 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . 0.428 ' CG1' ' HB2' ' A' ' 8' ' ' ARG . 69.0 t -112.78 144.55 20.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.3 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 52.7 m-20 -91.18 -54.31 3.99 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 109.267 -179.982 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -157.57 81.14 0.89 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.557 1.161 . . . . 0.0 109.305 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . 0.431 ' O ' HG23 ' A' ' 9' ' ' VAL . . . -118.19 176.66 16.22 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.565 1.166 . . . . 0.0 111.002 -179.952 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.3 mp -63.85 -42.63 97.54 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.497 0.763 . . . . 0.0 109.29 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 85.5 p -67.44 -37.92 83.73 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.516 1.135 . . . . 0.0 109.962 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.428 ' HB2' ' CG1' ' A' ' 2' ' ' VAL . 0.0 OUTLIER -67.89 -45.98 72.91 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.534 1.146 . . . . 0.0 110.319 -179.996 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.431 HG23 ' O ' ' A' ' 5' ' ' GLY . 53.7 t -65.64 -38.28 81.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.532 1.145 . . . . 0.0 109.285 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . 0.456 ' O ' HG12 ' A' ' 13' ' ' VAL . 6.5 m-20 -64.08 -39.91 95.09 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.45 1.094 . . . . 0.0 109.294 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 71.8 m-20 -69.91 -39.71 76.03 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 109.259 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -57.3 -47.23 82.03 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.552 1.157 . . . . 0.0 109.325 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.456 HG12 ' O ' ' A' ' 10' ' ' ASP . 10.6 p -70.09 -32.61 51.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.114 . . . . 0.0 109.336 179.95 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -57.32 -43.8 83.65 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.11 . . . . 0.0 109.33 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -70.25 -20.96 63.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.116 . . . . 0.0 109.327 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -86.12 -15.24 41.76 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 0.0 109.308 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 1.6 t60 -118.44 97.33 50.69 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 0.0 109.644 179.933 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 170.52 20.24 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.498 1.789 . . . . 0.0 110.983 -179.961 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -144.92 99.68 0.22 Allowed Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.519 1.137 . . . . 0.0 111.024 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -55.01 -48.39 73.43 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.529 0.782 . . . . 0.0 109.307 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -61.8 -54.02 38.66 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.495 1.122 . . . . 0.0 111.024 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -59.01 -41.46 87.74 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.488 0.758 . . . . 0.0 110.29 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 11.2 t80 -62.47 -39.84 94.72 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.524 1.14 . . . . 0.0 111.002 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -61.62 -52.98 62.14 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.45 1.093 . . . . 0.0 109.295 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -55.29 -47.5 75.46 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.463 1.102 . . . . 0.0 109.306 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 1.8 m -61.85 -28.71 69.68 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.512 1.132 . . . . 0.0 108.264 -179.968 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -70.51 -45.33 65.82 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.473 1.108 . . . . 0.0 110.307 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -60.51 -44.86 95.55 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.483 1.114 . . . . 0.0 110.03 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 5.2 t60 -61.61 -48.9 78.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.477 1.11 . . . . 0.0 109.593 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -59.38 -39.98 85.07 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.461 1.101 . . . . 0.0 109.295 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 17.7 t80 -64.61 -34.83 79.19 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.467 1.105 . . . . 0.0 111.009 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 32' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -68.72 -44.5 73.73 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.467 1.105 . . . . 0.0 110.976 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 2.7 tttp -68.62 -40.9 80.16 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 0.0 109.32 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -63.97 -52.92 40.86 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.465 1.103 . . . . 0.0 110.975 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . 0.484 ' O ' HG23 ' A' ' 39' ' ' VAL . 0.5 OUTLIER -59.72 -36.4 65.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.507 0.769 . . . . 0.0 109.322 179.966 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 50.6 t80 -61.44 -48.15 82.46 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.525 1.141 . . . . 0.0 110.963 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 3.3 m -63.02 -37.02 85.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 110.399 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -66.72 -49.22 66.74 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.453 1.096 . . . . 0.0 110.977 -179.944 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.484 HG23 ' O ' ' A' ' 35' ' ' VAL . 85.2 t -63.52 -29.86 48.35 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.556 1.16 . . . . 0.0 109.315 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 40' ' ' THR . . . . . 0.439 HG22 ' O ' ' A' ' 40' ' ' THR . 42.5 m -81.31 7.13 12.25 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 110.373 -179.946 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -81.1 7.75 59.29 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.528 1.143 . . . . 0.0 110.985 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 33.5 m 64.42 64.57 0.69 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 0.753 . . . . 0.0 110.457 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . 0.451 ' O ' ' N ' ' A' ' 46' ' ' PHE . . . -72.15 -19.58 78.63 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.553 1.158 . . . . 0.0 111.02 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 1.2 ttt -37.12 -45.3 0.6 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.532 0.784 . . . . 0.0 111.016 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -54.1 -51.32 64.54 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.566 1.167 . . . . 0.0 109.321 180.0 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . 0.451 ' N ' ' O ' ' A' ' 43' ' ' GLY . 1.7 m-85 -59.78 -35.27 74.31 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.449 1.093 . . . . 0.0 111.011 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -70.24 -38.17 71.69 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.488 1.118 . . . . 0.0 110.977 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -62.86 -49.52 74.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 0.749 . . . . 0.0 109.284 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 14.5 pt20 -65.87 -35.8 81.67 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.516 1.135 . . . . 0.0 110.316 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 50' ' ' MET . . . . . 0.406 ' SD ' HD12 ' A' ' 64' ' ' LEU . 22.5 ttp -65.3 -45.67 83.47 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 1.106 . . . . 0.0 111.019 179.949 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 2.2 t80 -63.11 -44.71 94.88 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.478 1.111 . . . . 0.0 110.971 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 32.9 mt -66.89 -37.44 79.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.548 1.155 . . . . 0.0 109.307 -179.982 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 53' ' ' GLN . . . . . 0.414 ' HB3' ' NE2' ' A' ' 61' ' ' GLN . 31.3 mt-30 -77.8 -15.93 58.72 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.521 1.138 . . . . 0.0 110.305 179.963 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -73.27 -2.11 20.6 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.544 1.152 . . . . 0.0 110.304 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -82.7 5.78 20.13 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.137 . . . . 0.0 109.355 179.962 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 56' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -80.36 145.71 60.32 Favored Pre-proline 0 C--N 1.326 -0.451 0 O-C-N 124.464 1.102 . . . . 0.0 111.005 -179.977 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 0.53 8.79 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.517 1.798 . . . . 0.0 111.017 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 58' ' ' TYR . . . . . . . . . . . . . 48.1 m-85 -89.72 162.18 36.78 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.486 1.116 . . . . 0.0 111.021 179.966 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 59' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.05 -55.15 0.08 OUTLIER 'Trans proline' 0 C--N 1.359 1.12 0 O-C-N 124.525 1.802 . . . . 0.0 110.945 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 3.5 mp -105.94 144.08 33.17 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.456 1.098 . . . . 0.0 109.282 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 61' ' ' GLN . . . . . 0.5 ' O ' ' CB ' ' A' ' 65' ' ' LEU . 1.4 mm100 -87.8 162.53 16.94 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.542 1.151 . . . . 0.0 110.282 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 62' ' ' TRP . . . . . . . . . . . . . 10.2 t-105 -70.27 -41.15 73.82 Favored 'General case' 0 C--N 1.325 -0.47 0 N-CA-C 107.97 -1.122 . . . . 0.0 107.97 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 63' ' ' SER . . . . . 0.461 ' O ' ' HB2' ' A' ' 67' ' ' ALA . 1.7 t -72.04 -39.17 69.28 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 110.007 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 64' ' ' LEU . . . . . 0.417 ' O ' HG23 ' A' ' 68' ' ' VAL . 5.7 tt -74.27 -38.91 63.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.476 1.11 . . . . 0.0 109.303 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 65' ' ' LEU . . . . . 0.5 ' CB ' ' O ' ' A' ' 61' ' ' GLN . 30.7 tp -66.97 -44.39 80.6 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.518 1.136 . . . . 0.0 109.306 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 66' ' ' VAL . . . . . 0.628 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 1.8 p -72.43 -31.76 39.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.552 1.158 . . . . 0.0 109.302 179.963 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . 0.461 ' HB2' ' O ' ' A' ' 63' ' ' SER . . . -72.47 -31.79 65.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.13 . . . . 0.0 109.312 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 68' ' ' VAL . . . . . 0.417 HG23 ' O ' ' A' ' 64' ' ' LEU . 8.3 t -78.38 -53.12 14.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.461 1.101 . . . . 0.0 109.316 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 69' ' ' VAL . . . . . 0.456 ' O ' HG23 ' A' ' 73' ' ' VAL . 54.7 t -60.9 -50.5 80.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.472 1.108 . . . . 0.0 109.305 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . 0.628 ' HB3' ' O ' ' A' ' 66' ' ' VAL . . . -70.19 -31.85 69.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.518 1.136 . . . . 0.0 109.261 -179.971 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . -65.11 -41.61 96.99 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.471 1.107 . . . . 0.0 110.977 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -70.45 -53.03 18.01 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.478 0.752 . . . . 0.0 110.015 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 73' ' ' VAL . . . . . 0.456 HG23 ' O ' ' A' ' 69' ' ' VAL . 92.2 t -55.13 -49.11 74.6 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.495 1.122 . . . . 0.0 109.322 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 74' ' ' VAL . . . . . 0.476 ' O ' HG23 ' A' ' 78' ' ' VAL . 46.8 t -65.95 -30.84 51.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.121 . . . . 0.0 109.32 179.964 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 75' ' ' SER . . . . . 0.483 ' O ' ' CB ' ' A' ' 79' ' ' THR . 0.4 OUTLIER -66.22 -45.14 81.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.128 . . . . 0.0 109.979 179.996 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 3.3 t80 -66.21 -51.24 59.63 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.122 . . . . 0.0 110.99 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -60.17 -49.17 81.53 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.483 1.115 . . . . 0.0 111.022 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 78' ' ' VAL . . . . . 0.476 HG23 ' O ' ' A' ' 74' ' ' VAL . 76.6 t -66.36 -27.87 41.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.464 0.744 . . . . 0.0 109.298 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 79' ' ' THR . . . . . 0.483 ' CB ' ' O ' ' A' ' 75' ' ' SER . 1.3 m -70.82 -36.2 72.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 0.0 110.418 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.93 -44.15 61.52 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 110.299 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 72.3 t -70.52 -36.95 68.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.47 1.106 . . . . 0.0 109.3 179.976 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . 0.513 ' O ' ' CB ' ' A' ' 86' ' ' CYS . 32.9 tt0 -72.49 -30.6 64.67 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.481 1.113 . . . . 0.0 110.331 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 33.4 t -72.06 -43.97 64.06 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 0.0 109.988 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -64.94 -47.4 77.83 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.477 1.11 . . . . 0.0 110.257 -179.967 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -69.92 -31.77 69.71 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 0.0 109.312 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 86' ' ' CYS . . . . . 0.513 ' CB ' ' O ' ' A' ' 82' ' ' GLU . 13.0 t -70.44 -34.01 71.97 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.538 1.149 . . . . 0.0 108.315 179.945 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 1.6 t-20 -69.21 -46.58 67.05 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.561 1.163 . . . . 0.0 109.266 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 1.3 m120 -63.16 -45.91 89.63 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.531 1.145 . . . . 0.0 109.342 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 2.1 mm? -59.91 -41.25 91.27 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.472 1.108 . . . . 0.0 109.29 179.961 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 90' ' ' TRP . . . . . 0.478 ' HA ' HD23 ' A' ' 93' ' ' LEU . 0.8 OUTLIER -61.17 -44.86 96.64 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 108.022 -179.992 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -56.98 -47.88 79.73 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 109.301 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 5.1 m-85 -57.56 -46.93 83.35 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.477 1.111 . . . . 0.0 111.03 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 93' ' ' LEU . . . . . 0.594 ' C ' HD12 ' A' ' 93' ' ' LEU . 0.2 OUTLIER -60.52 -44.31 96.17 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.486 1.116 . . . . 0.0 109.306 179.982 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 14.6 mt-10 -57.94 -24.22 56.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 110.294 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 95' ' ' THR . . . . . 0.515 HG22 ' O ' ' A' ' 95' ' ' THR . 44.6 m -92.31 17.51 9.68 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.548 1.155 . . . . 0.0 110.393 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 66.37 19.16 68.31 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.473 1.108 . . . . 0.0 111.015 -179.975 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 2.5 tp60 -79.44 124.48 28.49 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.482 0.754 . . . . 0.0 110.287 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -62.86 149.34 90.07 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.431 1.082 . . . . 0.0 109.302 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 99' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.04 -175.07 2.18 Favored 'Trans proline' 0 C--N 1.361 1.201 0 O-C-N 124.488 1.783 . . . . 0.0 111.011 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -61.53 -60.88 3.02 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 0.0 109.302 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -126.93 151.58 48.28 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.126 . . . . 0.0 109.329 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -116.11 140.18 49.55 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.511 1.132 . . . . 0.0 110.35 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 176.63 139.16 0.06 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.467 1.104 . . . . 0.0 109.992 -179.949 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 10.0 t -151.45 155.33 38.36 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.47 1.107 . . . . 0.0 110.388 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 105' ' ' ASP . . . . . . . . . . . . . 24.2 p30 -136.76 168.15 20.09 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 1.123 . . . . 0.0 109.287 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 106' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -166.01 139.05 4.14 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.563 1.164 . . . . 0.0 110.316 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 1.3 ttm180 -149.86 143.42 25.3 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.116 . . . . 0.0 110.295 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.531 1.145 . . . . 0.0 109.993 -179.956 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.297 0 CA-C-O 120.535 0.207 . . . . 0.0 110.98 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 73.0 t -134.01 143.99 36.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.469 1.106 . . . . 0.0 109.356 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -160.97 108.44 1.51 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.556 1.16 . . . . 0.0 109.279 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -176.13 110.93 0.1 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.496 1.123 . . . . 0.0 109.337 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -148.22 135.36 5.48 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.564 1.165 . . . . 0.0 110.995 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 2.8 pp -82.55 -33.54 28.13 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 0.763 . . . . 0.0 109.333 179.957 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 15.0 t -69.93 -37.43 75.9 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.518 1.137 . . . . 0.0 109.98 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -64.79 -45.52 85.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 1.142 . . . . 0.0 110.342 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.547 ' O ' HG13 ' A' ' 13' ' ' VAL . 76.3 t -71.62 -32.66 46.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.515 1.134 . . . . 0.0 109.312 179.956 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 8.1 m-20 -67.93 -39.89 83.43 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 0.0 109.272 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 1.6 t0 -73.44 -33.25 64.83 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.497 1.123 . . . . 0.0 109.284 -179.955 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -64.94 -50.37 66.69 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.115 . . . . 0.0 109.297 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.547 HG13 ' O ' ' A' ' 9' ' ' VAL . 19.9 m -66.92 -35.89 75.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.108 . . . . 0.0 109.306 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -59.52 -42.07 91.43 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 109.337 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -65.08 -21.18 66.78 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.478 1.111 . . . . 0.0 109.299 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -91.44 -36.1 13.97 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.481 1.113 . . . . 0.0 109.272 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 4.5 t60 -132.66 69.09 79.63 Favored Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.512 1.133 . . . . 0.0 109.601 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 -53.53 0.1 OUTLIER 'Trans proline' 0 C--N 1.36 1.132 0 O-C-N 124.506 1.793 . . . . 0.0 110.978 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 124.49 -80.39 0.36 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.487 1.117 . . . . 0.0 111.02 -179.951 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 7.0 mp -84.89 -40.84 16.57 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.481 0.754 . . . . 0.0 109.28 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -54.05 -40.31 65.88 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.498 1.124 . . . . 0.0 110.995 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 2.5 tp10 -60.89 -44.38 97.18 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 0.746 . . . . 0.0 110.312 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 1.6 m-85 -60.81 -47.68 85.23 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.127 . . . . 0.0 110.973 -179.958 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . 0.701 ' HB1' ' CD ' ' A' ' 99' ' ' PRO . . . -55.3 -52.93 61.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.433 1.083 . . . . 0.0 109.34 179.956 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . 0.463 ' HB2' HD12 ' A' ' 89' ' ' LEU . . . -61.82 -31.62 71.87 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 109.267 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 27.4 t -69.05 -29.01 67.06 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 0.0 108.307 -179.962 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -73.68 -53.44 10.41 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.479 1.112 . . . . 0.0 110.313 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 46.4 p -59.79 -33.07 71.23 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.452 1.095 . . . . 0.0 109.971 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . 0.412 ' CD2' ' HG2' ' A' ' 82' ' ' GLU . 1.9 m80 -69.82 -48.05 60.48 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.489 1.118 . . . . 0.0 109.588 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -53.56 -47.23 70.25 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 109.262 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 8.0 t80 -61.14 -51.2 70.07 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.475 1.109 . . . . 0.0 110.993 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 32' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -58.07 -34.23 69.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.105 . . . . 0.0 110.975 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -69.61 -45.0 69.57 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.49 1.119 . . . . 0.0 109.326 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -58.22 -41.36 94.81 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.526 1.141 . . . . 0.0 111.029 179.956 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 65.7 t -66.68 -46.36 86.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.544 0.79 . . . . 0.0 109.257 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 36' ' ' PHE . . . . . 0.539 ' O ' HG22 ' A' ' 39' ' ' VAL . 3.0 t80 -52.27 -46.21 65.75 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.54 1.15 . . . . 0.0 110.993 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 5.9 m -70.87 -33.75 70.92 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 110.413 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 67.2 t80 -66.28 -39.52 89.45 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.461 1.101 . . . . 0.0 111.028 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.539 HG22 ' O ' ' A' ' 36' ' ' PHE . 33.7 m -74.16 -37.93 47.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.556 1.16 . . . . 0.0 109.308 179.958 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 40' ' ' THR . . . . . 0.456 HG22 ' N ' ' A' ' 41' ' ' GLY . 17.3 m -49.96 -97.91 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.134 . . . . 0.0 110.366 -179.957 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 41' ' ' GLY . . . . . 0.456 ' N ' HG22 ' A' ' 40' ' ' THR . . . 58.09 14.12 16.86 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.516 1.135 . . . . 0.0 111.016 -179.964 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 42' ' ' THR . . . . . 0.42 HG22 HG23 ' A' ' 40' ' ' THR . 11.9 t -98.65 23.9 8.13 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 0.781 . . . . 0.0 110.422 179.952 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -72.37 -28.01 68.68 Favored Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.467 1.104 . . . . 0.0 111.005 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -56.07 -39.82 72.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 0.764 . . . . 0.0 110.964 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -64.47 -51.13 64.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.478 1.111 . . . . 0.0 109.313 -179.96 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . 0.469 ' HB3' ' CG2' ' A' ' 66' ' ' VAL . 15.7 m-85 -61.15 -31.86 71.58 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.499 1.124 . . . . 0.0 111.007 179.944 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -67.7 -48.0 58.39 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.483 1.115 . . . . 0.0 111.004 -179.966 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -59.55 -49.22 78.6 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.52 0.777 . . . . 0.0 109.278 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -57.6 -43.2 84.48 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.109 . . . . 0.0 110.334 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -66.15 -38.44 88.11 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.137 . . . . 0.0 110.989 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 1.9 t80 -61.85 -41.73 98.17 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.12 . . . . 0.0 110.978 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 89.1 mt -69.08 -41.79 81.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.546 1.154 . . . . 0.0 109.354 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 48.9 tt0 -72.78 -16.77 61.62 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 0.0 110.316 179.939 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 54' ' ' ARG . . . . . 0.402 ' HD2' ' CE3' ' A' ' 62' ' ' TRP . 0.0 OUTLIER -68.8 -7.19 31.9 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.471 1.107 . . . . 0.0 110.318 179.995 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 8.8 tttt -82.85 -5.52 59.02 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.464 1.102 . . . . 0.0 109.316 -179.975 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 56' ' ' PHE . . . . . 0.407 ' HA ' ' HD3' ' A' ' 57' ' ' PRO . 0.7 OUTLIER -100.1 136.62 20.07 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.102 . . . . 0.0 110.996 -179.975 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 57' ' ' PRO . . . . . 0.407 ' HD3' ' HA ' ' A' ' 56' ' ' PHE . 18.4 Cg_endo -74.95 85.56 1.51 Allowed 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.47 1.774 . . . . 0.0 110.997 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 58' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -116.06 152.66 47.95 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.534 1.146 . . . . 0.0 111.015 179.963 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 59' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.93 -28.97 8.84 Favored 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.48 1.779 . . . . 0.0 111.018 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 4.6 mp -81.53 144.15 31.52 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.106 . . . . 0.0 109.277 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 61' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -87.79 152.5 22.07 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.0 110.342 179.959 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 62' ' ' TRP . . . . . 0.402 ' CE3' ' HD2' ' A' ' 54' ' ' ARG . 0.2 OUTLIER -61.47 -33.77 74.33 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.544 1.153 . . . . 0.0 107.968 -179.979 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 63' ' ' SER . . . . . 0.403 ' O ' ' CB ' ' A' ' 67' ' ' ALA . 0.3 OUTLIER -71.98 -40.26 68.73 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.525 1.141 . . . . 0.0 109.963 -179.974 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 64' ' ' LEU . . . . . 0.781 ' O ' HG23 ' A' ' 68' ' ' VAL . 0.5 OUTLIER -74.0 -36.95 64.55 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.135 . . . . 0.0 109.319 -179.953 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -68.32 -44.5 75.24 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.515 1.134 . . . . 0.0 109.286 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 66' ' ' VAL . . . . . 0.613 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 1.5 p -72.14 -32.3 42.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.466 1.104 . . . . 0.0 109.305 -179.975 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . 0.403 ' CB ' ' O ' ' A' ' 63' ' ' SER . . . -73.18 -30.01 63.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 0.0 109.333 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 68' ' ' VAL . . . . . 0.781 HG23 ' O ' ' A' ' 64' ' ' LEU . 40.3 t -78.19 -52.84 15.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.473 1.108 . . . . 0.0 109.319 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 42.3 t -62.54 -50.18 80.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.492 1.12 . . . . 0.0 109.323 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . 0.613 ' HB3' ' O ' ' A' ' 66' ' ' VAL . . . -69.22 -32.19 71.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.553 1.158 . . . . 0.0 109.313 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 71' ' ' GLY . . . . . 0.503 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -67.11 -39.73 92.76 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.478 1.111 . . . . 0.0 111.0 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 2.1 t -71.6 -52.71 16.68 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 0.766 . . . . 0.0 110.044 179.957 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 53.9 t -57.51 -51.93 63.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.112 . . . . 0.0 109.287 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 74' ' ' VAL . . . . . 0.61 HG12 ' O ' ' A' ' 70' ' ' ALA . 3.5 p -64.08 -30.65 50.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.456 1.097 . . . . 0.0 109.272 -179.956 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 75' ' ' SER . . . . . 0.503 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 2.6 t -66.89 -44.05 81.84 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.539 1.149 . . . . 0.0 109.976 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 3.4 m-85 -64.83 -51.23 63.24 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.49 1.119 . . . . 0.0 111.034 179.96 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -62.2 -48.32 83.64 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.512 1.133 . . . . 0.0 110.993 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 78' ' ' VAL . . . . . 0.587 HG12 ' CD ' ' A' ' 82' ' ' GLU . 74.8 t -66.07 -25.44 35.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.487 0.757 . . . . 0.0 109.245 -179.962 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 79' ' ' THR . . . . . 0.486 ' CB ' ' O ' ' A' ' 75' ' ' SER . 1.5 m -75.24 -36.03 61.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.45 1.094 . . . . 0.0 110.428 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -71.41 -44.1 65.55 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 110.272 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . 0.551 HG22 ' HA ' ' A' ' 78' ' ' VAL . 17.0 m -69.66 -45.02 78.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.478 1.111 . . . . 0.0 109.276 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . 0.587 ' CD ' HG12 ' A' ' 78' ' ' VAL . 90.2 mt-10 -65.7 -31.39 72.37 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.474 1.109 . . . . 0.0 110.301 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 34.6 t -69.01 -48.64 62.52 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.495 1.122 . . . . 0.0 110.022 179.962 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -65.09 -49.97 67.93 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 110.336 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -63.62 -32.01 73.36 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 109.306 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 86' ' ' CYS . . . . . 0.501 ' CB ' ' O ' ' A' ' 82' ' ' GLU . 7.3 t -67.0 -43.91 81.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.531 1.144 . . . . 0.0 108.299 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 34.6 t30 -60.41 -49.17 78.65 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.46 1.1 . . . . 0.0 109.291 -179.944 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -61.07 -42.64 98.87 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 0.0 109.289 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 89' ' ' LEU . . . . . 0.688 ' O ' HD13 ' A' ' 93' ' ' LEU . 2.1 mm? -63.09 -32.98 74.48 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.126 . . . . 0.0 109.28 -179.954 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 16.9 t90 -65.56 -47.47 75.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.134 . . . . 0.0 107.986 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -57.52 -46.51 83.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.133 . . . . 0.0 109.282 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -62.13 -45.25 94.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.466 1.104 . . . . 0.0 110.963 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 93' ' ' LEU . . . . . 0.688 HD13 ' O ' ' A' ' 89' ' ' LEU . 6.5 mp -54.88 -41.56 71.0 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 109.315 -179.965 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 20.2 tt0 -57.52 -16.77 10.79 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.479 1.112 . . . . 0.0 110.324 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 22.2 m -105.15 -19.68 13.74 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.139 . . . . 0.0 110.437 179.961 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 76.68 14.96 81.97 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.473 1.108 . . . . 0.0 110.983 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -93.49 119.24 32.32 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 0.773 . . . . 0.0 110.357 179.968 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 98' ' ' LEU . . . . . 0.427 ' HG ' ' HB2' ' A' ' 24' ' ' ALA . 5.9 mp -78.12 148.27 74.54 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.566 1.166 . . . . 0.0 109.294 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 99' ' ' PRO . . . . . 0.701 ' CD ' ' HB1' ' A' ' 24' ' ' ALA . 18.5 Cg_endo -74.94 -67.65 0.02 OUTLIER 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.473 1.775 . . . . 0.0 111.018 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -162.97 148.79 12.04 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.521 1.138 . . . . 0.0 109.272 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 9.1 p-10 -105.12 137.08 43.45 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.464 1.102 . . . . 0.0 109.338 179.944 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 176.02 112.98 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 110.305 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -168.3 162.91 12.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 0.0 109.991 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 16.7 m -121.62 158.17 29.2 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.547 1.155 . . . . 0.0 110.399 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 105' ' ' ASP . . . . . . . . . . . . . 9.4 t70 -111.25 -55.74 2.46 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.534 1.146 . . . . 0.0 109.27 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 106' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -144.61 165.14 28.86 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.531 1.144 . . . . 0.0 110.315 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 2.9 tmt_? -92.69 -56.88 2.85 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 110.313 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 38.7 t . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.525 1.141 . . . . 0.0 110.006 179.948 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.287 0 CA-C-O 120.524 0.202 . . . . 0.0 110.999 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 65.7 t -106.97 136.97 40.12 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.489 1.118 . . . . 0.0 109.336 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 5.1 m-20 58.06 162.45 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.463 1.102 . . . . 0.0 109.322 -179.959 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER 47.95 53.08 12.05 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.556 1.16 . . . . 0.0 109.357 -179.964 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -138.25 99.59 0.28 Allowed Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.496 1.123 . . . . 0.0 111.0 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.402 ' O ' HG12 ' A' ' 9' ' ' VAL . 1.1 pp -87.6 -38.2 16.14 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.454 0.738 . . . . 0.0 109.246 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -70.11 -40.48 74.88 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 110.005 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -58.22 -48.35 80.66 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.472 1.107 . . . . 0.0 110.293 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.602 ' O ' HG12 ' A' ' 13' ' ' VAL . 13.5 p -67.66 -36.96 77.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.523 1.139 . . . . 0.0 109.295 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . 0.519 ' O ' ' HB2' ' A' ' 14' ' ' ALA . 11.1 t70 -62.31 -32.26 72.98 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.48 1.113 . . . . 0.0 109.262 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 2.0 t0 -77.01 -48.27 18.39 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.499 1.124 . . . . 0.0 109.313 -179.964 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -53.43 -51.15 63.56 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.518 1.136 . . . . 0.0 109.262 -179.952 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.602 HG12 ' O ' ' A' ' 9' ' ' VAL . 14.6 p -66.38 -41.13 88.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 0.0 109.28 -179.96 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.519 ' HB2' ' O ' ' A' ' 10' ' ' ASP . . . -57.29 -29.92 64.28 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 109.301 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -73.95 -17.21 61.04 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.125 . . . . 0.0 109.312 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -98.14 -37.14 9.83 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.487 1.117 . . . . 0.0 109.311 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . 0.426 ' CG ' ' HA3' ' A' ' 21' ' ' GLY . 0.8 OUTLIER -133.05 69.05 78.85 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.517 1.136 . . . . 0.0 109.588 179.995 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 55.61 4.02 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.488 1.783 . . . . 0.0 111.012 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -168.05 -134.78 1.77 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.537 1.148 . . . . 0.0 110.957 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.575 HD13 ' HB2' ' A' ' 23' ' ' TYR . 0.3 OUTLIER -85.02 -16.11 41.85 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.514 0.773 . . . . 0.0 109.291 -179.99 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' GLY . . . . . 0.426 ' HA3' ' CG ' ' A' ' 17' ' ' HIS . . . -50.92 -40.7 43.14 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.478 1.111 . . . . 0.0 110.998 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -58.99 -49.1 79.19 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.548 0.793 . . . . 0.0 110.311 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' TYR . . . . . 0.575 ' HB2' HD13 ' A' ' 20' ' ' LEU . 8.9 m-85 -64.95 -39.81 94.06 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.471 1.107 . . . . 0.0 110.939 -179.948 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -66.17 -32.54 74.04 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 0.0 109.343 -179.971 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -68.17 -48.94 63.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.537 1.148 . . . . 0.0 109.316 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 6.6 t -64.01 -29.1 70.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.111 . . . . 0.0 108.32 179.971 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -70.02 -52.36 24.8 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.463 1.102 . . . . 0.0 110.294 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 28' ' ' SER . . . . . 0.495 ' O ' ' CB ' ' A' ' 32' ' ' MET . 0.6 OUTLIER -63.37 -27.03 69.03 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.46 1.1 . . . . 0.0 109.999 -179.99 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -70.93 -48.99 50.52 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 109.606 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -64.23 -51.93 61.24 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 109.333 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -58.87 -48.72 80.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.541 1.151 . . . . 0.0 111.046 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 32' ' ' MET . . . . . 0.495 ' CB ' ' O ' ' A' ' 28' ' ' SER . 3.7 ttm -58.33 -42.59 87.13 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.512 1.132 . . . . 0.0 110.97 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 55.4 tttt -58.23 -49.37 77.31 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 109.322 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -60.34 -46.39 94.4 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.487 1.117 . . . . 0.0 110.975 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . 0.403 ' O ' HG12 ' A' ' 39' ' ' VAL . 23.0 t -60.94 -37.55 77.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.453 0.737 . . . . 0.0 109.289 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 3.8 t80 -63.35 -44.0 96.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.549 1.156 . . . . 0.0 111.011 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 1.8 m -66.55 -33.91 76.74 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.484 1.115 . . . . 0.0 110.364 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 31.7 t80 -70.48 -56.15 7.26 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.442 1.089 . . . . 0.0 110.99 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.403 HG12 ' O ' ' A' ' 35' ' ' VAL . 14.5 p -56.8 -35.27 45.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.464 1.103 . . . . 0.0 109.302 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 40' ' ' THR . . . . . 0.447 HG22 ' O ' ' A' ' 40' ' ' THR . 50.5 m -82.71 7.37 15.11 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 0.0 110.37 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -63.95 -18.91 62.8 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.515 1.134 . . . . 0.0 110.984 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 42' ' ' THR . . . . . 0.41 ' O ' HG23 ' A' ' 42' ' ' THR . 9.0 t -159.32 43.11 0.23 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 0.762 . . . . 0.0 110.436 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -72.37 -19.88 79.04 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.495 1.122 . . . . 0.0 111.0 -179.948 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -56.05 -44.01 78.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.454 0.738 . . . . 0.0 111.008 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -50.95 -51.31 53.66 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.45 1.094 . . . . 0.0 109.29 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 2.5 m-85 -60.78 -41.37 95.43 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.495 1.122 . . . . 0.0 111.007 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -63.5 -34.23 89.4 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.464 1.103 . . . . 0.0 111.022 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . 0.448 ' O ' HG22 ' A' ' 52' ' ' ILE . 0.8 OUTLIER -67.98 -49.58 60.83 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.464 0.744 . . . . 0.0 109.28 -179.984 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 49' ' ' GLN . . . . . 0.495 ' O ' ' CB ' ' A' ' 53' ' ' GLN . 0.7 OUTLIER -64.6 -31.84 73.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 110.315 179.999 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -69.68 -48.12 60.83 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.455 1.097 . . . . 0.0 110.989 -179.978 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 1.9 m-85 -60.03 -45.24 93.46 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.539 1.149 . . . . 0.0 110.979 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 52' ' ' ILE . . . . . 0.448 HG22 ' O ' ' A' ' 48' ' ' LEU . 10.2 tt -74.06 -26.01 20.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 0.0 109.314 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 53' ' ' GLN . . . . . 0.495 ' CB ' ' O ' ' A' ' 49' ' ' GLN . 2.0 tm0? -80.27 -18.65 48.73 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.107 . . . . 0.0 110.311 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -73.94 -1.94 21.86 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 110.317 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -85.84 9.84 15.5 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 0.0 109.293 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 56' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -80.83 145.53 57.85 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.474 1.109 . . . . 0.0 110.941 -179.938 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 -6.2 17.77 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.463 1.77 . . . . 0.0 110.998 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 58' ' ' TYR . . . . . 0.4 ' CD2' ' HD2' ' A' ' 59' ' ' PRO . 0.1 OUTLIER -101.1 162.22 21.23 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 111.027 -179.982 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 59' ' ' PRO . . . . . 0.4 ' HD2' ' CD2' ' A' ' 58' ' ' TYR . 18.3 Cg_endo -75.0 -52.18 0.11 Allowed 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.507 1.793 . . . . 0.0 111.005 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . 0.642 ' O ' HD12 ' A' ' 60' ' ' LEU . 4.6 pp -114.11 133.11 55.78 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.518 1.137 . . . . 0.0 109.313 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 61' ' ' GLN . . . . . 0.425 ' O ' ' N ' ' A' ' 65' ' ' LEU . 0.0 OUTLIER -90.62 159.67 16.31 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.518 1.136 . . . . 0.0 110.26 -179.973 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 62' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -61.85 -36.73 82.05 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 0.0 108.044 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 63' ' ' SER . . . . . 0.648 ' O ' HG12 ' A' ' 66' ' ' VAL . 3.5 t -63.06 -52.18 63.77 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.461 1.101 . . . . 0.0 109.997 179.948 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 64' ' ' LEU . . . . . 0.413 ' O ' HG23 ' A' ' 68' ' ' VAL . 0.2 OUTLIER -70.04 -29.84 66.98 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.133 . . . . 0.0 109.324 -179.987 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 65' ' ' LEU . . . . . 0.63 HD13 HD13 ' A' ' 60' ' ' LEU . 41.5 tp -66.27 -43.74 85.56 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.483 1.115 . . . . 0.0 109.323 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 66' ' ' VAL . . . . . 0.648 HG12 ' O ' ' A' ' 63' ' ' SER . 8.4 p -72.72 -31.67 37.8 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.475 1.109 . . . . 0.0 109.301 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -71.18 -36.17 71.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 0.0 109.302 179.959 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 68' ' ' VAL . . . . . 0.413 HG23 ' O ' ' A' ' 64' ' ' LEU . 24.3 t -75.71 -53.17 16.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.464 1.103 . . . . 0.0 109.293 -179.969 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 46.2 t -58.53 -50.27 79.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.532 1.145 . . . . 0.0 109.307 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . 0.636 ' O ' HG12 ' A' ' 74' ' ' VAL . . . -67.92 -30.91 70.35 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.119 . . . . 0.0 109.303 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 71' ' ' GLY . . . . . 0.488 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -67.75 -36.92 88.2 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.566 1.167 . . . . 0.0 110.994 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -72.47 -52.99 13.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.505 0.768 . . . . 0.0 110.038 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 96.6 t -59.02 -52.11 64.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 0.0 109.271 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 74' ' ' VAL . . . . . 0.651 ' O ' HG23 ' A' ' 78' ' ' VAL . 4.1 p -61.99 -33.51 58.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.529 1.143 . . . . 0.0 109.279 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 75' ' ' SER . . . . . 0.488 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 1.6 m -61.52 -49.22 77.61 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.534 1.146 . . . . 0.0 109.97 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 2.2 t80 -60.9 -51.48 69.1 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.504 1.128 . . . . 0.0 110.997 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -60.47 -37.46 93.28 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.568 1.167 . . . . 0.0 110.988 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 78' ' ' VAL . . . . . 0.651 HG23 ' O ' ' A' ' 74' ' ' VAL . 48.7 t -73.24 -26.95 23.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.544 0.791 . . . . 0.0 109.292 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 79' ' ' THR . . . . . 0.484 ' O ' ' CB ' ' A' ' 83' ' ' SER . 0.4 OUTLIER -73.55 -36.51 65.66 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.448 1.093 . . . . 0.0 110.379 -179.999 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -73.92 -44.32 55.49 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.132 . . . . 0.0 110.329 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 79.7 t -70.94 -40.6 76.57 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.485 1.115 . . . . 0.0 109.287 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . 0.508 ' O ' ' CB ' ' A' ' 86' ' ' CYS . 0.9 OUTLIER -73.54 -26.43 60.85 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.469 1.106 . . . . 0.0 110.296 -179.988 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . 0.484 ' CB ' ' O ' ' A' ' 79' ' ' THR . 3.3 m -71.6 -49.05 43.97 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 110.001 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 8.2 tt0 -65.45 -45.35 84.11 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.135 . . . . 0.0 110.31 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.81 -40.38 88.06 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 109.314 179.952 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 86' ' ' CYS . . . . . 0.508 ' CB ' ' O ' ' A' ' 82' ' ' GLU . 9.6 t -61.79 -43.04 99.63 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.51 1.131 . . . . 0.0 108.334 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 21.1 t-20 -60.48 -50.05 75.1 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 0.0 109.29 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -58.82 -40.59 84.6 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.522 1.139 . . . . 0.0 109.289 -179.945 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -59.53 -42.82 93.19 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.527 1.142 . . . . 0.0 109.306 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 90' ' ' TRP . . . . . 0.491 ' CD1' ' C ' ' A' ' 90' ' ' TRP . 0.1 OUTLIER -60.35 -44.32 95.67 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.565 1.166 . . . . 0.0 108.022 179.986 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 91' ' ' LEU . . . . . 0.435 ' O ' ' CB ' ' A' ' 95' ' ' THR . 2.9 mt -63.87 -30.68 71.74 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.456 1.097 . . . . 0.0 109.3 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 3.0 m-85 -74.96 -38.55 61.67 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.537 1.148 . . . . 0.0 111.026 179.965 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 93' ' ' LEU . . . . . 0.487 HD23 ' N ' ' A' ' 94' ' ' GLU . 1.1 tt -66.85 -46.06 76.25 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.487 1.117 . . . . 0.0 109.25 -179.926 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 94' ' ' GLU . . . . . 0.487 ' N ' HD23 ' A' ' 93' ' ' LEU . 0.0 OUTLIER -73.98 -14.89 61.1 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.5 1.125 . . . . 0.0 110.284 -179.981 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 95' ' ' THR . . . . . 0.435 ' CB ' ' O ' ' A' ' 91' ' ' LEU . 1.6 m -89.02 -14.05 37.37 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.473 1.108 . . . . 0.0 110.371 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 92.19 22.61 29.36 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.477 1.111 . . . . 0.0 110.993 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 1.5 tp60 -86.22 149.42 25.1 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.48 0.753 . . . . 0.0 110.318 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -74.42 149.33 86.49 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 0.0 109.294 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 99' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 -164.83 0.25 Allowed 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.551 1.816 . . . . 0.0 110.991 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -126.45 91.8 3.43 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.5 1.125 . . . . 0.0 109.26 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER 65.87 144.9 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.491 1.119 . . . . 0.0 109.274 179.959 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 14.5 ttt85 -153.86 140.63 19.07 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.476 1.11 . . . . 0.0 110.317 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 88.0 p -112.24 148.68 33.6 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.54 1.15 . . . . 0.0 109.999 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 20.2 m -144.66 128.89 17.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.552 1.157 . . . . 0.0 110.407 179.961 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 105' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -139.37 139.87 37.32 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 109.301 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 106' ' ' GLN . . . . . . . . . . . . . 1.5 mm-40 -87.84 158.01 18.84 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.539 1.15 . . . . 0.0 110.306 -179.971 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 1.4 ttt180 -75.18 159.25 31.83 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 1.104 . . . . 0.0 110.293 180.0 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 5.0 t . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.522 1.139 . . . . 0.0 110.03 -179.978 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.265 0 CA-C-O 120.529 0.204 . . . . 0.0 110.991 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 9.2 p -87.0 134.88 26.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.443 1.089 . . . . 0.0 109.283 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 2.4 t30 -139.7 168.9 18.76 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 0.0 109.299 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -145.83 102.13 3.62 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 109.315 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . 0.635 ' O ' HG23 ' A' ' 9' ' ' VAL . . . -85.39 127.44 8.23 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.522 1.139 . . . . 0.0 110.996 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.4 pp -84.72 -37.75 20.53 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.529 0.782 . . . . 0.0 109.287 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 95.0 p -68.27 -48.5 64.84 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.539 1.149 . . . . 0.0 110.011 -179.979 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -57.38 -38.15 73.77 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 110.307 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.635 HG23 ' O ' ' A' ' 5' ' ' GLY . 52.4 t -70.0 -41.43 79.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 0.0 109.272 -179.978 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . 0.564 ' O ' ' HB2' ' A' ' 14' ' ' ALA . 13.0 t0 -63.19 -32.75 74.22 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.522 1.138 . . . . 0.0 109.313 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -73.43 -44.59 57.94 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.531 1.144 . . . . 0.0 109.322 179.992 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -59.13 -52.73 64.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 109.285 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.602 HG12 ' O ' ' A' ' 9' ' ' VAL . 12.7 p -64.59 -36.72 78.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.537 1.148 . . . . 0.0 109.349 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.564 ' HB2' ' O ' ' A' ' 10' ' ' ASP . . . -58.07 -37.73 75.02 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.533 1.145 . . . . 0.0 109.295 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . 0.511 ' HB2' ' CD1' ' A' ' 98' ' ' LEU . . . -72.92 -18.24 61.42 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.13 . . . . 0.0 109.298 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -94.5 -14.22 25.33 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 0.0 109.334 179.939 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -125.78 92.57 46.07 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 0.0 109.581 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 148.74 35.83 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.492 1.785 . . . . 0.0 111.013 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -164.86 93.87 0.11 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.545 1.153 . . . . 0.0 111.014 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 2.8 mp -51.93 -53.54 39.89 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 0.784 . . . . 0.0 109.313 -180.0 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -57.87 -51.3 58.96 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.527 1.142 . . . . 0.0 111.031 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 4.9 mt-10 -58.92 -47.78 83.81 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.564 0.802 . . . . 0.0 110.347 179.955 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' TYR . . . . . 0.459 ' CD1' HD23 ' A' ' 93' ' ' LEU . 2.2 m-85 -60.88 -36.53 79.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.487 1.117 . . . . 0.0 111.018 179.957 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -66.47 -39.17 88.64 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.545 1.153 . . . . 0.0 109.279 -179.967 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -66.84 -49.06 66.93 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.424 1.078 . . . . 0.0 109.315 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 3.5 t -64.54 -26.15 68.29 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.491 1.12 . . . . 0.0 108.315 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 10.9 mt-30 -74.28 -47.12 36.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 110.284 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -62.15 -35.57 79.18 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.141 . . . . 0.0 110.05 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -70.16 -46.75 64.04 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.491 1.119 . . . . 0.0 109.663 179.964 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -60.33 -42.86 96.54 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 109.34 179.948 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 1.1 t80 -69.03 -36.92 78.26 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.144 . . . . 0.0 111.046 179.973 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 32' ' ' MET . . . . . 0.625 ' O ' HG12 ' A' ' 35' ' ' VAL . 5.6 mtt -62.53 -53.29 56.89 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 0.0 110.941 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 16.1 mttt -62.74 -41.04 98.99 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.524 1.14 . . . . 0.0 109.343 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -58.32 -53.13 48.29 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.493 1.121 . . . . 0.0 111.035 179.948 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . 0.625 HG12 ' O ' ' A' ' 32' ' ' MET . 8.8 p -62.61 -29.85 47.87 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.523 0.778 . . . . 0.0 109.296 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 9.9 t80 -69.83 -45.32 68.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.499 1.125 . . . . 0.0 110.995 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 15.9 m -66.07 -34.74 78.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.127 . . . . 0.0 110.402 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -74.12 -52.62 12.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.13 . . . . 0.0 111.015 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 0.8 OUTLIER -58.02 -32.46 43.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.567 1.167 . . . . 0.0 109.319 180.0 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 40' ' ' THR . . . . . 0.547 HG22 ' N ' ' A' ' 41' ' ' GLY . 4.2 m -49.78 -97.5 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 110.377 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 41' ' ' GLY . . . . . 0.547 ' N ' HG22 ' A' ' 40' ' ' THR . . . 58.54 14.26 20.39 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.488 1.118 . . . . 0.0 111.016 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 1.8 m 64.15 90.05 0.09 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 0.769 . . . . 0.0 110.374 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . 0.447 ' O ' ' N ' ' A' ' 46' ' ' PHE . . . -65.26 -19.82 66.7 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.507 1.13 . . . . 0.0 111.027 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 44' ' ' MET . . . . . 0.412 ' C ' ' O ' ' A' ' 43' ' ' GLY . 36.7 mtt -36.57 -49.11 0.73 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.438 0.728 . . . . 0.0 111.02 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -55.89 -50.58 70.26 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.479 1.112 . . . . 0.0 109.312 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . 0.447 ' N ' ' O ' ' A' ' 43' ' ' GLY . 2.6 m-85 -60.81 -36.33 78.79 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.525 1.141 . . . . 0.0 111.013 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -58.62 -52.66 51.71 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.498 1.124 . . . . 0.0 110.993 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -59.6 -49.04 79.31 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 0.787 . . . . 0.0 109.317 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 77.2 mt-30 -56.13 -39.53 72.39 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.451 1.094 . . . . 0.0 110.282 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -67.12 -42.91 83.71 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 110.974 -179.96 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 1.3 t80 -58.24 -44.05 88.1 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.535 1.147 . . . . 0.0 111.012 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 0.3 OUTLIER -74.16 -39.53 50.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.468 1.105 . . . . 0.0 109.32 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 62.3 mt-30 -69.76 -14.79 62.95 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 0.0 110.309 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.68 -6.93 28.96 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.526 1.141 . . . . 0.0 110.307 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -82.85 5.25 22.32 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 109.309 -179.972 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 56' ' ' PHE . . . . . 0.413 ' HA ' ' HD3' ' A' ' 57' ' ' PRO . 3.9 m-85 -80.8 145.53 57.97 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.499 1.124 . . . . 0.0 111.043 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 57' ' ' PRO . . . . . 0.413 ' HD3' ' HA ' ' A' ' 56' ' ' PHE . 18.6 Cg_endo -74.89 0.37 8.93 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.503 1.791 . . . . 0.0 111.045 179.973 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 58' ' ' TYR . . . . . . . . . . . . . 5.1 m-85 -105.95 159.37 29.87 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.539 1.149 . . . . 0.0 110.985 -179.941 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 59' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.9 -58.56 0.05 OUTLIER 'Trans proline' 0 C--N 1.359 1.127 0 O-C-N 124.488 1.783 . . . . 0.0 111.01 179.962 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -83.56 143.06 30.41 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 0.0 109.307 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 61' ' ' GLN . . . . . 0.444 ' O ' ' CB ' ' A' ' 65' ' ' LEU . 11.4 mp0 -87.93 157.15 19.03 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.49 1.119 . . . . 0.0 110.303 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 62' ' ' TRP . . . . . 0.903 ' O ' HG23 ' A' ' 66' ' ' VAL . 5.3 t90 -69.92 -39.23 76.28 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.534 1.146 . . . . 0.0 107.997 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 47.3 t -65.11 -52.24 56.56 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 110.0 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 64' ' ' LEU . . . . . 0.555 ' O ' HG23 ' A' ' 68' ' ' VAL . 3.9 mm? -65.9 -34.73 78.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 109.306 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 65' ' ' LEU . . . . . 0.444 ' CB ' ' O ' ' A' ' 61' ' ' GLN . 3.7 tt -67.01 -37.94 85.06 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 109.294 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 66' ' ' VAL . . . . . 0.903 HG23 ' O ' ' A' ' 62' ' ' TRP . 74.0 t -72.56 -34.95 49.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 0.0 109.297 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.36 -29.29 62.54 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.542 1.151 . . . . 0.0 109.254 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 68' ' ' VAL . . . . . 0.555 HG23 ' O ' ' A' ' 64' ' ' LEU . 23.3 t -77.5 -53.1 15.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 0.0 109.303 -179.981 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 69' ' ' VAL . . . . . 0.514 ' CG1' ' N ' ' A' ' 70' ' ' ALA . 0.5 OUTLIER -63.39 -50.07 80.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.14 . . . . 0.0 109.292 -179.987 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . 0.606 ' HB3' ' O ' ' A' ' 66' ' ' VAL . . . -68.29 -32.94 73.44 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.528 1.143 . . . . 0.0 109.288 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 71' ' ' GLY . . . . . 0.493 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -68.24 -36.26 84.56 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.547 1.154 . . . . 0.0 110.995 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 30.9 t -70.77 -52.4 20.95 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.513 0.772 . . . . 0.0 110.023 179.945 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 77.5 t -60.21 -51.05 77.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.496 1.122 . . . . 0.0 109.321 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 74' ' ' VAL . . . . . 0.467 HG23 ' O ' ' A' ' 70' ' ' ALA . 68.3 t -63.25 -30.5 49.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 0.0 109.278 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 75' ' ' SER . . . . . 0.493 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 2.1 m -66.02 -43.78 86.63 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 109.977 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 69.2 t80 -65.83 -51.47 58.63 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.524 1.14 . . . . 0.0 110.962 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -60.93 -49.03 83.11 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.471 1.107 . . . . 0.0 111.001 -179.957 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 78' ' ' VAL . . . . . 0.441 HG12 ' O ' ' A' ' 74' ' ' VAL . 2.8 p -65.65 -28.58 44.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.484 0.755 . . . . 0.0 109.322 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 79' ' ' THR . . . . . 0.499 ' O ' ' CB ' ' A' ' 83' ' ' SER . 1.4 m -70.84 -35.82 72.6 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.479 1.112 . . . . 0.0 110.403 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.29 -44.24 63.06 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.116 . . . . 0.0 110.323 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 84.5 t -67.88 -49.34 69.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.497 1.123 . . . . 0.0 109.27 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -65.34 -33.37 75.81 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.432 1.083 . . . . 0.0 110.291 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . 0.499 ' CB ' ' O ' ' A' ' 79' ' ' THR . 4.8 t -63.34 -49.25 74.67 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.516 1.135 . . . . 0.0 110.017 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 4.4 tt0 -62.12 -42.36 99.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.123 . . . . 0.0 110.286 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.48 -35.38 80.12 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.567 1.167 . . . . 0.0 109.328 179.953 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 3.6 t -70.37 -37.88 74.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.142 . . . . 0.0 108.326 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 5.8 t30 -62.85 -44.19 96.78 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 109.345 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 1.1 m120 -66.64 -40.06 88.54 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 1.106 . . . . 0.0 109.309 179.96 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 89' ' ' LEU . . . . . 0.737 HD23 HD13 ' A' ' 93' ' ' LEU . 0.2 OUTLIER -63.83 -39.95 95.45 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 109.325 179.972 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 18.5 t90 -68.18 -39.12 82.62 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.494 1.121 . . . . 0.0 108.003 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -58.67 -42.42 88.43 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 109.293 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 7.5 m-85 -71.15 -48.22 53.21 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 0.0 110.984 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 93' ' ' LEU . . . . . 0.737 HD13 HD23 ' A' ' 89' ' ' LEU . 2.9 mp -56.42 -30.48 62.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.529 1.143 . . . . 0.0 109.289 -179.953 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -68.28 -22.02 64.76 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.456 1.098 . . . . 0.0 110.284 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -98.02 -3.8 37.41 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.13 . . . . 0.0 110.414 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 81.25 22.21 61.16 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.468 1.105 . . . . 0.0 111.039 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 6.5 mm-40 -78.03 137.25 38.17 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.51 0.771 . . . . 0.0 110.276 -179.956 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 98' ' ' LEU . . . . . 0.511 ' CD1' ' HB2' ' A' ' 15' ' ' ALA . 7.0 mp -70.14 149.36 96.13 Favored Pre-proline 0 C--N 1.326 -0.448 0 O-C-N 124.499 1.124 . . . . 0.0 109.289 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 99' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.07 155.47 42.6 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.53 1.806 . . . . 0.0 110.998 -179.979 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 10.1 tttm -41.66 -61.47 1.08 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.13 . . . . 0.0 109.344 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -173.77 159.51 3.48 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.535 1.147 . . . . 0.0 109.254 -179.979 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -111.14 123.56 50.45 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.534 1.146 . . . . 0.0 110.301 179.95 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 97.9 p -91.52 133.46 35.49 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.547 1.155 . . . . 0.0 110.016 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 13.6 m -52.97 142.72 18.84 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.472 1.108 . . . . 0.0 110.405 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 105' ' ' ASP . . . . . . . . . . . . . 5.2 m-20 -134.98 159.85 40.17 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.525 1.14 . . . . 0.0 109.304 179.981 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 106' ' ' GLN . . . . . . . . . . . . . 62.7 tt0 -150.22 116.78 5.79 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.107 . . . . 0.0 110.327 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 5.9 tmm_? -109.88 -58.21 2.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.473 1.108 . . . . 0.0 110.326 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 5.2 m . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 0.0 109.975 -179.994 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.33 0 CA-C-O 120.468 0.175 . . . . 0.0 110.984 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 10.0 p -90.37 140.12 16.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 109.332 179.971 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 1.6 m-20 -104.66 -52.87 2.8 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.488 1.118 . . . . 0.0 109.289 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 5.3 mp -61.85 -67.43 0.41 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.139 . . . . 0.0 109.323 179.966 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 108.29 -167.36 13.23 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.521 1.138 . . . . 0.0 110.98 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 3.5 mm? -91.21 4.62 51.81 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.485 0.756 . . . . 0.0 109.354 179.978 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 1.7 t -60.84 -48.39 82.01 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.5 1.125 . . . . 0.0 110.03 179.96 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -56.98 -45.23 83.1 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.566 1.167 . . . . 0.0 110.328 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.537 ' O ' HG13 ' A' ' 13' ' ' VAL . 78.2 t -65.49 -33.81 66.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.139 . . . . 0.0 109.294 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . 0.403 ' O ' HG22 ' A' ' 13' ' ' VAL . 0.1 OUTLIER -65.95 -37.78 86.9 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.501 1.126 . . . . 0.0 109.304 -179.966 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -73.29 -36.17 66.24 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.494 1.121 . . . . 0.0 109.281 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -59.96 -50.57 73.24 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.479 1.112 . . . . 0.0 109.311 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.537 HG13 ' O ' ' A' ' 9' ' ' VAL . 6.1 m -69.11 -35.03 66.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.107 . . . . 0.0 109.291 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -59.39 -42.49 91.83 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.471 1.107 . . . . 0.0 109.347 179.952 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -72.49 -18.2 61.69 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.551 1.157 . . . . 0.0 109.306 179.963 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -89.85 -9.33 49.45 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.507 1.13 . . . . 0.0 109.283 -179.965 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -126.97 98.1 31.22 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 0.0 109.625 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 161.93 38.03 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.462 1.77 . . . . 0.0 110.96 -179.951 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -178.91 100.62 0.14 Allowed Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.482 1.114 . . . . 0.0 110.972 179.964 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.479 ' HA ' HD21 ' A' ' 93' ' ' LEU . 0.5 OUTLIER -55.18 -34.64 64.03 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.472 0.748 . . . . 0.0 109.263 -179.979 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -70.79 -54.87 8.97 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.541 1.151 . . . . 0.0 110.986 -179.953 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 27.6 mt-10 -64.78 -30.67 71.69 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.529 0.782 . . . . 0.0 110.288 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 10.9 t80 -69.6 -48.08 61.35 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.549 1.155 . . . . 0.0 111.001 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -70.08 -26.63 64.08 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.5 1.125 . . . . 0.0 109.31 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -73.91 -49.01 26.77 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.484 1.115 . . . . 0.0 109.326 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -69.3 -29.1 66.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.133 . . . . 0.0 108.265 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 15.0 tm0? -71.3 -53.52 13.97 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 110.284 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 9.3 t -66.01 -27.66 68.29 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.455 1.097 . . . . 0.0 110.031 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 10.8 t60 -69.11 -49.1 60.16 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.116 . . . . 0.0 109.606 179.969 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -59.46 -50.97 71.87 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.508 1.13 . . . . 0.0 109.3 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 19.6 t80 -63.21 -35.3 79.85 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.551 1.157 . . . . 0.0 110.981 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 32' ' ' MET . . . . . 0.481 ' O ' HG12 ' A' ' 35' ' ' VAL . 0.0 OUTLIER -61.58 -43.78 98.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 0.0 111.002 179.984 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 13.7 tmtt? -67.61 -44.04 78.99 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.531 1.145 . . . . 0.0 109.298 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -56.81 -53.0 47.41 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.49 1.119 . . . . 0.0 111.048 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . 0.481 HG12 ' O ' ' A' ' 32' ' ' MET . 12.9 p -59.91 -39.77 81.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.526 0.78 . . . . 0.0 109.302 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 29.7 t80 -56.16 -48.18 76.81 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.444 1.09 . . . . 0.0 110.965 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 3.7 m -66.23 -34.74 78.7 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.49 1.118 . . . . 0.0 110.447 -180.0 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 1.2 t80 -64.43 -54.32 34.59 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.46 1.1 . . . . 0.0 111.006 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 89.8 t -60.48 -36.46 69.79 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.47 1.106 . . . . 0.0 109.281 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 97.2 m -82.42 7.24 14.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 110.39 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -73.29 -16.01 78.79 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.513 1.133 . . . . 0.0 110.994 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 42' ' ' THR . . . . . 0.714 HG22 ' O ' ' A' ' 42' ' ' THR . 3.9 m -157.52 39.86 0.29 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.516 0.774 . . . . 0.0 110.385 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -72.29 -28.16 68.56 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.5 1.125 . . . . 0.0 110.982 -179.962 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 7.5 ptt? -51.45 -45.72 62.78 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.477 0.751 . . . . 0.0 110.991 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -50.86 -51.24 53.29 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.502 1.126 . . . . 0.0 109.291 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 9.5 m-85 -61.68 -35.05 76.87 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 0.0 111.007 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -68.49 -34.47 79.3 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.461 1.101 . . . . 0.0 110.968 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -69.0 -49.53 56.95 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 0.775 . . . . 0.0 109.304 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -65.44 -30.86 71.7 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.142 . . . . 0.0 110.28 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 1.2 ttp -67.84 -47.92 67.63 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 0.0 111.023 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 1.5 m-85 -63.83 -41.11 97.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 0.0 111.03 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 32.9 mm -72.28 -32.33 42.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.506 1.129 . . . . 0.0 109.297 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 49.5 mm-40 -80.74 -16.78 52.96 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.565 1.165 . . . . 0.0 110.273 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 46.6 ttt180 -73.22 -2.59 22.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 110.326 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -82.61 -8.95 59.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.102 . . . . 0.0 109.312 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 56' ' ' PHE . . . . . 0.417 ' HA ' ' HD3' ' A' ' 57' ' ' PRO . 0.7 OUTLIER -88.25 139.49 30.35 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.54 1.15 . . . . 0.0 110.996 -179.977 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 57' ' ' PRO . . . . . 0.417 ' HD3' ' HA ' ' A' ' 56' ' ' PHE . 18.2 Cg_endo -75.02 54.16 3.57 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.526 1.803 . . . . 0.0 111.031 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 58' ' ' TYR . . . . . 0.425 ' CD2' ' HD2' ' A' ' 59' ' ' PRO . 0.1 OUTLIER -116.54 157.64 45.31 Favored Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.517 1.136 . . . . 0.0 111.032 179.963 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 59' ' ' PRO . . . . . 0.425 ' HD2' ' CD2' ' A' ' 58' ' ' TYR . 18.3 Cg_endo -75.0 -36.75 2.36 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.508 1.794 . . . . 0.0 110.975 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 1.2 mp -113.99 144.48 43.01 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.133 . . . . 0.0 109.284 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 61' ' ' GLN . . . . . . . . . . . . . 5.1 mp0 -87.53 143.71 27.07 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 110.288 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 62' ' ' TRP . . . . . . . . . . . . . 1.1 t-105 -49.89 -28.99 7.37 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.13 . . . . 0.0 107.979 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 63' ' ' SER . . . . . 0.414 ' O ' ' CB ' ' A' ' 67' ' ' ALA . 7.0 t -71.37 -45.67 62.28 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.487 1.117 . . . . 0.0 109.977 -179.949 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 64' ' ' LEU . . . . . 0.658 HD13 HG23 ' A' ' 68' ' ' VAL . 0.2 OUTLIER -73.9 -31.11 62.96 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.479 1.112 . . . . 0.0 109.273 -179.955 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 2.9 tt -70.64 -47.16 61.43 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.463 1.102 . . . . 0.0 109.3 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 66' ' ' VAL . . . . . 0.615 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 0.8 OUTLIER -72.25 -32.93 44.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.242 -179.976 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . 0.414 ' CB ' ' O ' ' A' ' 63' ' ' SER . . . -73.12 -29.81 63.17 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.531 1.144 . . . . 0.0 109.336 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 68' ' ' VAL . . . . . 0.658 HG23 HD13 ' A' ' 64' ' ' LEU . 5.0 t -78.21 -53.04 14.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.466 1.103 . . . . 0.0 109.304 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 55.0 t -62.3 -50.39 80.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 109.319 179.971 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . 0.615 ' HB3' ' O ' ' A' ' 66' ' ' VAL . . . -68.75 -33.51 74.02 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.442 1.089 . . . . 0.0 109.294 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 71' ' ' GLY . . . . . 0.504 ' O ' ' CB ' ' A' ' 75' ' ' SER . . . -66.71 -36.33 91.1 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.504 1.127 . . . . 0.0 110.976 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -71.87 -51.87 20.19 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.479 0.752 . . . . 0.0 110.006 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 40.2 t -58.49 -51.45 71.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.511 1.132 . . . . 0.0 109.27 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 74' ' ' VAL . . . . . 0.503 ' O ' HG23 ' A' ' 78' ' ' VAL . 40.2 t -64.39 -30.82 51.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.5 1.125 . . . . 0.0 109.27 -179.955 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 75' ' ' SER . . . . . 0.504 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 2.3 t -66.43 -43.78 84.7 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.538 1.148 . . . . 0.0 109.998 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 21.3 t80 -65.4 -51.24 61.73 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.491 1.12 . . . . 0.0 110.993 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -61.47 -47.34 91.22 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.554 1.159 . . . . 0.0 110.979 -179.953 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 78' ' ' VAL . . . . . 0.503 HG23 ' O ' ' A' ' 74' ' ' VAL . 77.2 t -68.12 -24.58 30.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.467 0.745 . . . . 0.0 109.324 179.957 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 79' ' ' THR . . . . . 0.501 ' O ' ' CB ' ' A' ' 83' ' ' SER . 1.3 m -74.62 -36.04 62.93 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.557 1.16 . . . . 0.0 110.391 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -73.61 -44.11 57.93 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.454 1.096 . . . . 0.0 110.291 179.963 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 53.6 t -71.31 -49.04 50.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 0.0 109.293 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . 0.497 ' CB ' ' O ' ' A' ' 78' ' ' VAL . 0.4 OUTLIER -61.93 -37.55 85.13 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.521 1.138 . . . . 0.0 110.306 179.988 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . 0.501 ' CB ' ' O ' ' A' ' 79' ' ' THR . 12.9 t -64.22 -49.86 70.31 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 0.0 110.007 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 10.0 tt0 -57.83 -39.96 78.9 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.512 1.133 . . . . 0.0 110.289 -179.989 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 14.1 tttt -70.92 -36.46 72.69 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.545 1.153 . . . . 0.0 109.308 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -65.94 -37.9 87.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.112 . . . . 0.0 108.27 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 4.2 m-20 -65.7 -47.63 74.73 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 109.317 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 18.9 m-20 -62.21 -38.34 88.81 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 109.326 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -65.98 -41.85 90.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.44 1.087 . . . . 0.0 109.304 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 4.2 m95 -64.37 -42.67 96.05 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.484 1.115 . . . . 0.0 108.044 179.964 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -58.17 -45.64 87.14 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.134 . . . . 0.0 109.318 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 8.1 m-85 -64.46 -46.96 80.81 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 111.001 179.949 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 93' ' ' LEU . . . . . 0.479 HD21 ' HA ' ' A' ' 20' ' ' LEU . 4.4 tp -57.92 -41.2 82.21 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 109.308 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 1.4 mp0 -60.77 -22.97 64.63 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.445 1.091 . . . . 0.0 110.304 179.994 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 37.4 m -93.03 -19.99 21.01 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.515 1.134 . . . . 0.0 110.363 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 91.52 17.82 47.79 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.47 1.106 . . . . 0.0 110.973 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -48.06 159.25 0.19 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.453 0.737 . . . . 0.0 110.312 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 98' ' ' LEU . . . . . 0.537 HD12 ' HD2' ' A' ' 99' ' ' PRO . 1.4 tp -53.33 143.08 36.81 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.453 1.096 . . . . 0.0 109.297 -179.951 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 99' ' ' PRO . . . . . 0.537 ' HD2' HD12 ' A' ' 98' ' ' LEU . 18.2 Cg_endo -75.02 169.71 22.01 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.476 1.777 . . . . 0.0 110.956 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 100' ' ' LYS . . . . . 0.417 ' O ' ' CG ' ' A' ' 100' ' ' LYS . 0.0 OUTLIER -158.83 64.01 0.42 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 109.308 -179.994 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 38.3 m-20 -103.99 166.06 10.65 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.536 1.147 . . . . 0.0 109.288 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -110.31 139.14 45.79 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.111 . . . . 0.0 110.278 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 43.7 m -73.69 169.44 17.3 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.515 1.134 . . . . 0.0 110.012 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 4.2 m 56.88 108.44 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 110.388 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 105' ' ' ASP . . . . . . . . . . . . . 74.2 m-20 -113.18 140.23 48.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.505 1.128 . . . . 0.0 109.314 179.95 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 106' ' ' GLN . . . . . . . . . . . . . 9.3 tt0 -109.52 119.55 39.76 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.455 1.097 . . . . 0.0 110.281 -179.955 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 40.6 ttt85 -112.49 116.71 30.7 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.138 . . . . 0.0 110.278 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 17.3 t . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.118 . . . . 0.0 109.987 -179.989 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.276 0 CA-C-O 120.503 0.192 . . . . 0.0 111.009 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 79.3 t -130.35 144.07 39.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 0.0 109.296 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 61.1 m-20 -42.9 143.23 0.76 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.513 1.133 . . . . 0.0 109.328 179.953 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 8.9 mt -106.8 -69.03 0.85 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.494 1.121 . . . . 0.0 109.319 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 106.07 -60.86 0.36 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.545 1.153 . . . . 0.0 110.962 179.975 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.733 HD22 ' C ' ' A' ' 6' ' ' LEU . 0.0 OUTLIER -63.26 -16.39 60.11 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 0.758 . . . . 0.0 109.292 -179.998 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -67.01 -50.47 62.07 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.479 1.112 . . . . 0.0 109.994 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.69 -30.3 69.78 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.54 1.15 . . . . 0.0 110.299 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.454 ' O ' HG23 ' A' ' 13' ' ' VAL . 77.6 t -69.9 -45.52 76.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.539 1.15 . . . . 0.0 109.293 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 6.3 t0 -65.76 -36.83 84.67 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.537 1.148 . . . . 0.0 109.301 -179.942 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 30.4 t0 -65.56 -47.58 75.34 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.109 . . . . 0.0 109.308 179.943 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -58.27 -49.03 78.54 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.472 1.108 . . . . 0.0 109.29 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.454 HG23 ' O ' ' A' ' 9' ' ' VAL . 54.0 t -57.93 -38.77 68.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.123 . . . . 0.0 109.279 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.48 -42.16 96.05 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.117 . . . . 0.0 109.32 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -67.17 -17.25 64.76 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 0.0 109.305 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -91.41 -17.07 26.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.547 1.155 . . . . 0.0 109.33 179.976 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 3.4 m-70 -121.68 95.73 47.78 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 109.583 179.946 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 134.46 17.86 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.537 1.809 . . . . 0.0 111.006 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -176.2 57.82 0.11 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.48 1.112 . . . . 0.0 111.022 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.664 ' H ' HD12 ' A' ' 20' ' ' LEU . 5.4 mp -51.09 -51.59 51.88 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.518 0.776 . . . . 0.0 109.247 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -71.06 -36.11 64.37 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.535 1.147 . . . . 0.0 111.017 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 1.6 mm-40 -64.15 -49.09 73.48 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.491 0.76 . . . . 0.0 110.243 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 6.6 m-85 -69.65 -40.6 76.39 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.507 1.129 . . . . 0.0 110.937 -179.944 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -65.65 -30.06 70.71 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.128 . . . . 0.0 109.255 -179.946 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -72.55 -49.1 34.97 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.434 1.084 . . . . 0.0 109.302 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 7.8 t -64.32 -29.23 70.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.536 1.147 . . . . 0.0 108.309 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -71.14 -53.2 15.36 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.538 1.149 . . . . 0.0 110.326 179.963 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 55.8 p -61.32 -38.03 85.39 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.129 . . . . 0.0 109.989 -180.0 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -62.22 -49.28 76.4 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.544 1.153 . . . . 0.0 109.609 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -54.66 -51.68 64.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 109.262 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 1.7 t80 -61.82 -34.89 76.75 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.105 . . . . 0.0 110.992 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 32' ' ' MET . . . . . 0.48 ' O ' HG12 ' A' ' 35' ' ' VAL . 2.7 tpp -60.39 -45.68 92.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 0.0 110.979 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 2.3 mtmt -66.06 -47.5 74.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 109.275 -179.957 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -54.5 -53.09 40.67 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.506 1.129 . . . . 0.0 111.022 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . 0.605 ' O ' HG12 ' A' ' 39' ' ' VAL . 7.8 p -62.46 -32.89 56.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.472 0.748 . . . . 0.0 109.306 179.965 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -58.8 -48.21 82.07 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.488 1.118 . . . . 0.0 111.002 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 8.1 m -69.54 -36.59 76.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.127 . . . . 0.0 110.395 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 2.1 m-85 -61.23 -56.1 24.47 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.534 1.146 . . . . 0.0 110.964 -179.97 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.605 HG12 ' O ' ' A' ' 35' ' ' VAL . 11.0 p -63.48 -35.35 72.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 109.3 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . 96.2 m -82.61 7.35 14.93 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 110.372 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -70.25 -19.1 75.58 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.449 1.093 . . . . 0.0 110.974 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 42' ' ' THR . . . . . 0.619 HG22 ' O ' ' A' ' 42' ' ' THR . 19.7 m -157.81 39.65 0.28 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 0.759 . . . . 0.0 110.449 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -72.31 -20.95 79.51 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.511 1.132 . . . . 0.0 111.023 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -55.18 -46.36 75.8 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 0.757 . . . . 0.0 110.96 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -50.92 -51.31 53.34 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.529 1.143 . . . . 0.0 109.326 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . . . . . . . . . 10.1 m-85 -60.63 -36.45 78.65 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.541 1.15 . . . . 0.0 111.043 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -68.74 -33.94 76.86 Favored Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.518 1.136 . . . . 0.0 111.041 179.953 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -67.77 -49.65 61.3 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.453 0.737 . . . . 0.0 109.274 -179.954 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 1.1 tp-100 -65.93 -33.96 77.02 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.507 1.129 . . . . 0.0 110.311 -179.974 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 50' ' ' MET . . . . . . . . . . . . . 1.6 mtp -66.63 -48.17 70.28 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.134 . . . . 0.0 111.024 179.971 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 13.5 t80 -64.43 -36.37 83.94 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.547 1.154 . . . . 0.0 111.037 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 70.9 mt -65.13 -46.44 91.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.515 1.134 . . . . 0.0 109.307 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 18.2 pt20 -77.48 -14.04 59.78 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.5 1.125 . . . . 0.0 110.249 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 1.7 ttm180 -65.2 -9.68 25.41 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.536 1.147 . . . . 0.0 110.311 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -82.76 4.98 22.98 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.487 1.117 . . . . 0.0 109.235 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 56' ' ' PHE . . . . . . . . . . . . . 2.4 m-85 -71.72 145.66 89.95 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.467 1.104 . . . . 0.0 110.965 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 -1.94 11.89 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.513 1.796 . . . . 0.0 110.993 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 58' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -100.45 160.26 27.43 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.505 1.128 . . . . 0.0 111.01 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 59' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 -46.56 0.23 Allowed 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.518 1.799 . . . . 0.0 110.97 -179.983 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . 0.526 HD13 HD23 ' A' ' 64' ' ' LEU . 4.3 mm? -114.13 138.15 50.8 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.283 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 61' ' ' GLN . . . . . . . . . . . . . 7.3 mp0 -89.86 157.3 17.96 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.48 1.113 . . . . 0.0 110.284 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 62' ' ' TRP . . . . . 0.787 ' O ' HG23 ' A' ' 66' ' ' VAL . 5.3 t-105 -62.96 -40.92 99.15 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.141 . . . . 0.0 107.973 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 29.6 t -66.93 -50.58 61.92 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 110.029 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 64' ' ' LEU . . . . . 0.526 HD23 HD13 ' A' ' 60' ' ' LEU . 20.7 tp -63.04 -44.24 96.44 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.263 -179.96 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 65' ' ' LEU . . . . . . . . . . . . . 11.1 tp -60.2 -35.1 74.64 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.534 1.146 . . . . 0.0 109.295 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 66' ' ' VAL . . . . . 0.787 HG23 ' O ' ' A' ' 62' ' ' TRP . 34.2 t -72.2 -34.47 49.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 0.0 109.307 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -73.29 -29.85 63.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 109.257 -179.962 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 24.8 t -76.86 -53.11 15.57 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.533 1.146 . . . . 0.0 109.292 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 70.0 t -63.0 -50.24 80.36 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.493 1.121 . . . . 0.0 109.308 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . 0.642 ' O ' HG12 ' A' ' 74' ' ' VAL . . . -66.97 -33.02 74.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 109.334 179.969 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 71' ' ' GLY . . . . . 0.538 ' HA2' HG12 ' A' ' 74' ' ' VAL . . . -68.93 -34.82 77.75 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.442 1.089 . . . . 0.0 111.047 179.92 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -71.02 -53.06 16.08 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.536 0.786 . . . . 0.0 110.02 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 61.8 t -61.31 -50.42 80.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.104 . . . . 0.0 109.333 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 74' ' ' VAL . . . . . 0.642 HG12 ' O ' ' A' ' 70' ' ' ALA . 4.9 p -62.63 -30.56 49.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 109.325 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 75' ' ' SER . . . . . 0.488 ' CB ' ' O ' ' A' ' 71' ' ' GLY . 1.8 m -65.33 -43.9 89.49 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 110.051 179.936 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 3.3 m-85 -66.18 -51.34 58.64 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.484 1.115 . . . . 0.0 110.994 -179.983 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -60.31 -49.09 82.42 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.487 1.117 . . . . 0.0 111.016 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 78' ' ' VAL . . . . . 0.422 HG12 ' O ' ' A' ' 74' ' ' VAL . 2.9 p -65.79 -30.34 49.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.505 0.768 . . . . 0.0 109.284 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 79' ' ' THR . . . . . 0.475 ' CB ' ' O ' ' A' ' 75' ' ' SER . 1.4 m -68.53 -36.24 78.57 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.511 1.132 . . . . 0.0 110.443 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 23.8 mtt180 -72.38 -44.24 62.8 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.554 1.159 . . . . 0.0 110.271 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 53.5 t -67.57 -39.75 82.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 0.0 109.287 -179.95 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . 0.501 ' O ' ' CB ' ' A' ' 86' ' ' CYS . 5.5 tt0 -73.11 -27.9 61.96 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.145 . . . . 0.0 110.307 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -68.85 -51.05 44.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.536 1.148 . . . . 0.0 109.977 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -65.34 -48.92 71.33 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.493 1.121 . . . . 0.0 110.309 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -62.05 -35.8 79.69 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.456 1.097 . . . . 0.0 109.298 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 86' ' ' CYS . . . . . 0.501 ' CB ' ' O ' ' A' ' 82' ' ' GLU . 9.9 t -64.89 -40.86 95.76 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 108.334 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 4.9 m120 -60.27 -49.92 75.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.54 1.15 . . . . 0.0 109.304 -179.97 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 1.9 m-20 -60.63 -44.78 95.97 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.475 1.109 . . . . 0.0 109.242 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 89' ' ' LEU . . . . . . . . . . . . . 6.3 tp -57.38 -40.04 77.35 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.495 1.122 . . . . 0.0 109.327 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 90' ' ' TRP . . . . . 0.505 ' CH2' ' HG3' ' A' ' 94' ' ' GLU . 1.5 t-105 -61.11 -48.18 82.87 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.528 1.142 . . . . 0.0 108.039 179.959 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -53.5 -43.01 67.91 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.477 1.111 . . . . 0.0 109.27 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 2.4 m-85 -65.01 -49.3 70.75 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 0.0 111.014 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 93' ' ' LEU . . . . . 0.407 HD22 ' HA ' ' A' ' 93' ' ' LEU . 0.2 OUTLIER -54.82 -39.63 68.72 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 0.0 109.296 -179.985 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 94' ' ' GLU . . . . . 0.505 ' HG3' ' CH2' ' A' ' 90' ' ' TRP . 5.1 tt0 -61.83 -15.39 41.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.425 1.078 . . . . 0.0 110.342 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 92.7 m -95.8 12.74 28.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 110.424 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 96' ' ' GLY . . . . . . . . . . . . . . . 73.76 23.75 75.94 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.491 1.12 . . . . 0.0 111.006 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 3.9 tm0? -47.66 173.03 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 0.758 . . . . 0.0 110.267 -179.948 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 98' ' ' LEU . . . . . 0.556 HD23 ' HD2' ' A' ' 99' ' ' PRO . 0.2 OUTLIER -56.09 147.77 43.66 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.119 . . . . 0.0 109.273 179.995 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 99' ' ' PRO . . . . . 0.556 ' HD2' HD23 ' A' ' 98' ' ' LEU . 18.2 Cg_endo -75.07 -162.69 0.16 Allowed 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.543 1.812 . . . . 0.0 110.967 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -146.67 141.13 26.53 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.52 1.137 . . . . 0.0 109.313 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 9.7 t0 -48.77 159.36 0.25 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 0.0 109.301 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 1.3 ttt180 -169.27 121.52 0.75 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 110.292 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 1.2 t -116.23 145.66 42.96 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.53 1.144 . . . . 0.0 109.968 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 3.2 m -155.11 154.58 32.59 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.483 1.115 . . . . 0.0 110.396 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 105' ' ' ASP . . . . . . . . . . . . . 6.9 t0 178.49 149.68 0.23 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 0.0 109.285 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 106' ' ' GLN . . . . . . . . . . . . . 3.6 tm0? 61.16 168.11 0.1 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.497 1.123 . . . . 0.0 110.272 179.961 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 31.6 ttt180 -132.24 119.41 20.79 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.112 . . . . 0.0 110.298 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 24.2 p . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.501 1.125 . . . . 0.0 109.994 -179.996 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.286 0 CA-C-O 120.472 0.177 . . . . 0.0 110.992 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 15.4 m -100.96 144.88 12.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.511 1.132 . . . . 0.0 109.328 179.957 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 1.9 t-20 -124.46 -56.09 1.62 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.533 1.146 . . . . 0.0 109.273 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -131.72 72.05 1.49 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.52 1.138 . . . . 0.0 109.312 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -160.43 -85.82 0.06 OUTLIER Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.521 1.138 . . . . 0.0 111.022 -179.955 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 2.6 mm? -63.3 -37.67 88.16 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.54 0.788 . . . . 0.0 109.318 179.971 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 31.5 p -68.12 -42.17 80.62 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.559 1.162 . . . . 0.0 110.037 179.983 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 5.5 ttt180 -63.58 -35.96 82.24 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.529 1.143 . . . . 0.0 110.289 179.963 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.762 ' O ' HG23 ' A' ' 13' ' ' VAL . 3.3 t -71.11 -39.26 73.92 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.528 1.143 . . . . 0.0 109.312 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 2.0 t70 -68.16 -32.06 72.06 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.511 1.132 . . . . 0.0 109.315 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' ASP . . . . . . . . . . . . . 10.0 t0 -68.32 -55.91 10.42 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.438 1.086 . . . . 0.0 109.262 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -56.48 -47.93 78.21 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 109.307 179.962 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.762 HG23 ' O ' ' A' ' 9' ' ' VAL . 76.5 t -57.57 -39.0 67.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.468 1.105 . . . . 0.0 109.307 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -63.91 -39.33 93.93 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.55 1.156 . . . . 0.0 109.326 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -67.68 -29.03 68.21 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.128 . . . . 0.0 109.329 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 30.6 mttm -85.72 -32.46 21.9 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.099 . . . . 0.0 109.316 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . 0.423 ' N ' ' O ' ' A' ' 13' ' ' VAL . 0.3 OUTLIER -130.87 93.25 31.72 Favored Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.513 1.133 . . . . 0.0 109.582 -179.955 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 142.08 27.57 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.487 1.783 . . . . 0.0 111.024 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -164.37 -69.03 0.02 OUTLIER Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.481 1.113 . . . . 0.0 111.053 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 1.7 tp -85.04 -58.97 2.48 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.501 0.765 . . . . 0.0 109.267 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' GLY . . . . . 0.591 ' HA3' HD11 ' A' ' 93' ' ' LEU . . . -54.48 -34.94 55.57 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.52 1.138 . . . . 0.0 110.974 -179.953 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -66.75 -39.84 88.05 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.492 0.76 . . . . 0.0 110.277 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 23' ' ' TYR . . . . . . . . . . . . . 29.1 t80 -71.08 -42.54 69.23 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.456 1.097 . . . . 0.0 111.005 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . 0.514 ' HB1' ' HG3' ' A' ' 99' ' ' PRO . . . -64.41 -51.83 61.21 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 109.31 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -62.96 -39.56 95.03 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.528 1.142 . . . . 0.0 109.283 -179.969 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 43.5 t -65.48 -29.0 69.61 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.493 1.121 . . . . 0.0 108.277 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -69.64 -55.31 10.39 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 110.314 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 28' ' ' SER . . . . . 0.518 ' HB3' HD21 ' A' ' 89' ' ' LEU . 37.5 t -58.38 -36.1 72.99 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.469 1.105 . . . . 0.0 110.0 179.965 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -67.37 -43.78 80.56 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.565 -179.956 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -56.5 -48.44 77.18 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.457 1.098 . . . . 0.0 109.245 -179.947 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 31' ' ' PHE . . . . . . . . . . . . . 9.4 t80 -59.09 -49.53 77.52 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.51 1.131 . . . . 0.0 110.963 -179.969 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 32' ' ' MET . . . . . 0.495 ' O ' HG12 ' A' ' 35' ' ' VAL . 7.8 tmm? -58.53 -40.94 84.32 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.553 1.158 . . . . 0.0 111.034 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 29.1 mttt -65.72 -41.38 92.34 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.478 1.112 . . . . 0.0 109.299 179.97 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -56.72 -53.16 45.97 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.482 1.114 . . . . 0.0 110.95 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . 0.495 HG12 ' O ' ' A' ' 32' ' ' MET . 12.2 p -61.34 -37.4 77.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.511 0.771 . . . . 0.0 109.333 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 36' ' ' PHE . . . . . 0.556 ' CE1' HG13 ' A' ' 74' ' ' VAL . 0.3 OUTLIER -59.71 -48.01 83.36 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.491 1.119 . . . . 0.0 110.994 -179.997 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 37' ' ' THR . . . . . . . . . . . . . 18.5 m -64.82 -36.64 84.97 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.478 1.111 . . . . 0.0 110.406 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 2.0 t80 -64.53 -37.17 86.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.493 1.121 . . . . 0.0 110.985 -179.974 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.414 HG23 ' O ' ' A' ' 35' ' ' VAL . 58.1 t -74.08 -35.69 42.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.548 1.155 . . . . 0.0 109.273 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 40' ' ' THR . . . . . 0.406 HG22 ' O ' ' A' ' 40' ' ' THR . 78.8 m -82.16 7.08 14.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.147 . . . . 0.0 110.432 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -70.0 -12.68 68.64 Favored Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.48 1.112 . . . . 0.0 111.017 -179.963 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 42' ' ' THR . . . . . 0.558 HG22 ' O ' ' A' ' 42' ' ' THR . 42.9 m -88.89 40.39 0.97 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.458 0.74 . . . . 0.0 110.411 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . 0.438 ' O ' ' N ' ' A' ' 46' ' ' PHE . . . -70.81 -23.63 77.73 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.536 1.147 . . . . 0.0 111.023 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 44' ' ' MET . . . . . 0.405 ' C ' ' O ' ' A' ' 43' ' ' GLY . 0.0 OUTLIER -37.13 -49.09 0.87 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 0.756 . . . . 0.0 111.009 179.951 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -56.12 -49.8 72.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 109.339 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . 0.438 ' N ' ' O ' ' A' ' 43' ' ' GLY . 78.2 m-85 -62.82 -30.4 71.46 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.447 1.092 . . . . 0.0 110.935 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . -64.1 -54.07 32.71 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.503 1.127 . . . . 0.0 110.974 -179.957 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -59.71 -48.38 81.92 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.508 0.77 . . . . 0.0 109.265 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 1.6 tt0 -55.85 -48.28 75.79 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.452 1.095 . . . . 0.0 110.284 -179.957 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 50' ' ' MET . . . . . 0.4 ' SD ' ' O ' ' A' ' 46' ' ' PHE . 0.0 OUTLIER -61.48 -43.84 98.14 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.537 1.148 . . . . 0.0 110.997 -179.983 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 51' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -56.16 -42.44 77.04 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 0.0 111.0 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 52' ' ' ILE . . . . . . . . . . . . . 42.7 mt -69.53 -36.72 72.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.505 1.128 . . . . 0.0 109.252 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 53' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -73.0 -18.68 61.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.131 . . . . 0.0 110.299 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -71.8 -4.64 28.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.119 . . . . 0.0 110.34 179.971 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 19.0 mttt -82.78 -10.83 58.69 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.455 1.097 . . . . 0.0 109.285 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 56' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -94.64 135.73 23.71 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 0.0 111.003 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 57' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.06 81.75 2.16 Favored 'Trans proline' 0 C--N 1.361 1.194 0 O-C-N 124.462 1.77 . . . . 0.0 111.003 -179.973 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 58' ' ' TYR . . . . . 0.563 ' CD2' ' HD2' ' A' ' 59' ' ' PRO . 0.2 OUTLIER -114.37 152.74 46.32 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.501 1.125 . . . . 0.0 110.997 -179.999 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 59' ' ' PRO . . . . . 0.563 ' HD2' ' CD2' ' A' ' 58' ' ' TYR . 18.4 Cg_endo -74.99 -27.83 9.71 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.556 1.819 . . . . 0.0 111.007 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 2.5 mm? -85.81 144.23 27.84 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.438 1.087 . . . . 0.0 109.282 -179.957 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 61' ' ' GLN . . . . . 0.494 ' O ' ' CB ' ' A' ' 65' ' ' LEU . 1.8 tt0 -87.62 159.58 18.5 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 0.0 110.303 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 62' ' ' TRP . . . . . . . . . . . . . 49.9 p-90 -69.69 -34.28 73.72 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.485 1.115 . . . . 0.0 107.999 -179.963 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 63' ' ' SER . . . . . 0.429 ' O ' ' CB ' ' A' ' 67' ' ' ALA . 16.7 t -71.98 -45.09 62.26 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 110.042 179.944 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 64' ' ' LEU . . . . . 0.543 HD13 HG23 ' A' ' 68' ' ' VAL . 0.2 OUTLIER -74.16 -32.66 63.2 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 0.0 109.257 -179.965 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 65' ' ' LEU . . . . . 0.494 ' CB ' ' O ' ' A' ' 61' ' ' GLN . 1.7 tp -70.34 -46.21 64.61 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.538 1.149 . . . . 0.0 109.312 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 66' ' ' VAL . . . . . 0.605 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 2.2 p -72.28 -33.06 44.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 0.0 109.318 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . 0.429 ' CB ' ' O ' ' A' ' 63' ' ' SER . . . -73.32 -29.82 62.94 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.499 1.124 . . . . 0.0 109.284 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 68' ' ' VAL . . . . . 0.543 HG23 HD13 ' A' ' 64' ' ' LEU . 3.0 t -78.14 -52.63 15.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.527 1.142 . . . . 0.0 109.253 -179.947 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 69' ' ' VAL . . . . . . . . . . . . . 77.6 t -62.97 -50.23 80.43 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.543 1.152 . . . . 0.0 109.284 -179.968 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . 0.605 ' HB3' ' O ' ' A' ' 66' ' ' VAL . . . -69.3 -31.71 70.38 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.514 1.134 . . . . 0.0 109.308 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . -65.61 -45.35 89.92 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.495 1.122 . . . . 0.0 110.949 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -69.33 -47.63 63.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.447 0.734 . . . . 0.0 110.007 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 73' ' ' VAL . . . . . . . . . . . . . 25.1 t -57.77 -48.55 83.35 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.492 1.12 . . . . 0.0 109.303 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 74' ' ' VAL . . . . . 0.592 ' O ' HG12 ' A' ' 78' ' ' VAL . 19.0 t -67.72 -30.69 49.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.529 1.143 . . . . 0.0 109.268 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 75' ' ' SER . . . . . 0.498 ' O ' ' CB ' ' A' ' 79' ' ' THR . 2.8 t -64.9 -49.07 71.89 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 1.124 . . . . 0.0 110.024 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 76' ' ' TYR . . . . . . . . . . . . . 0.9 OUTLIER -67.05 -51.07 59.22 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.111 . . . . 0.0 110.975 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -57.65 -49.15 76.3 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.495 1.122 . . . . 0.0 110.977 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 78' ' ' VAL . . . . . 0.592 HG12 ' O ' ' A' ' 74' ' ' VAL . 2.5 p -69.92 -24.36 26.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.558 0.799 . . . . 0.0 109.305 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 79' ' ' THR . . . . . 0.51 ' O ' ' CB ' ' A' ' 83' ' ' SER . 1.1 m -70.78 -36.6 73.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.467 1.105 . . . . 0.0 110.418 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 80' ' ' ARG . . . . . . . . . . . . . 4.2 ttt180 -76.84 -44.18 33.35 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 110.286 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 92.8 t -66.9 -43.03 89.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.13 . . . . 0.0 109.287 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . 0.502 ' O ' ' CB ' ' A' ' 86' ' ' CYS . 0.0 OUTLIER -74.23 -28.42 61.23 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.53 1.144 . . . . 0.0 110.251 -179.97 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . 0.51 ' CB ' ' O ' ' A' ' 79' ' ' THR . 2.7 t -66.01 -48.49 70.97 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 110.013 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 84' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -70.17 -49.92 45.57 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.454 1.096 . . . . 0.0 110.314 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 85' ' ' LYS . . . . . 0.561 ' O ' HD13 ' A' ' 89' ' ' LEU . 8.0 mttp -59.77 -32.5 70.65 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 109.352 179.938 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 86' ' ' CYS . . . . . 0.502 ' CB ' ' O ' ' A' ' 82' ' ' GLU . 15.7 t -70.98 -41.66 70.7 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.135 . . . . 0.0 108.3 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 87' ' ' ASN . . . . . . . . . . . . . 21.0 t-20 -56.89 -49.07 76.65 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.476 1.11 . . . . 0.0 109.354 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 88' ' ' ASN . . . . . . . . . . . . . 8.5 m-20 -68.52 -41.07 80.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 0.0 109.275 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 89' ' ' LEU . . . . . 0.561 HD13 ' O ' ' A' ' 85' ' ' LYS . 2.1 mp -56.03 -40.12 72.96 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.577 1.173 . . . . 0.0 109.318 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 90' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -69.86 -43.12 72.54 Favored 'General case' 0 C--N 1.325 -0.473 0 N-CA-C 108.007 -1.108 . . . . 0.0 108.007 179.953 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -54.63 -42.56 71.37 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 1.124 . . . . 0.0 109.329 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 92' ' ' PHE . . . . . 0.43 ' O ' ' N ' ' A' ' 96' ' ' GLY . 7.1 m-85 -74.3 -42.52 59.39 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 111.011 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 93' ' ' LEU . . . . . 0.591 HD11 ' HA3' ' A' ' 21' ' ' GLY . 0.6 OUTLIER -57.75 -35.51 70.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.48 1.113 . . . . 0.0 109.295 -179.987 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 94' ' ' GLU . . . . . . . . . . . . . 3.4 tt0 -52.19 -33.94 43.05 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.504 1.128 . . . . 0.0 110.257 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 95' ' ' THR . . . . . 0.446 ' CG2' ' HB2' ' A' ' 97' ' ' GLN . 8.3 t -107.66 -15.73 14.51 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.481 1.113 . . . . 0.0 110.396 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 96' ' ' GLY . . . . . 0.43 ' N ' ' O ' ' A' ' 92' ' ' PHE . . . 83.44 22.93 55.54 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.474 1.109 . . . . 0.0 110.986 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 97' ' ' GLN . . . . . 0.446 ' HB2' ' CG2' ' A' ' 95' ' ' THR . 3.8 tt0 -73.54 146.99 44.39 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.518 0.776 . . . . 0.0 110.284 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 98' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -67.5 149.35 98.39 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.142 . . . . 0.0 109.298 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 99' ' ' PRO . . . . . 0.514 ' HG3' ' HB1' ' A' ' 24' ' ' ALA . 18.1 Cg_endo -75.0 173.18 14.95 Favored 'Trans proline' 0 C--N 1.359 1.13 0 O-C-N 124.519 1.799 . . . . 0.0 110.989 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -68.03 131.03 44.72 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.141 . . . . 0.0 109.271 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 13.3 t0 69.94 170.39 0.31 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.126 . . . . 0.0 109.318 -179.975 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -178.12 167.35 1.99 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.504 1.128 . . . . 0.0 110.252 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 103' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 63.29 159.95 0.09 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 1.139 . . . . 0.0 109.954 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 19.2 m 60.68 106.36 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.556 1.16 . . . . 0.0 110.385 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 105' ' ' ASP . . . . . . . . . . . . . 26.7 t0 -167.0 102.56 0.54 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 109.273 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 106' ' ' GLN . . . . . . . . . . . . . 18.7 mm-40 -75.79 156.64 34.34 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 110.283 179.983 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 107' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -165.13 137.05 4.24 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.138 . . . . 0.0 110.271 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 45.1 t . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 110.041 179.989 . . . . . . . . 0 0 . 1 stop_ save_